Articles in Journals

This page lists articles published in scientific journals that used GridUnesp’s computational resources. The list is organized chronologically, from most recent to oldest.

Note

If your article is not on this list, please contact the support team at support.ncc@unesp.br providing the publication details.

2026

1. M.B. de Abreu, L.C. da S. Neres, R. Zanchet, R. dos S. Rodrigues, D.N.R. de Sousa, A.A.C. Braga and M.Z. Corazza, Synthesis and characterization of a deep eutectic solvent-based magnetic molecularly imprinted polymer for selective adsorption of tebuconazole, Reactive and Functional Polymers, 225, 106799 (2026). DOI: https://doi.org/10.1016/j.reactfunctpolym.2026.106799

2. 13. Agenor, H.V. Capelato and D. Gadotti, Fitting the Sersic Profile to the Milky Way Bulge via Bayesian Sampling, Boletim da Sociedade Astronômica Brasileira, 37, no. 1, 253–255 (2026).

3. M.S. Franco, R. Costa e Silva, R.A.C. Souza, E.Y. Lee, J.M. Batista Junior and J.C. Pastre, Continuous-Flow Asymmetric Photocatalysis for the Synthesis of Natural and Unnatural α-Amino Acid Derivatives, ACS Org. Inorg. Au, 6, 282–287 (2026). DOI: https://doi.org/10.1021/acsorginorgau.6c00024

4. 3. Ye, W.-L. Qian, C.A. Bernardes, S.S. Padula, R.-H. Yue, Y. Xing and T. Kodama, Nonflow suppression in flow analysis with a maximum likelihood estimator, Phys. Rev. C 113, 044912 (2026). DOI: https://doi.org/10.1103/pc29-yh5l

5. 16. Venezuela, E. Marinho Jr., A.R. Rocha and C.E.P. Villegas, Layer-Dependent Optical Properties of Orthorhombic B2N2: Prospects for Photovoltaics, ACS Applied Energy Materials, 9, 5059–5068 (2026). DOI: https://doi.org/10.1021/acsaem.6c00153

6. R.A.N. Araujo, L. Liberato and O.C. Winter, The transport of large near-Earth objects into the Centaur region, Astronomy & Astrophysics, 709, A22 (2026). DOI: https://doi.org/10.1051/0004-6361/202556155

7. A.M. Varani, D.S. Domingues, C. Palma-Silva, M.-A. Van Sluys and the Brazilian Tropical Plant Genomics Working Group, Operationalizing tropical plant genomics in Brazil, Trends in Plant Science, Month 2026. DOI: https://doi.org/10.1016/j.tplants.2026.02.010

8. 12. Braga, A. Amarante, A. Ferreira, F. Monteiro and M. Martins, Surface Properties, Orbital Dynamics, and Thermophysical Modeling of the Primitive Asteroid (269) Justitia, The Planetary Science Journal, 7:46 (2026). DOI: https://doi.org/10.3847/PSJ/ae3d93

9. O.G.S. de Araújo, A.S. Alves, M. dos Santos Costa and K.F. Andriani, Stability trends of near- and equiatomic ConMom and MonCom (n + m = 2–15) subnanoalloys from DFT and K-means clustering, Physical Chemistry Chemical Physics 28, (2026). DOI: https://doi.org/10.1039/D5CP04970A

10. G.A. Caritá, V.M. de Oliveira, S. Mottola, D.L. Silva, S. Aljbaae, H. Hussmann, K. Willner and A.F.B.A. Prado, A numerical analysis of planar colliding binary companions, Communications in Nonlinear Science and Numerical Simulation 156, 109646 (2026). DOI: https://doi.org/10.1016/j.cnsns.2026.109646

11. R.M. Crowell, N.M. Lemes Da Silva, M.O. Paiano, M.L. Vis and O. Necchi Jr., Plastid genome structure and phylogenomics of the freshwater red algal order Batrachospermales (Rhodophyta), Journal of Phycology 62, 304–318 (2026). DOI: https://doi.org/10.1111/jpy.70135

12. 16. Pires, Synchronous spin–orbit resonances in earth co-orbital asteroids: A study using parametric and real-ephemeris models, Planetary and Space Science 271, 106243 (2026). DOI: https://doi.org/10.1016/j.pss.2026.106243

13. M.F.S. Costa, S.S. de Almeida, C. da S. Monteiro, V. Trinca, S. Ou, A. de M. Varani and V.A.C. de Abreu, EDTA-GUI: a plant-optimized graphical implementation of the EDTA pipeline enabling lineage-level classification and analysis, BMC Genomics 27, 229 (2026). DOI: https://doi.org/10.1186/s12864-026-12588-z

14. S.-F. Shen, G.-R. Li, X.-M. Kuang, W.-L. Qian, R.G. Daghigh, J.C. Morey, M.D. Green and R.-H. Yue, On hyperboloidal foliations in the study of black hole quasinormal modes, The European Physical Journal C, 86:53, 2026. DOI: https://doi.org/10.1140/epjc/s10052-026-15283-1

2025

1. 13. Chandler, P. Siguier and A. Varani, Emerging advances in prokaryotic transposition: TnPedia as a promising tool, Trends in Microbiology, Vol. 34, No. 3, pp. 239–241, March 2026. DOI: https://doi.org/10.1016/j.tim.2025.12.013

2. 1. Aires, N. Kokron, R. Rosenfeld, F. Andrade-Oliveira and V. Miranda, Mitigation of nonlinear galaxy bias with a theoretical-error likelihood, Journal of Cosmology and Astroparticle Physics, Issue 4, 2025. DOI: https://doi.org/10.1088/1475-7516/2025/04/070

3. 1. Roggero, M.H. Toyama, S.F. Sousa, Lands’ Cycle at the Crossroads: Phospholipid Remodelling, Oxidative Stress, Cellular Toxicity, and Therapeutic Targeting, ACS Pharmacology & Translational Science 2025 8 (11), 3729-3756. DOI: https://doi.org/10.1021/acsptsci.5c00482

4. J.A.S. Laranjeira, F.M. Gonzalo, V.J.R. Rivera, L.A. Cabral, P.A. Denis, J.R. Sambrano, Strain engineering in molybditene: A theoretical insight into the 2D phase of α-MoO₃, Next Materials 9 (2025) 101175. https://doi.org/10.1016/j.nxmate.2025.101175

5. 13. Agenor, D.C. Mourão, L. Dones, R. Langhi and M. Kohl, Spectral and Dynamic Study of 12p/Pons-Brooks, Revista Mexicana de Astronomía y Astrofísica, 61, 224-232, (2025). DOI: https://doi.org/10.22201/ia.01851101p.2025.61.03.10

6. 24. Zhang, Y. Zhu, E.F. Oliveira, T.S. Pieshkov, Q. Ai, T. Zhai, M.T. Chen, Y. Yan, T. Xie, R. Vajtai, J. Lou, and P.M. Ajayan, Nitrogen-Terminated Diamond Films for Antiscaling Coatings, ACS Nano 2025 19 (46), 39903-39914. DOI: https://doi.org/10.1021/acsnano.5c13554

7. F.A.P. Valeze, M.E.V. de Souza, B.P. Moreno, B.D.B. Sahm, A.L. Ieque, C.S. Fernandes, R.B.L. Scodro, L.V. Costa-Lotufo, M.R.B. do Carmo, A.N.L. Batista, J.M.B. Junior, E.A. Basso, M.H. Sarragiotto and D.C. Baldoqui, Bioprospecting of Labdane-Type Diterpenes From Austroeupatorium laetevirens: Molecular Networking, Structural Elucidation, and Biological Activity Evaluation, Chemistry & Biodiversity, 2025; 0:e02381. DOI: https://doi.org/10.1002/cbdv.202502381

8. J.F. Silva, I.D. Souto, J.R. Sambrano, A.R. Albuquerque and A,S. Maia, Exploring Symmetry-Independent Configurations in KTa0.5Nb0.5O3 Solid Solutions: A First-Principles, QTAIM, and AIMD Approach, ACS Omega, Articles ASAP (Article), Publication Date (Web): October 8, 2025. DOI: https://pubs.acs.org/action/showCitFormats?doi=10.1021/acsomega.5c08252

9. M.L.R.A. Ramalho, C.C.M. Fonseca, J.F. Silva, L.E.G da Cruz, G.B. Rocha, A.L.M. de Oliveira, B.J. Kennedy, A.R. Albuquerque, J.R. Sambrano and A.S. Maia, Vibrational Dynamics and Cation Mobility in the TTB Oxide K3Li2Nb5O15: A Combined Raman, AIMD, and QTAIM Study, The Journal of Physical Chemistry C 2025, 129, 30, 13791-13802 (C: Physical Properties of Materials and Interfaces), Publication Date (Web): July 18, 2025. DOI: https://doi.org/10.1021/acs.jpcc.5c03313

10. A.B. Filipak, M.I.X. Scapolan, S.S. Dias, R.A.N. Silva, A.M. Pires and R.D. Adati, Sensitization of a Europium Complex by Hydroxybenzoic Acid and Benzophenone: Optical and Solvatochromic Insights, Journal of Molecular Structure, Available online 30 July 2025, 143493. DOI: https://doi.org/10.1016/j.molstruc.2025.143493

11. L.F. Saraiva, A.C.F. Beltrame, A.G. Bispo-Jr, F.S.M. Canisares, A.N.C. Neto, R.T. Moura Jr, E. Kraka, S.A.M. Lima, A.M. Pires, Unfolding the Photophysical Behavior of Luminescent Polymeric Films Containing β-Diketonate Tetrakis EuIII Complexes via Multilayer Quantum Mechanics, American Chemical Society, Vol 10/Issue 28. DOI: https://doi.org/10.1021/acsomega.5c02434

12. Alexandre Alves, M. Dias, F. de Campos, L. Duarte and J. M. Hoff da Silva, Constraining Elko dark matter at the LHC with monophoton events, Published 4 April 2018, Europhysics Letters, Volume 121, Number 3. DOI: https://doi.org/10.1209/0295-5075/121/31001

13. 12. 6. Saraiva, A.G. Bispo-Jr., A. L. Costa, F. A. Sigoli, S.A. M. Lima, A.M. Pires, Dimensionality Reduction Expands the Frontiers of Lanthanide Luminescence Thermometry Beyond Single-Parametric Thermal Sensing, Chem. Mater, American Chemical Society, 0897-4756. DOI: https://doi.org/10.1021/acs.chemmater.4c03173

14. G.J. Mizumoto, N.H. Morgon, A.R. de Souza, V.F. Ximenes, Electrophilic Susceptibility of Graphene Quantum Dots: Hypochlorous versus Hypobromous Acids Experimental and Theoretical Study, ACS Omega 2025. DOI: https://doi.org/10.1021/acsomega.5c01500

15. C.E.P. Villegas, E.Marinho Jr, A.C. Dias, P. Venezuela and A.R. Rocha, Optical properties of TiS3 as a novel thin film for single-junction and tandem solar cells, arXiv:2504.06368v1 [cond-mat.mtrl-sci] 8 Apr 2025

16. N.M. L. Silva, R. M. Crowell, M.I. Vis, W.B. Chiasson, M.o. Paiano, Y.M.S. Lopes and O.J. Necchi, Investigation of mitochondrial genomes of members of the order Batrachospermales (Rhodophyta), Received 15 Nov 2024, Accepted 25 Feb 2025, Published online: 21 Mar 2025. DOI: https://doi.org/10.1080/00318884.2025.2473285

17. L.F. Saraiva, A.N.C. Neto, A.G. Bispo-Jr., M.M. Quintano, E. Kraka, L.D. Carlos, S.A.M. Lima, A.M. Pires and R.T. Moura Jr, Role of Vibronic Coupling for the Dynamics of Intersystem Crossing in Eu3+ Complexes: an Avenue for Brighter Compounds, J. Chem. Theory Comput. 2025, Published March 7, 2025. DOI: https://doi.org/10.1021/acs.jctc.4c01461

18. B.S.S. Leal, G.B. Ambrosano, G.R.A. Margarido, C. Palma-Silva, F. Pinheiro, Interploidy gene flow does not prevent adaptive genetic differentiation in sympatric populations of Epidendrum fulgens and E. puniceoluteum (Orchidaceae), Botanical Journal of the Linnean Society, boaf015. DOI: https://doi.org/10.1093/botlinnean/boaf015

19. L.A. Barison, M.I. Yoguim, A.R. Souza, N.H. Morgon, V.F. Ximenes, Albumin amplifies the dioxetane (AMPPD) chemiluminescence triggered by alkaline phosphatase: Light emerging from protein cavities, Journal of Photochemistry and Photobiology A: Chemistry, Volume 464, 2025, 116339. DOI: https://doi.org/10.1016/j.jphotochem.2025.116339

20. 6. Folegatti and E.F. Oliveira, Study of the interfacial properties of heterostructures based on aluminum and hydrogenated diamond, MRS Advances (2025). DOI: https://doi.org/10.1557/s43580-025-01190-2

21. J.A.S. Laranjeira, N.F. Martins, S.A. Azevedo, P.A. Denis and J.R. Sambrano, Unveiling the Superiority of naphthylene over biphenylene in silicon carbide 2D Architectures, Computational Materials Science, Volume 251, 2025, 113743. DOI: https://doi.org/10.1016/j.commatsci.2025.113743

2024

1. E.Y.Lee, V.M.S. Sousa, E.R. Mestriner, K. Bernardino, I.R. Nascimento and J.M. Batista Junior, Solvent effects in furofuran lignans revealed by vibrational CD spectroscopy, Phys. Chem. Chem. Phys., 2024, The Royal Society of Chemistry. DOI: http://dx.doi.org/10.1039/D4CP04673K

2. I.A. Brito, E.V.C. Levatti, L.O. Regasini, E.A. Ferreira, F.B. Lopes, J.P.S. Fernandes, J.M. Batista Jr., A.G. Tempone and J.H.G. Lago, Homologous acetylenic acetogenins from Porcelia macrocarpa R.E. (Fries) displayed potent activity against amastigotes from Trypanosoma cruzi, Phytochemistry, 2024, 114360. DOI: https://doi.org/10.1016/j.phytochem.2024.114360

3. W.L Qian, Q. Pan, G.R. Li, H. Guo, K. Lin and R.H. Yue, Green’s Function Approach for Late-Time Tail and Echoes in Damour–Solodukhin Type Wormholes, Astron. Nachr. e20240117. DOI: https://doi.org/10.1002/asna.20240117

4. 10. Gordon, B.F. de Aguiar, J. Rebouças, G. Brando, F. Falciano, V. Miranda, K. Koyama and H.A. Winther, Modeling nonlinear scales with the comoving Lagrangian acceleration method: Preparing for LSST Y1, Phys. Rev. D 110, 083529 – Published 24 October 2024. DOI: https://doi.org/10.1103/PhysRevD.110.083529

5. 10. Bhadra, L.M. Sassi, E.F. Oliveira, J.A. Hachtel, H. Parangusan, S.A. Mallick, Z. Ahmad, D.S. Galvao, A.B. Puthirath, R. Vajtai, P.M. Ajayan and N. Al-Thani, An Impedance Humidity Sensor Based on CVD Grown WSe2 2D Films, ACS Applied Electronic Materials Article ASAP. DOI: https://doi.org/10.1021/acsaelm.4c00863

6. F.H. Graciano, J.D. Szezech, Jr, A.M. Batista, E.D. Leonel, D.R. da Costa, and J.A. de Oliveira, Investigating the Stickiness in a Potential Well, International Journal of Bifurcation and Chaos. DOI: https://doi.org/10.1142/S021812742430026X

7. G.L. Rech and C.A Perottoni, Density functional theory plane-wave/pseudopotential calculations of the equation of state of rhenium in the terapascal regime, Journal of Physics: Conference Series 1609, 012014 (2020). DOI: https://doi.org/10.1088/1742-6596/1609/1/012014

8. G.L. Rech, A.L. Martinotto, J.E. Zorzi, and C.A. Perottoni, Pressure-induced second-order phase transition in fluorine, Physical Chemistry Chemical Physics, 25 9935-9943 (2023). DOI: https://doi.org/10.1039/D2CP05635F

9. R.H.M. Gomes, E.L.P. Perger, L.H. Vasques, E.G.M. Da Silva and R.P. Simões, Deep Learning Method Applied to Autonomous Image Diagnosis for Prick Test, Posted Date: 27 August 2024. DOI: https://doi.org/10.20944/preprints202408.1932.v1

10. J.A.L. Gomide, A.C.R. Moço, L.T.R. Tanaka, M.R.A. Alexandre, T.P. Roca, D.S.V. Dall’acqua, M.M.C.N. Soares, R.J. Oliveira, R.C. Lima, J.M. Madurro and A.G. Brito-Madurro, Advancement in SARS-CoV-2 diagnosis: A new and stable electrochemical biosensor for genomic RNA detection, Bioelectrochemistry, 2024, 108798. DOI: https://doi.org/10.1016/j.bioelechem.2024.108798

11. M.R. de Amorim, S.M. Schoellhorn, C.S. Barbosa, G.R. Mendes, K.L. Macedo, A.G. Ferreira, T. Venâncio, R.V.C. Guido, A.N.L. Batista, J.M. Batista Jr., E. Skellam and R.G.S. Berlinck, Structure and Biosynthesis of Perochalasins A–C, Open-Chain Merocytochalasans Produced by the Marine-Derived Fungus Peroneutypa sp. M16, J. Nat. Prod., American Chemical Society, 0163-3864. DOI: https://doi.org/10.1021/acs.jnatprod.4c00516

12. E.Marinho Jr., C.E.P. Villegas, P. Venezuela and A.R. Rocha, Many-Body Effects on Electronic Properties and Optical Response of Single-Layer Penta-NiN2 for Infrared Optoelectronics, August 15, 2024, ACS Applied Nano Materials, American Chemical Society. DOI: https://doi.org/10.1021/acsanm.4c03019

13. R.S. Ambekar, E.F. Oliveira, P. Pugazhenthi, S. Singh, D.R. Mahapatra, D.S. Galvao, and C.S. Tiwary, Drop-Weight Impact Resistance of 3D-Printed Complex Zeolite-Inspired Structures, Adv. Eng. Mater. 2024, 2400035. DOI: https://doi.org/10.1002/adem.202400035

14. V.F. Moreno, B.H. Barboza, L.M. Martins, C. Gaglieri, G. Bannach, A. Batagin-Neto and L.C.da Silva-Filho, Novel quinoline photoinitiators for dimethacrylate monomer photopolymerization under UV and blue light, European Polymer Journal, Volume 218, 18 September 2024, 113331. DOI: https://doi.org/10.1016/j.eurpolymj.2024.113331

15. G.S. Grandini, V.F. Ximenes, N.H. Morgon and A.R de Souza, Induced Chirality in Sulfasalazine by Complexation With Albumins: Theoretical and Experimental Study, Chirality, 2024; 36:e23696. DOI: https://doi.org/10.1002/chir.23696

16. S.A. Azevedo, J.A.S. Laranjeira, J.F. Silva, E. Longo e J.R. Sambrano, Ag-doped SrTiO3: Enhanced water splitting for hydrogen production, International Journal of Hydrogen Energy, Volume 79, 19 August 2024, Pages 199-207. DOI: https://doi.org/10.1016/j.ijhydene.2024.06.311

17. L.P. da Silva, C.H. Marchi, M. Meneguette and R. Suero, Fast convergence of SPH numerical solutions using robust algebraic multilevel, Journal of Computational Science, 2024, 102369. DOI: https://doi.org/10.1016/j.jocs.2024.102369

18. M.R. Cunha, B.S. do Amaral, J.E. Takarada, G.V. Valderrama, A.N.L. Batista, J.M. Batista Jr., Q.B. Cass, R.M. Couñago and K.B. Massirer, (S)-ML-SA1 Activates Autophagy Via TRPML1-TFEB Pathway, First published: 25 June 2024. DOI: https://doi.org/10.1002/cbic.202400506

19. M.R.S. Silvério, D.R. Callejon, J.M. Batista Jr., T.B. Riul, A.M. de Oliveira and N.P. Lopes, In vitro Metabolism and Cytotoxicity of Parthenolide: The Complete Identification of the Major Oxidative Product and the Evaluation of Trypanocidal and Leishmanicidal Activities, J. Braz. Chem. Soc. 2025, 36, 1, e-20240082, 1-8. DOI: https://dx.doi.org/10.21577/0103-5053.20240082

20. M.C. Guimaraes, R.A.N. Araujo and O.C. Winter, Past orbital evolution and its effects on the surface of (162173) Ryugu, MNRAS 532, 517–523 (2024). DOI: https://doi.org/10.1093/mnras/stae1494

21. E.L. S. de Souza, S.A. Gorbatov, B.M. Pierozzi, J.M.B. Junior, C.R.D. Correia, Enantioselective Synthesis of Dihydrobenzofurans, Dihydrobenzosulfones, and Dihydroindoles by Merging One-pot Intramolecular Heck-Matsuda Reactions from Anilines with Redox-Relay Process, First published: 27 May 2024. DOI: https://doi.org/10.1002/chem.202401115

22. 11. Ross, M.M. Zerillo, M. Chandler, A.M. Varani, Annotation and Comparative Genomics of Prokaryotic Transposable Elements, In: Setubal, J.C., Stadler, P.F., Stoye, J. (eds) Comparative Genomics. Methods in Molecular Biology, vol 2802. Humana, New York, NY. DOI: https://doi.org/10.1007/978-1-0716-3838-5_8

23. L.P. da Silva, M.M. Junior and C.H. Marchi, Numerical Solutions Applied to Heat Transfer with the SPH Method – A Verification of Approximations for Speed and Accuracy, DOI: https://doi.org/10.1007/978-3-031-28946-0

24. 2. Oliva, J. Velasco, G.L. Berto, I. Polikarpov, L. C. de Oliveira, F. Segato, Recombinant cellobiose dehydrogenase from Thermothelomyces thermophilus: Its functional characterization and applicability in cellobionic acid production, Bioresource Technology, Volume 402, June 2024, 130763. DOI: https://doi.org/10.1016/j.biortech.2024.130763

25. C.E.P. Villegas, E. Marinho Jr., P. Venezuela and A.R. Rocha, Optical spectra and exciton radiative lifetimes in bulk transition metal dichalcogenides, Phys. Chem. Chem. Phys., 2024, Advance Article. DOI: https://doi.org/10.1039/D3CP05949A

26. J.A. Durán-Fuentes, R. González-Muñoz, M. Daly and S.N. Stampar, Antholoba fabiani sp. nov. (Actiniaria, Metridioidea, Antholobidae fam. nov.), a new species and family of sea anemone of the southwestern Atlantic, Brazil, Mar. Biodivers. 54, 40 (2024). DOI: https://doi.org/10.1007/s12526-024-01433-9

27. C.E.P. Villegas, D. Romero-Abad and W.Y. Rojas, Elucidating the coherent and incoherent reflection of plane-waves in finite thickness media: a practical pedagogical application, Accepted Manuscript online 11 March 2024, 2024, European Physical Society. DOI: https://doi.org/10.1088/1361-6404/ad3269

28. 7. 1. Caritá, S. Aljbaae, M.H.M. Morais, A.C. Signor, V. Carruba, A.F.B.A. Prado and H. Hussmann, Image classification of retrograde resonance in the planar circular restricted three-body problem, Celest Mech Dyn Astron 136, 10 (2024). DOI: https://doi.org/10.1007/s10569-024-10181-8

29. 26. Donyavi, A. B. S. Serapiao and G. Batista, MC-SQ and MC-MQ: Ensembles for Multi-class Quantification, in IEEE Transactions on Knowledge and Data Engineering. DOI: https://doi.org/10.1109/TKDE.2024.3372011

30. R.C. Silva, F.S.M. Canisares, L.F. Saraiva, A.M. Pires and S.A.M. Lima, Featuring long-lifetime deep-red emitting iridiumIII complexes with high colour purity: insights into the excited state dynamics from spectroscopic and theoretical perspectives, Dalton Trans., 2024, 53, volume 12, pages5466-5477, The Royal Society of Chemistry. DOI: http://dx.doi.org/10.1039/D3DT02531D

31. C.H.T. dos Santos, E.E.A. Petrica, A.N.de L. Batista, E.D. Rodrigues, W.S. Garcez, A.C.F. de Albuquerque, F.M. dos Santos Jr., J.M.Batista Jr. and F.R. Garcez, 7.1′,8.3′- and 7.3′,8.5′-Connected Bicyclo[3.2.1]octanoids and Oxabicyclo[3.2.2]nonane-Type Neolignans from Ocotea aciphylla: Structures and Absolute Configurations, J. Nat. Prod. 2024, 87, 3, 456–469. DOI: https://doi.org/10.1021/acs.jnatprod.3c01013

32. 12. Li, W. Zhong, H. Liu, P. Espinosa-Artiles, Y.-m. Xu, C. Wang, J.M.V. Robles, T.A. Paz, M.C. Inácio, F. Chen and Y. Xu, A. A. Leslie Gunatilaka and István Molnár, Biosynthesis of Cytosporones in Leotiomycetous Filamentous Fungi, J. Am. Chem. Soc. 2024, 146, 9, 6189–6198. DOI: https://doi.org/10.1021/jacs.3c14066

33. 20. Pauletti, M. Sanino, L. Gimenes, I.M. Carvalho and V.V. França, Quantum phase transitions in one-dimensional nanostructures: a comparison between DFT and DMRG methodologies, DOI: https://doi.org/10.48550/arXiv.2402.12463

34. W.L. Qian, K. Lin, R.H. Yue, Y. Hama and T. Kodama, On the Partition Temperature of Massless Particles in High-Energy Collisions, Symmetry 2023, 15, 2035. DOI: https://doi.org/10.3390/sym15112035

35. 13. Capelin, A.D.K. Rodrigues, G.L.M. Monteiro, G.A.S. Martinez, L.T.F. Eleno and W.L. Qian, Classification of Wire Plastic Deformation Processes Using Convolutional Neural Networks, Jan-Dec, 2023, Volume:10, Pages:12P. DOI: https://doi.org/10.6036/NT10918

36. J.F.B. Manfro, G.L. Rech, J.E. Zorzi and C.A. Perottoni, Relativistic effects and pressure-induced phase transition in CsAu, Phys. Chem. Chem. Phys., 2024,26, 5529-5536. DOI: https://doi.org/10.1039/D3CP03716A

37. S.H. Libardi, A. Ahmad, F.B. Ferreira, R.J. Oliveira, Í.P. Caruso, F.A. Melo, S. de Albuquerque, D.R. Cardoso, A.C.B. Burtoloso and J.C. Borges, Interaction between diterpene icetexanes and old yellow enzymes of Leishmania braziliensis and Trypanosoma cruzi, International Journal of Biological Macromolecules, Volume 259, Part 2, 2024, 129192. DOI: https://doi.org/10.1016/j.ijbiomac.2023.129192

38. R.G. Viegas, I.B.S. Martins, M.N. Sanches, A.B.O. Junior, J.B. de Camargo, F.V. Paulovich and Vitor B.P. Leite, ELViM: Exploring Biomolecular Energy Landscapes through Multidimensional, bioRxiv preprint. DOI: https://doi.org/10.1101/2024.01.04.574173

39. I.B.S. Martins, R.G. Viegas, M.N. Sanches, A.S. de Araujo, and V.B.P. Leite, Probing Mastoparan-like Antimicrobial Peptides Interaction with Model Membrane Through Energy Landscape Analysis, J. Phys. Chem. B 2024, 128, 1, 163–171. DOI: https://doi.org/10.1021/acs.jpcb.3c05852

40. E.M. Jr., C.E.P. Villegas, P. Venezuela and A.R. Rocha, Many-body effects on the quasiparticle band structure and optical response of single-layer penta-NiN2, DOI: https://doi.org/10.48550/arXiv.2312.06394

41. R.R. de Sousa, A. Izidoro, R. Deienno and R. Dasgupta, Asteroids were born bigger: An implication of surface mass ablation during gas-assisted implantation into the asteroid belt, Icarus, Volume 410, 2024, 115910. DOI: https://doi.org/10.1016/j.icarus.2023.115910

42. S.M.C. de Lemos, A.R. Paschoal, R. Guyot, M. Medema and D.S. Domingues, Genome mining of metabolic gene clusters in the Rubiaceae family, Computational and Structural Biotechnology Journal, Volume 23, 2024, Pages 22-33. DOI: https://doi.org/10.1016/j.csbj.2023.11.034

2023

1. 12. Liberato, R. Araújo and O. Winter, The known large Near-Earth Objects’ highways: dynamical evolution, fates, and lifetimes, Eur. Phys. J. Spec. Top. 232, 3007–3021 (2023). DOI: https://doi.org/10.1140/epjs/s11734-023-01033-x

2. 1. Amarante, On the Possibility of Coorbital Particles around the Binary Asteroid (65803) Didymos after the DART Impact, Presentation #310.06 in the session Asteroids: Dynamics (Oral Presentation), Vol. 55, Issue 8 (DPS55 Abstracts) Published on Oct 23, 2023, Bulletin of the AAS, 55(8). https://baas.aas.org/pub/2023n8i310p06

3. R.A.N. de Araujo, L. Liberato and O.C. Winter, On the orbital inclination evolution of the current large NEOs, Eur. Phys. J. Spec. Top. 232, 3023–3035 (2023). DOI: https://doi.org/10.1140/epjs/s11734-023-01029-7

4. Jorge Enrique Hernández González and Alexandre Suman de Araujo, Alchemical Calculation of Relative Free Energies for Charge-Changing Mutations at Protein–Protein Interfaces Considering Fixed and Variable Protonation States, Journal of Chemical Information and Modeling Article ASAP. DOI: https://doi.org/10.1021/acs.jcim.3c00972

5. 6. Hilario, G. Polinário, M.R. de Amorim, W.B. Botero, T. Peixoto, T.A. Paz, M. Furlan, A.N. de Luca Batista, J.M. Batista Junior, T.M. Bauab and L.C. dos Santos, Copper ion-based chemical elicitation induces production of new benzofurans in Anthostomella brabeji, an endophytic fungus of Paepalanthus planifolius, Fitoterapia, 2023, 105706. DOI: https://doi.org/10.1016/j.fitote.2023.105706

6. 7. Benedetti-Rossi, R. Ribeiro, O.C. Winter, H.S. Gaspar, E. Vieira-Neto, Accretion of ice giant planets from massive protoplanets whose migration is blocked by Jupiter and Saturn, Monthly Notices of the Royal Astronomical Society, stad3017, Published: 05 October 2023. DOI: https://doi.org/10.1093/mnras/stad3017

7. 1. Galindo, G.G.B. Alves, F.C. Lavarda and A. Batagin-Neto, Interaction between components of polymeric light emitting electrochemical cells: A DFT case study for MDMO-PPV/KCF3SO3/PEO system, Computational Materials Science, Volume 230, 2023, 112514. DOI: https://doi.org/10.1016/j.commatsci.2023.112514

8. A.A.S. Gomes, N.C.M. Santos, L.R. Rosa, R.J. Borges, M.R.M. Fontes, K.G. Hamil, M.G. O’Rand & E.J.R. Silva, Interactions of the male contraceptive target EPPIN with semenogelin-1 and small organic ligands, Sci Rep 13, 14382 (2023). DOI: https://doi.org/10.1038/s41598-023-41365-1

9. A.N.L. Batista, C.H.T. Santos, A.C.F. de Albuquerque, F.M. Santos Jr., F.R. Garcez, J.M. Batista Jr., Absolute configuration reassignment of nectamazin A: implications to related neolignans, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2023, 123283. DOI: https://doi.org/10.1016/j.saa.2023.123283

10. 3. Li, E.F. Oliveira, A. Biswas, A.B. Puthirath, X. Zhang, A. Pramanik, E.J. Garratt, M.R. Neupane, B.B. Pate, A.G. Birdwell, T.G. Ivanov, T. Terlier, R. Vajtai, and P.M. Ajayan, Heteroatom Functionalization of H-Terminated Diamond Surfaces, ACS Appl. Mater. Interfaces 2023. DOI: https://doi.org/10.1021/acsami.3c07102

11. 7. 1. Caritá, A. C. Signor, M. H. M. Morais, R.E de Carvalho & A. F. B. A. Prado, Retrograde resonances at high mass ratio in the circular restricted 3-body problem, Nonlinear Dyn (2023). DOI: https://doi.org/10.1007/s11071-023-08779-y

12. 3. Ye, W.L. Qian, R.H. Yue, Y. Hama and T. Kodama, Utilizing the maximum likelihood estimator for flow analysis, DOI: https://doi.org/10.1103/PhysRevC.108.024901

13. L.S. Oliveira, C.M. Crnkovic, M.R. de Amorim, A. Navarro-Vázquez, T.A. Paz, V.F. Freire, M. Takaki, T. Venâncio, A.G. Ferreira, R.F. Saito, R. Chammas and R.G.S. Berlinck, Phomactinine, the First Nitrogen-Bearing Phomactin, Produced by Biatriospora sp. CBMAI 1333, J. Nat. Prod. 2023. DOI: https://doi.org/10.1021/acs.jnatprod.3c00383

14. J.M.B. Junior and V.P. Nicu, Simplified and Enhanced VCD Analysis of Cyclic Peptides Guided by Artificial Intelligence, Phys. Chem. Chem. Phys., 2023, Accepted Manuscript. DOI: https://doi.org/10.1039/D3CP01986A

15. I.L. Oliveira, P. Cardiff, C.E. Baccin, R.T. Tatit and J.L. Gasche, On the major role played by the lumen curvature of intracranial aneurysms walls in determining their mechanical response, local hemodynamics, and rupture likelihood, Computers in Biology and Medicine, Available online 17 June 2023, 107178. DOI: https://doi.org/10.1016/j.compbiomed.2023.107178

16. M.R. de Amorim, C.S. Barbosa, T.A. Paz, L.P. Ióca, K.J. Nicácio, L.F. P. de Oliveira, M.O. Goulart, J.M. Paulino, M.O. da Cruz, A.G. Ferreira, M. Furlan, S.P. de Lira, R.A. dos Santos, A. Rodrigues, R.V.C. Guido, and R.G.S. Berlinck, Polyketide- and Terpenoid-Derived Metabolites Produced by a Marine-Derived Fungus, Peroneutypa sp., J. Nat. Prod. 2023. DOI: https://doi.org/10.1021/acs.jnatprod.3c00175

17. Kai Lin1 and Wei-Liang Qian, Star quasinormal modes and onset of echoes, Chinese Phys. C in press, 2032. DOI: https://doi.org/10.1088/1674-1137/acd68

18. 3. Wiethan, I.B. Braga, V.H.M da Silva, J.M. Batista and C.R.D Correia, Enantioselective Synthesis of Isoindolones via Palladium – Catalyzed Intramolecular Heck-Mizoroki Reactions of Endocyclic Enamides Using N,N-Ligands, ChemCatChem 2023, e202300422. DOI: https://doi.org/10.1002/cctc.202300422

19. 20. Vermeyen, A.N.L. Batista, A.L. Valverde, W. Herrebout and J.M. Batista Jr, Pushing the boundaries of VCD spectroscopy in natural product chemistry, Phys. Chem. Chem. Phys., 2023, Advance Article. DOI: https://doi.org/10.1039/D3CP00886J

20. 15. Teixeira, I.B.S. Martins, T.Q. Froes, A. S. de Araújo and M.C. Nonato, Kinetic and structural studies of Mycobacterium tuberculosis dihydroorotate dehydrogenase reveal new insights into class 2 DHODH inhibition, Biochimica et Biophysica Acta (BBA) - General Subjects, 2023, 130378. DOI: https://doi.org/10.1016/j.bbagen.2023.130378

21. 3. Ye, W.L. Qian, R.H. Yue, Y. Hama and T. Kodama, MLE as a flow estimator, arXiv:2304.00336v1 [hep-ph]. DOI: https://doi.org/10.48550/arXiv.2304.00336

22. K.W.B. Hunvik, K.K. Seljelid, D. Wallacher, A. Kirch, L.P. Cavalcanti, P. Loch, P.M. Røren, P.H. Michels-Brito, R. Droppa-Jr, K.D. Knudsen, C.R. Miranda, J. Breu, and J.O. Fossum, Intercalation of CO2 Selected by Type of Interlayer Cation in Dried Synthetic Hectorite, Langmuir, American Chemical Society, 0743-7463. DOI: https://doi.org/10.1021/acs.langmuir.2c03093

23. A.P.R. Povinelli, L.C. Bertozo, G. Zazeria and V.F. Ximenes, A flaw in applying the FRET technique to evaluate the distance between ligands and tryptophan residues in human serum albumin: Proposal of correction, Journal of Photochemistry and Photobiology B: Biology, 2023, 112693. DOI: https://doi.org/10.1016/j.jphotobiol.2023.112693

24. G.H. Batista, G. Psofogiannakis, C.E. Junkermeier, R. Paupitz, Mechanical properties and deformation-driven band gap tuning on [N]-Carbophenes, Computational Materials Science, Volume 222, 2023,112103, 5 April 2023. DOI: https://doi.org/10.1016/j.commatsci.2023.112103

25. 13. Yoshida and R. Paupitz, Antiferromagnetic Ising model with frustration on Graphenylene lattice, Physica A: Statistical Mechanics and its Applications, Volume 614, 2023, 128566. DOI: https://doi.org/10.1016/j.physa.2023.128566

26. M.J. Motala, X. Zhang, P. Kumar, E.F. Oliveira, A. Benton, P. Miesle, R. Rao, P.R. Stevenson, D. Moore, A. Alfieri, J. Lynch, D. Austin, S. Post, G. Gao, S. Ma, H. Zhu, Z. Wang, I. Petrov, E.A. Stach, W.J. Kennedy, S. Vangala, J.M. Tour, D.S. Galvao, D. Jariwala, C. Muratore, M. Snure, P.M. Ajayan and N.R. Glavin, Synthesis of 2D van der Waals superlattices, heterostructures, and alloys from conversion of sequentially layered sub-nanometer metal films, Materials Today Nano, 2023, 100319. DOI: https://doi.org/10.1016/j.mtnano.2023.100319

27. G.G.B. Alves and A. Batagin-Neto, Local Reactivity on Carbon Quantum Dots: The Influence of the Geometries and Chemical Doping for Chemical Sensor Applications, J. Phys. Chem. C 2023. DOI: https://doi.org/10.1021/acs.jpcc.2c08612

28. 3. Cabal, G.A. Maciel and R. Martinez-Garcia, The evolutionary stability of antagonistic plant facilitation across environmental gradients, DOI: https://doi.org/10.1101/2023.02.05.527181

2022

1. R.J. de Oliveira, Coordinate-Dependent Drift-Diffusion Reveals the Kinetic Intermediate Traps of Top7-Based Proteins, J. Phys. Chem. B 2022. DOI: https://doi.org/10.1021/acs.jpcb.2c07031

2. R.V.R. Dias, C.T.A. Ferreira, P.A. Jennings, P.C. Whitford, and L. C. de Oliveira, Csk αC Helix: A Computational Analysis of an Essential Region for Conformational Transitions, J. Phys. Chem. B 2022. DOI: https://doi.org/10.1021/acs.jpcb.2c05408

3. 1. Dematei, S.R. Costa, D.C. Moreira, E.A. Barbosa, L.F.F. Albuquerque, A.G. Vasconcelos, T. Nascimento, P.C. Silva, A.É. Silva-Carvalho, F. Saldanha-Araújo, M.C.S. Mancini, L.G.S. Ponte, R.M.N. Bezerra, F.M. Simabuco, A. Batagin-Neto, G. Brand, T.K.S. Borges, P. Eaton and J.R.S.A. Leite, Antioxidant and Neuroprotective Effects of the First Tryptophyllin Found in Snake Venom (Bothrops moojeni), J. Nat. Prod. 2022. DOI: https://doi.org/10.1021/acs.jnatprod.2c00304

4. 10. Velasco, A.G.V. Sepulchro, P.M.R. Higasi, V.O.A. Pellegrini, D. Cannella, L.C. de Oliveira, I. Polikarpov, and F. Segato, Light Boosts the Activity of Novel LPMO from Aspergillus fumigatus Leading to Oxidative Cleavage of Cellulose and Hemicellulose, ACS Sustainable Chem. Eng. 2022, 10, 50, 16969–16984. DOI: https://doi.org/10.1021/acssuschemeng.2c06281

5. 25. liu, W.L. Qian, S. Chen and R.H. Yue, Black hole shadow in f(R) gravity with nonlinear electrodynamics, 2022 Chinese Phys. C. DOI: https://doi.org/10.1088/1674-1137/aca4bc

6. 20. Kotoulas, M.H.M. Morais and G. Voyatzis, The phase space structure of retrograde mean motion resonances with Neptune: the 4/5, 7/9, 5/8 and 8/13 cases, Celest Mech Dyn Astron 134, 52 (2022). DOI: https://doi.org/10.1007/s10569-022-10106-3

7. A.N.L. Batista, M.F. Brito, J.M. Batista Jr. and A.L. Valverde, Plakilactone J: Structure and absolute configuration, Tetrahedron Letters, 2022, 154241. DOI: https://doi.org/10.1016/j.tetlet.2022.154241

8. I.L.Oliveira, P.Cardiff, C.E.Baccin and J.L.Gasche, A numerical investigation of the mechanics of intracranial aneurysms walls: Assessing the influence of tissue hyperelastic laws and heterogeneous properties on the stress and stretch fields, Journal of the Mechanical Behavior of Biomedical Materials, 2022, 105498. DOI: https://doi.org/10.1016/j.jmbbm.2022.105498

9. 2. Pacakova, P.E. Vullum, A. Kirch, J. Breu, C.R. Miranda and J.O Fossum, Large bandgap insulating superior clay nanosheets, MRS Bulletin (2022). DOI: https://doi.org/10.1557/s43577-022-00349-8

10. K.W.B. Hunvik, R.J.S. Lima, A. Kirch, P. Loch, P.M. Røren, M.H. Petersen, S. Rudić, V.G. Sakai, K.D. Knudsen, C.R. Miranda, J. Breu, J.O Fossum and H.N. Bordallo, Influence of CO2 on Nanoconfined Water in a Clay Mineral, J. Phys. Chem. C 2022. DOI: https://doi.org/10.1021/acs.jpcc.2c03310

11. R.J.de Oliveira, Biotinylation Eliminates the Intermediate State of Top7 Designed with an HIV-1 Epitope, J. Phys. Chem. B 2022. DOI: https://doi.org/10.1021/acs.jpcb.2c04969

12. A.J.F.C. Fernandes, L.C. Bertozo, A.P.R. Povinelli, G. Zazeri, A.R. Souza, N.H. Morgon and V.F. Ximenes, 4-Dimethylamino-beta-nitrostyrene, a fluorescent solvatochromic probe to estimate the apparent dielectric constant in serum albumin: Experimental and molecular dynamics studies, Journal of Photochemistry and Photobiology A: Chemistry, Volume 433, 2022, 114197. DOI: https://doi.org/10.1016/j.jphotochem.2022.114197

13. 11. Zuo, X. Zhang, X. Huang, E.F. Oliveira, H. Guo, T. Zhai, W. Wang, P.J.J. Alvarez, M. Elimelech, P.M. Ajayan, J. Lou and Q. Li, Ultrahigh resistance of hexagonal boron nitride to mineral scale formation, Nat Commun 13, 4523 (2022). DOI: https://doi.org/10.1038/s41467-022-32193-4

14. N.F.A. Neto, J.C. Angelico, M.R.S Pelissari, L.P. Camargo, R.P. Simões, L.H. Dall’Antonia and J.H.D. da Silva, Reactive sputtering deposition of Co3O4 films and an evaluation of its use as an electrochemical sensor for ascorbic acid, J Mater Sci: Mater Electron (2022). DOI: https://doi.org/10.1007/s10854-022-08804-7

15. 3. Li, E.F. Oliveira, X. Zhang, A. Biswas, S. Roy, A.B. Puthirath, D.A. Ruzmetov, M.R. Neupane, J.D. Weil, A.G. Birdwell, T.G. Ivanov, T. Terlier, T. Gray, H. Kannan, R. Vajtai, D.S. Galvao and P.M. Ajayan, Amination of Boron-Doped Diamond Surfaces, Chem. Mater. 2022. DOI: https://doi.org/10.1021/acs.chemmater.2c00711

16. C.B. Pravda, T. Hegedűs, E.F. Oliveira, D. Berkesi, Á. Szamosvölgyi, Z. Kónya, R. Vajtai and Á. Kukovecz, Hexagonal Boron Nitride Nanosheets Protect Exfoliated Black Phosphorus Layers from Ambient Oxidation, Adv. Mater. Interfaces 2022, 2200857. DOI: https://doi.org/10.1002/admi.202200857

17. M.A.B. Baldassa, R.V.R. Dias, L.C. Oliveira and E. Feitosa, Aqueous mixtures of cornstarch and Pluronic® F127 studied by experimental and computational techniques, Food Research International, Available online 22 June 2022, 111515. DOI: https://doi.org/10.1016/j.foodres.2022.111515

18. C.Y. Shao, Y.J. Tan, C.G. Shao, K. Lin and W.L. Qian, Quasinormal oscillations and late-time tail of massless scalar perturbations of a magnetized black hole in Rastall gravity, Chinese Physics C. DOI: https://doi.org/10.1088/1674-1137/ac7855

19. R.B. Viana, R.M.L. Savedra, A.B.F. da Silva, A mechanistic view of the reaction between phosphine and fluorine atom: insights into PH3F isomers, Computational and Theoretical Chemistry, Available online 31 May 2022, 113769. DOI: https://doi.org/10.1016/j.comptc.2022.113769

20. E.S. Alvarenga, B.N.S. Pinto, A.R. Santos, W.F. Oliveira, V.F. de Paula, M.N. Oliveira, J.M.B. Junior and A.N.L. Batista, Structural elucidation by NMR assisted by DFT calculations of a novel natural product from Conchocarpus mastigophorus (Rutaceae), Asian J. Org. Chem., Accepted Author Manuscript, First published 05 May 2022. DOI: https://doi.org/10.1002/ajoc.202200182

21. M.M. Tavares, M. Ferro, B.S.S. Leal, C. Palma-Silva, Speciation with gene flow between two Neotropical sympatric species (Pitcairnia spp.: Bromeliaceae), Ecology and Evolution. 2022;12:e8834. DOI: https://doi.org/10.1002/ece3.8834

22. 1. Plácido, C.P. do Amaral, C. Teixeira, A. Nogueira, J. Brango-Vanegas, E.A. Barbosa, D.C. Moreira, A.É. Silva-Carvalho, M.G. da Silva, J.N. Dias, P. Albuquerque, F. Saldanha-Araújo, F.C.D.A. Lima, A. Batagin-Neto, S. Kuckelhaus, L.J. Bessa, J. Freitas, G.D. Brand, N.C. Santos, J.B. Relvas, P. Gomes, J.R.S.A. Leite and P. Eaton, Neuroprotective effects on microglia and insights into the structure–activity relationship of an antioxidant peptide isolated from Pelophylax perezi, J Cell Mol Med. 2022;00:1–15. DOI: https://doi.org/10.1111/jcmm.17292

23. D.R. da Costa, M. Hansen, M.R. Silva and E.D. Leonel, Tangent Method and Some Dynamical Properties of an Oval-Like Billiard, International Journal of Bifurcation and Chaos Vol. 32, No. 04, 2250052 (2022). DOI: https://doi.org/10.1142/S0218127422500523

24. 19. Malik, A. Khan, G. Rahman, N. Ali, H. Khan, S. Khan and M.D.P.T. Sotomayor, Core-shell magnetic molecularly imprinted polymer for selective recognition and detection of sunset yellow in aqueous environment and real samples, Environmental Research, Volume 212, Part A, September 2022, 113209. DOI: https://doi.org/10.1016/j.envres.2022.113209

25. L.P. da Silva, C.H. Marchi, M. Meneguette and A.C. Foltran, Robust RRE technique for increasing the order of accuracy of SPH numerical solutions, Mathematics and Computers in Simulation. DOI: https://doi.org/10.1016/j.matcom.2022.03.016

26. J.P. Cachaneski-Lopes, and A. Batagin-Neto, Effects of Mechanical Deformation on the Opto-Electronic Responses, Reactivity, and Performance of Conjugated Polymers: A DFT Study, Polymers 2022, 14, 1354. DOI: https://doi.org/10.3390/polym14071354

27. L.P. da Silva, C.H. Marchi, M. Meneguette, A.C. Foltran, Robust RRE technique for increasing the order of accuracy of SPH numerical solutions, Mathematics and Computers in Simulation, 2022. DOI: https://doi.org/10.1016/j.matcom.2022.03.016

28. A.K. da Silva, M.M. Santos, P.A. Candido, É.O. Lopes, F.R. Pavan, Z.A. Carneiro, M.V. da Silva, C.J.F. de Oliveira, A.A. Batista, R.J. de Oliveira, V.M. Deflon, P.I.S. Maia, Gold(III) heteroleptic complexes with SNS-thiosemicarbazonate ligands as cytotoxic agents: experimental and computational insights into the mechanism of action, Polyhedron, 2022, 115767. DOI: https://doi.org/10.1016/j.poly.2022.115767

29. C.R.S. Camilo, J.R. Ruggiero and A.S. de Araujo, A Method for Detection of Water Permeation Events in Molecular Dynamics Simulations of Lipid Bilayers, Braz J Phys 52, 62 (2022). DOI: https://doi.org/10.1007/s13538-022-01071-1

30. R.R. de Sousa, A. Morbidelli, R. Gomes, E.V. Neto, A. Izidoro and A.A. Alves, Dynamical origin of the Dwarf Planet Ceres, Icarus, Available online 18 February 2022, 114933. DOI: https://doi.org/10.1016/j.icarus.2022.114933

31. L.L. Manetti, I.L. Oliveira and E.M. Cardoso, Thermal efficiency of open-cell metal foams: Impact of foam thickness by comparing correlations and numerical modeling, Applied Thermal Engineering, Volume 207, 5 May 2022, 118219. DOI: https://doi.org/10.1016/j.applthermaleng.2022.118219

32. 20. Bresolin, T.L. Passafaro, C. U. Braz, A.A.C. Alves, R. Carvalheiro, L.A.L. Chardulo, G.J.M. Rosa and L.G. de Albuquerque, Investigating potential causal relationships among carcass and meat quality traits using structural equation model in Nellore cattle, Meat Science, Available online 14 February 2022, 108771. DOI: https://doi.org/10.1016/j.meatsci.2022.108771

33. J.R. Gubiani, D.I. Bernardi, C.C.P. De Paula, M.H.R. Seleghim, A.G. Ferreira, A.N.L. Batista, J.M. Batista Jr., L.F.P. Oliveira, S.P. Lira, J.E. Burdette and R.G.S. Berlinck, Absolute configuration of cytotoxic anthraquinones from a Brazilian cave soil-derived fungus, Aspergillus sp. SDC28, Arch. Pharm. 2022, e2100441. DOI: https://doi.org/10.1002/ardp.202100441

34. J.A. de Oliveira, H.M.J. de Mendonça, V.A. Favarim, R.E. de Carvalho and E.D. Leonel, Boundary crises and supertrack orbits in the Gauss map, Eur. Phys. J. Spec. Top. (2022). DOI: https://doi.org/10.1140/epjs/s11734-021-00402-8

35. C.E. Junkermeier, G. Psofogiannakis and R. Paupitz, Covalent adsorption of functional groups on N-carbophenes, 2022 Mater. Res. Express in press. DOI: https://doi.org/10.1088/2053-1591/ac4c19

36. M.R. de Amorim, T.A. Paz, L. da S. Pinto, F. Hilário, C.L. Zanini, A.C.C. Aguiar, D.E.S. Silva, M. Furlan, R.V.C. Guido, T.M. Bauab, A.V. de G. Netto, L.C. dos Santos, New Isoquinoline Alkaloids from Paraphaeosphaeria sporulosa F03, a Fungal Endophyte Isolated from Paepalanthus planifolius, Planta Med. 2022 Jan 19. DOI: https://doi.org/10.1055/a-1706-4642

37. L.M.Leidens, D.Matté, G.L.Rech, J.E.Zorzi, A.F.Michels, F.Alvarez, C.A.Perottoni and C.A.Figueroa, Different desorption rates prompting an indirect isotopic effect on nanoscale friction, Applied Surface Science Advances, Volume 7, February 2022, 100201. DOI: https://doi.org/10.1016/j.apsadv.2021.100201

38. K.W.Bø Hunvik, P. Loch, D. Wallacher, A. Kirch, L.P. Cavalcanti, M. Rieß, M. Daab, V. Josvanger, S. Grätz, F. Yokaichiya, K.D. Knudsen, C.R. Miranda, J. Breu, and J. Otto Fossum, CO2 Adsorption Enhanced by Tuning the Layer Charge in a Clay Mineral, Langmuir 2021, 37, 49, 14491–14499. DOI: https://doi.org/10.1021/acs.langmuir.1c02467

39. G.P. Oliveira, B.H. Barboza, Augusto Batagin-Neto, Polyaniline-based gas sensors: DFT study on the effect of side groups, Computational and Theoretical Chemistry, Volume 1207, 2022, 113526. DOI: https://doi.org/10.1016/j.comptc.2021.113526

40. J.P.B. Cuba, G.G.B. Alves, L.A. Galindo, J.V. Paulin and A. Batagin-Neto, Sulfonated melanin derivatives: theoretical evaluation of local reactivities and chemical structures, J Mol Model 27, 362 (2021). DOI: https://doi.org/10.1007/s00894-021-04982-z

41. A.G.D.A.Fernandes, R.B. Viana, R. Moreno-Fuquen, C.C. Gatto, E.S. Lang, Ma.Z. Modolo, A.K.S ilva, S.S. Lemos, A. Hagenbach, Ulrich Abram, V.M.Deflon, Characterization of oxorhenium(V) complexes with a benzyldithiocarbazate ligand: synthesis, spectroscopic and DFT analysis, Journal of Molecular Structure, Available online 8 November 2021, 131875. DOI: https://doi.org/10.1016/j.molstruc.2021.131875

42. J.Ben, A.L.Martinotto, G.L.Rech, J.E.Zorzi, C.A.Perottoni, Thermal expansion of continuous random networks of carbon, Journal of Non-Crystalline Solids Volume 576, 15 January 2022, 121260. DOI: https://doi.org/10.1016/j.jnoncrysol.2021.121260

2021

1. C.J.N. Chaves, B.S.S. Leal, D.R. Rossatto, U. Berger & C. Palma-Silva, Deforestation is the turning point for the spreading of a weedy epiphyte: an IBM approach, Sci Rep 11, 20397 (2021). DOI: https://doi.org/10.1038/s41598-021-99798-5

2. V.G. Contessoto, P.H.B. Ferreira, J. Chahine, V.B.P. Leite, and R.J. Oliveira, Small Neutral Crowding Solute Effects on Protein Folding Thermodynamic Stability and Kinetics, J. Phys. Chem. B 2021. DOI: https://doi.org/10.1021/acs.jpcb.1c07663

3. D.L.Z. Caetano, S.J. de Carvalho, G.V. Bossa, and S. May, Monte Carlo simulations and mean-field modeling of electric double layers at weakly and moderately charged spherical macroions, Phys. Rev. E 104, 034609 – Published 23 September 2021

4. R.S. Ambekar, E.F. Oliveira, B. Kushwaha, V. Pal, P.M. Ajayan, A.K. Roy, D.S. Galvao, C.S.Tiwary, Flexure resistant 3D printed zeolite-inspired structures Additive Manufacturing, Available online 17 September 2021, 102297. DOI: https://doi.org/10.1016/j.addma.2021.102297

5. A.B. Puthirath, A.P. Balan, E.F. Oliveira, V.Sreepal, F.C.R Hernandez, G. Gao, N. Chakingal, L.M. Sassi, P. Thibeorchews, G. Costin, R. Vajtai, D.S. Galvao, R.R. Nair, and P.M. Ajayan, Apparent Ferromagnetism in Exfoliated Ultrathin Pyrite Sheets, J. Phys. Chem. C 2021. DOI: https://doi.org/10.1021/acs.jpcc.1c04977

6. M.J.S. Oliveira, C.S. Martin, R.J.G. Rubira, A. Batagin-Neto, C.J.L. Constantino and R.F. Aroca, Surface-enhanced Raman scattering of thiram: Quantitative and theoretical analyses, Journal of Raman Spectroscopy. DOI: https://doi.org/10.1002/jrs.6222

7. G.S.L. Fabris, C.A. Paskocimas, J.R.Sambrano and R. Paupitz, One- and two-dimensional structures based on gallium nitride, Journal of Solid State Chemistry, Available online 16 August 2021, 122513. DOI: https://doi.org/10.1016/j.jssc.2021.122513

8. 10. 22. Paulin, A. Batagin-Neto, B. Naydenov, K. Lips and C. F. O. Graeff, High-Field/High-Frequency EPR spectroscopy on synthetic melanin: on the origin of carbon-centered radicals, Mater. Adv., 2021. DOI: https://doi.org/10.1039/D1MA00446H

9. H.M. Campos, F.A.S. Lazzarin and A.V. Pantaleão, Solution of AePW-2 Test Cases Using Open-Source Code, International Journal of Advanced Engineering Research and Science (IJAERS), Vol-8, Issue-6; Jun, 2021. DOI: https://dx.doi.org/10.22161/ijaers.86.34

10. G.S.C. Silva, B.F. Melo, F.F. Roxo, L.E. Ochoa, O.A. Shibatta, M.H. Sabaj and C. Oliveira, Phylogenomics of the bumblebee catfishes (Siluriformes: Pseudopimelodidae) using ultraconserved elements, Journal of Zoological Systematics and Evolutionary Research, 00, 1–11. DOI: https://doi.org/10.1111/jzs.12513

11. M.T.C. Thomé, B.C. Carstens, M.T. Rodrigues, P.M. G. Jr, J. Alexandrino and C.F.B. Haddad, A role of asynchrony of seasons in explaining genetic differentiation in a Neotropical toad, Heredity (2021). DOI: https://doi.org/10.1038/s41437-021-00460-7

12. P.H.G.Guedes, J.G.Brussasco, A.C.R.Moço, D.D.Moraes, J.M.R.Flauzino, L.F.G.Luz, M.T.G.Almeida, Má.N.Soares, R.J.Oliveira, J.M.Madurro and A.G.Brito-Madurro, Ninhydrin as a novel DNA hybridization indicator applied to a highly reusable electrochemical genosensor for Candida auris, Talanta, Available online 8 July 2021, 122694. DOI: https://doi.org/10.1016/j.talanta.2021.122694

13. 7. Zazeri, A.P.R. Povinelli, N.M. Pavan, D.R. Carvalho, C.L. Cardoso, V.F. Ximenes, Experimental Studies and Computational Modeling on Cytochrome C Reduction by Quercetin: the role of oxidability and binding affinity, Journal of Molecular Structure, Available online 29 June 2021, 130995. DOI: https://doi.org/10.1016/j.molstruc.2021.130995

14. R.B. Viana, A.C.P. Machado, L.S. Marques, M.Z.Modolo, D.O. Santos, Unravelling the diarsenic hydrides: reactivity and spectroscopic properties, Journal of Molecular Structure, Available online 27 June 2021, 130971. DOI: https://doi.org/10.1016/j.molstruc.2021.130971

15. A.B. Puthirath, E.F. Oliveira, G. Gao, N. Chakingal, H. Kannan, C. Li, X. Zhang, A. Biswas, M.R. Neupane, B.B. Pate, D.A. Ruzmetov, A.G. Birdwell, T.G. Ivanov, D.S. Galvao*, R. Vajtai, and P.M. Ajayan, Oxygenation of Diamond Surfaces via Hummer’s Method, Chem. Mater. 2021. DOI: https://doi.org/10.1021/acs.chemmater.1c00772

16. 3. Li, X. Zhang, E.F. Oliveira, A.B. Puthirath, M.R. Neupane, J.D. Weil, A.G. Birdwell, T.G. Ivanov, S. Kong, T. Gray, H. Kannan, A. Biswas, R. Vajtai, D.S. Galvao and P.M. Ajayan, Systematic comparison of various oxidation treatments on diamond surface, Carbon, Available online 17 June 2021. DOI: https://doi.org/10.1016/j.carbon.2021.06.050

17. F.L.M. López, S. Khan, G. Picasso and M.D.P.T. Sotomayor, A novel highly sensitive imprinted polymer-based optical sensor for the detection of Pb(II) in water samples, Environmental Nanotechnology, Monitoring & Management, Available online 12 June 2021, 100497. DOI: https://doi.org/10.1016/j.enmm.2021.100497

18. J.P. Cachaneski-Lopes & A. Batagin-Neto, Effects of structural distortion on the optoelectronic properties and reactivity of fullerenes: a DFT study, J Nanostruct Chem (2021). DOI: https://doi.org/10.1007/s40097-021-00408-7

19. B.S.S. Leal, C.J.N. Chaves, V.A. Graciano, C. Boury, L.A.P. Huacre, M. Heuertz and C. Palma-Silva, Evidence of local adaptation despite strong drift in a Neotropical patchily distributed bromeliad, Heredity (2021). DOI: https://doi.org/10.1038/s41437-021-00442-9

20. G.S.C. Silva, F.F. Roxo, B.F. Melo L.E. Ochoa, F.A. Bockmann, M.H. Sabaj, F.C. Jerep, F. Foresti, R.C. Benine and C.Oliveira, Evolutionary history of Heptapteridae catfishes using ultraconserved elements (Teleostei, Siluriformes), Zool Scr. 2021; 00: 1–12. DOI: https://doi.org/10.1111/zsc.12493

21. D.S. Alvares, I.B. Santana Martins, T.G. Viegas, M.S. Palma, A.S. de Araujo, S.J. de Carvalho and J.R. Neto, Modulatory Effects of Acidic pH and Membrane Potential on the Adsorption of pH-Sensitive Peptides to Anionic Lipid Membrane, Membranes 2021, 11, 307. DOI: https://doi.org/10.3390/membranes11050307

22. 19. Siddique, C.C. Gowda, R. Tromer, S. Demiss, A.R.S. Gautam, O.E. Femi, P. Kumbhakar*, D.S. Galvao*, A. Chandra*, and C.S. Tiwary, Scalable Synthesis of Atomically Thin Gallium Telluride Nanosheets for Supercapacitor Applications, ACS Appl. Nano Mater. 2021. DOI: https://doi.org/10.1021/acsanm.1c00428

23. V.S. Londero, T.A. Costa-Silva, G.M. Antar, J.B. Baitello, L.V. F. de Oliveira, F.F. Camilo, A.N. L. Batista, J.M. Batista Jr., A.G. Tempone, and J.H.G. Lago, Antitrypanosomal Lactones from Nectandra barbellata, J. Nat. Prod. 2021. DOI: https://doi.org/10.1021/acs.jnatprod.0c01303

24. I.L. Oliveira, G.B. Santos, J.L. Gasche, J. Militzer, C.E. Baccin, Non-Newtonian Blood Modeling in Intracranial Aneurysm Hemodynamics: Impact on the Wall Shear Stress and Oscillatory Shear Index Metrics for Ruptured and Unruptured Cases, J Biomech Eng. Jul 2021, 143(7): 071006. DOI: https://doi.org/10.1115/1.4050539

25. F.C. Freitas, P.H.B. Ferreira, D.C. Favaro, and R.J. de Oliveira, Shedding Light on the Inhibitory Mechanisms of SARS-CoV-1/CoV-2 Spike Proteins by ACE2-Designed Peptides, J. Chem. Inf. Model. 2021. DOI: https://doi.org/10.1021/acs.jcim.0c01320

26. 11. Sanches, R.V.R.Dias, P.H.da Silva, I.P.Caruso, M.A.Fossey, F.P.de Souza, L.C.de Oliveira and F.A.Melo Thermodynamic profile and molecular modeling of the interaction between Grb2 dimer and flavonoids Rutin and Morin, Journal of Molecular Structure, 2021, 130164. DOI: https://doi.org/10.1016/j.molstruc.2021.130164

27. Maria Tereza C. Thomé Bryan C. Carstens Miguel T. Rodrigues João Alexandrino Célio F. B. Haddad, Genomic data from the Brazilian sibilator frog reveal contrasting pleistocene dynamics and regionalism in two South American dry biomes, J Biogeogr. 2021; 00: 1–12. DOI: https://doi.org/10.1111/jbi.14064

28. I.L. Oliveira, G.B. Santos, J. Militzer, C.E. Baccin, R. T. Tatit and J. L. Gasche, A longitudinal study of a lateral intracranial aneurysm: identifying the hemodynamic parameters behind its inception and growth using computational fluid dynamics, Journal of the Brazilian Society of Mechanical Sciences and Engineering volume 43, Article number: 138 (2021). DOI: https://doi.org/10.1007/s40430-021-02836-6

29. A.P.C. Siqueira, E.Y. Ionashiro, G. Bannach, A.R. de Souza, N.H. Morgon, M.A. Soares, A.B. Siqueira and M.I.G. Leles, Spectroscopy And Thermal Studies Of Valsartan Compounds With Metals Mn(II), Fe(II), Co(II), Ni(II), Cu(II) And Zn(II) In The Solid State, Thermochimica Acta, 2021, 178892. DOI: https://doi.org/10.1016/j.tca.2021.178892

30. C.R.S. Camilo, J.R. Ruggiero and A.S. de Araujo, A method for detection of permeation events in Molecular Dynamics simulations of lipid bilayers, bioRxiv. DOI: https://doi.org/10.1101/2021.01.20.427278

31. D.R. da Costa, J.G.S. Rocha, L,S. de Paiva, R.O. Medrano-T, Logistic-like and Gauss coupled maps: The born of period-adding cascades, Chaos, Solitons & Fractals Volume 144, March 2021, 110688. DOI: https://doi.org/10.1016/j.chaos.2021.110688

32. J.F. da Silva, Í.P.Caruso and E.D. Filho, Interaction between iron ion and dipole carbon monoxide inside spherical cavities, The European Physical Journal D volume 75, Article number: 22 (2021). DOI: https://doi.org/10.1140/epjd/s10053-020-00018-y

2020

1. M.A.G.V. Jr., D.A. Teixeira, D.L. Azevedo, G.T. Feliciano, A.V. Benedetti and C.S. Fugivara, Caprylate Salts Based on Amines as Volatile Corrosion Inhibitors for Metallic Zinc: Theoretical and Experimental Studies, Front. Chem., 31 May 2017. DOI: https://doi.org/10.3389/fchem.2017.00032

2. 7. Zazeri, A.P.R. Povinelli, M.F. Lima and M.L. Cornélio, Detailed Characterization of the Cooperative Binding of Piperine with Heat Shock Protein 70 by Molecular Biophysical Approaches, Biomedicines 2020, 8, 629. DOI: https://doi.org/10.3390/biomedicines8120629

3. Ruddy L. Mesa, Javier E. L. Villa, Sabir Khan, Rafaella R. Alves Peixoto, Marcelo A. Morgano, Luís Moreira Gonçalves, Maria D. P. T. Sotomayor and Gino Picasso, Rational Design of an Ion-Imprinted Polymer for Aqueous Methylmercury Sorption, Nanomaterials 2020, 10(12), 2541. DOI: https://doi.org/10.3390/nano10122541

4. B.S.S. Leal, M.M. Brandão, C. Palma-Silva & F. Pinheiro, Differential gene expression reveals mechanisms related to habitat divergence between hybridizing orchids from the Neotropical coastal plains, BMC Plant Biology volume 20, Article number: 554 (2020). DOI: https://doi.org/10.1186/s12870-020-02757-x

5. J.P.L.F. Cairo, D. Cannella, L.C. Oliveira, T.A. Gonçalves, M.V. Rubio, C.R.F. Terrasan, R. Tramontina, L.S. Mofatto, Ma.F. Carazzolle, W. Garcia, C. Felby, A. Damasio, P.H. Walton and F. Squina, On the roles of AA15 lytic polysaccharide monooxygenases derived from the termite Coptotermes gestroi, Journal of Inorganic Biochemistry, Available online 23 November 2020, 111316. DOI: https://doi.org/10.1016/j.jinorgbio.2020.111316

6. P.P.G. Taucce, C.E. Costa-Campos, Célio F.B. Haddad and T.R. de Carvalho, A New Amazonian Species of the Diminutive Frog Genus Adelophryne (Anura: Brachycephaloidea: Eleutherodactylidae) from the State of Amapá, Northern Brazil, Copeia (2020) 108 (4): 746–757. DOI: https://doi.org/10.1643/CH-19-254

7. A.P.P.K. Hendges, E.F. dos Santos, S.D. Teixeira, F.S. Santana, M.M. Trezzi, A.N.L. Batista, J.M. Batista Jr., V.A. de Lima, F.A. Marques and B.H.L.N.S. Maia, Phytotoxic Neocassane Diterpenes from Eragrostis plana, J. Nat. Prod. 2020. DOI: https://doi.org/10.1021/acs.jnatprod.0c00324

8. G.L. Rech, A.L. Martinotto, N.M. Balzaretti and C.A. Perottoni, Fitting of interatomic potentials by a differential evolution algorithm, Computational Materials Science, Volume 187, 1 February 2021, 109929. DOI: https://doi.org/10.1016/j.commatsci.2020.109929

9. J.V. Paulin, A. Batagin-Neto, P. Meredith, C.F.O. Graeff and A.B. Mostert, Shedding Light on the Free Radical Nature of Sulfonated Melanins, The Journal of Physical Chemistry B Article ASAP. DOI: https://doi.org/10.1021/acs.jpcb.0c08097

10. A.A.S. Gomes, F.F. Cardoso, M.F. Souza, C.L.P. Oliveira, D. Perahia, A.J. Magro and M.R.M. Fontes, The allosteric activation mechanism of a phospholipase A2-like toxin from Bothrops jararacussu venom: a dynamic description, Scientific Reports volume 10, Article number: 16252 (2020). DOI: https://doi.org/10.1038/s41598-020-73134-9

11. G.B. Santos, I. Oliveira, J.L. Gasche, J. Militzer and C.E. Baccin, Stent-Induced Vascular Remodeling in Two-Step Stent-Assisted Coiling Treatment of Brain Aneurysms: A Closer Look Into the Hemodynamic Changes During the Stent Healing Period, J Biomech Eng. DOI: https://doi.org/10.1115/1.4048645

12. V.Y. Suzuki, L.H.C. Amorin, N.H.de Paula, A.R. Albuquerque, M.S. Li, J.R. Sambrano, E.Longo, F.A. La Porta, New insights into the nature of the bandgap of CuGeO3 nanofibers: Synthesis, electronic structure, and optical and photocatalytic properties, Materials Today Communications, Available online 28 September 2020, 101701. DOI: https://doi.org/10.1016/j.mtcomm.2020.101701

13. R.S. Ambekar, E.F. Oliveira, B. Kushwaha, V. Pal, L.D. Machado, S.M. Sajadi, R.H. Baughman, P.M. Ajayan, A.K. Roy, D.S. Galvao and C.S. Tiwary, On the mechanical properties of atomic and 3D printed zeolite-templated carbon nanotube networks, Additive Manufacturing, Available online 28 September 2020, 101628. DOI: https://doi.org/10.1016/j.addma.2020.101628

14. J.A.C. Guedes, Y.G. Santiago, L. dos R. Luz, M.F.S. Silva, C.M.C. Ramires, M.A.C. de Lima, V.R. de Oliveira, C.do Ó Pessoa, K.M. Canuto, E.S. de Brito, M.F. Lima, R.E. Alves, D. Zampieri, R.F. do Nascimento and G.J. Zocolo, Comparative analyses of metabolic fingerprint integrated with cytotoxic activity and in silico approaches of the leaves extract of Spondias mombin L. and Spondias tuberosa Arr. Cam. from Northeast, Brazil, Phytochemistry Letters, Volume 40, December 2020, Pages 26-36. DOI: https://doi.org/10.1016/j.phytol.2020.09.003

15. 7. Zazeri, A.P.R. Povinelli, M. de F. Lima and M.L. Cornélio, The Cytokine IL-1β and Piperine Complex Surveyed by Experimental and Computational Molecular Biophysics, Biomolecules 2020, 10, 1337. DOI: http://doi.org/10.3390/biom10091337

16. M.R. de Amorim, E.M.K. Wijeratne, S. Zhou, A.E. Arnold, A.N.L. Batista, J.M.Batista, L.C.dos Santos and A.A.L. Gunatilaka, An epigenetic modifier induces production of 3-(4-oxopyrano)-chromen-2-ones in Aspergillus sp. AST0006, an endophytic fungus of Astragalus lentiginosus, Tetrahedron, Available online 22 August 2020, 131525. DOI: https://doi.org/10.1016/j.tet.2020.131525

17. M.R.Pereira Cabral, M. Cecchetto, J.M. Batista Jr, A.N.L. Batista, M.A. Foglio, A.L.T.G. Ruiz, M.R.B. do Carmo, W.F. da Costa, D.C. Baldoqui and M.H. Sarragiotto, Cytotoxic sesquiterpene lactones from Campuloclinium macrocephalum (=Eupatorium macrocephalum), Phytochemistry, Volume 179, November 2020, 112469. DOI: https://doi.org/10.1016/j.phytochem.2020.112469

18. A.A. Kitos, D.A. Gálico, R. Castañeda, J.S. Ovens, M. Murugesu, and J.L. Brusso, Stark Sublevel-Based Thermometry with Tb(III) and Dy(III) Complexes Cosensitized via the 2-Amidinopyridine Ligand, Inorg. Chem. 2020, 59, 15, 11061–11070. DOI: https://doi.org/10.1021/acs.inorgchem.0c01534

19. G.S.L.Fabris, C.A. Paskocimas, J.R. Sambrano and R. Paupitz, New 2D nanosheets based on the octa-graphene, Journal of Solid State Chemistry, Volume 290, October 2020, 121534. DOI: https://doi.org/10.1016/j.jssc.2020.121534

20. D.R. da Costa, M. S. Palmero, J.A. Méndez-Bermúdez, K.C. Iarosz, J.D. Szezech Jr and A.M. Batista, Tilted-hat mushroom billiards: Web-like hierarchical mixed phase space, Communications in Nonlinear Science and Numerical Simulation, Volume 91, December 2020, 105440. DOI: https://doi.org/10.1016/j.cnsns.2020.105440

21. 13. Lianza, M.H. Verdan, J.P. de Andrade, F. Poli, L.C. de Almeida, L.V. Costa-Lotufo, Á.C. Neto, S.C.C. Oliveira, J.Bastida, A.N.L. Batista, J.M. Batista Jr. and W.S. Borges, Isolation, Absolute Configuration and Cytotoxic Activities of Alkaloids from Hippeastrum goianum (Ravenna) Meerow (Amaryllidaceae), J. Braz. Chem. Soc., Vol. 00, No. 00, 1-11, 2020. DOI: http://dx.doi.org/10.21577/0103-5053.20200116

22. D.L.Z. Caetano, S.J. de Carvalho, R. Metzler and A.G. Cherstvy, Critical adsorption of multiple polyelectrolytes onto a nanosphere: splitting the adsorption–desorption transition boundary, J. R. Soc. Interface 17: 20200199. DOI: https://doi.org/10.1098/rsif.2020.0199

23. L.J. Krayer, K.J. Palm, C. Gong, A. Torres, C.E.P. Villegas, A.R. Rocha, M.S. Leite and J.N Munday, Enhanced near-infrared photoresponse from nanoscale AgAu alloyed films, ACS Photonics 2020. DOI: https://doi.org/10.1021/acsphotonics.0c00140

24. P.P.G. Taucce, J.S. Nascimento, C.C. Trevisan, F.S.F. Leite, D.J. Santana, C.F.B. Haddad and M.F. Napoli, A New Rupicolous Species of the Pristimantis conspicillatus Group (Anura: Brachycephaloidea: Craugastoridae) from Central Bahia, Brazil, J. of Herpetology, 54(2):245-257 (2020). DOI: https://doi.org/10.1670/19-114

25. 12. Sharma, T. Botari, C.S. Tiwary, and A. Halder, Hydrogen Evolution at the In Situ MoO3/MoS2 Heterojunctions Created by Nonthermal O2 Plasma Treatment, ACS Appl. Energy Mater. 2020. DOI: https://doi.org/10.1021/acsaem.0c00369

26. G.S. Torrezan, C.R. Polaquini, M.F. Lima, L.O. Regasini, Use of glycerol, waste glycerol from biodiesel production and other protic solvents in bioactive α,β-unsaturated ketones synthesis, Sustainable Chemistry and Pharmacy, Volume 16, June 2020, 100250. DOI: https://doi.org/10.1016/j.scp.2020.100250

27. 6. Namouni, M.H.M. Morais, An interstellar origin for high-inclination Centaurs, Monthly Notices of the Royal Astronomical Society, Volume 494, Issue 2, May 2020, Pages 2191–2199. DOI: https://doi.org/10.1093/mnras/staa712

28. M.T.T. Santos, R.F. de Magalhães, M.L. Lyra, F.R. Santos, H. Zaher, L.O.M. Giasson, P.C.A. Garcia, A.C. Carnaval and C.F.B. Haddad, Multilocus phylogeny of Paratelmatobiinae (Anura: Leptodactylidae) reveals strong spatial structure and previously unknown diversity in the Atlantic Forest hotspot, Molecular Phylogenetics and Evolution, Available online 11 April 2020, 106819. DOI: https://doi.org/10.1016/j.ympev.2020.106819

29. G.G.B. Alves, F.C.Lavarda, C.F.O. Graeff, A. Batagin-Neto, Reactivity of eumelanin building blocks: A DFT study of monomers and dimers, Journal of Molecular Graphics and Modelling, Available online 8 April 2020, 107609. DOI: https://doi.org/10.1016/j.jmgm.2020.107609

30. 1. Plácido, J. Bueno, E.A. Barbosa, D.C. Moreira, J. do N. Dias, W.F. Cabral, P. Albuquerque, L.J. Bessa, J. Freitas, S.A.S. Kuckelhaus, F.C.D.A. Lima, A. Batagin-Neto, G.D. Brand, J.B. Relvas, J.R.S.A. Leite and Peter Eaton, The Antioxidant Peptide Salamandrin-I: First Bioactive Peptide Identified from Skin Secretion of Salamandra Genus (Salamandra salamandra), Biomolecules 2020, 10, 512. DOI: https://doi.org/10.3390/biom10040512

31. C.S. Cassini, P.P.G. Taucce, T.R. de Carvalho, A. Fouquet, M. Solé, C.F.B. Haddad and P.C.A. Garcia, One step beyond a broad molecular phylogenetic analysis: Species delimitation of Adenomera marmorata Steindachner, 1867 (Anura: Leptodactylidae), Published: February 21, 2020. DOI: https://doi.org/10.1371/journal.pone.0229324

32. L.E. Ochoa, A. Datovo, C. Do Nascimiento, F.F. Roxo, M.H. Sabaj, J. Chang, B.F. Melo, G.S.C. Silva, F. Foresti, M. Alfaro and C. Oliveira, Phylogenomic analysis of trichomycterid catfishes (Teleostei: Siluriformes) inferred from ultraconserved elements, Sci Rep 10, 2697 (2020). DOI: https://doi.org/10.1038/s41598-020-59519-w

33. J.P.G. Rodríguez, D.I. Bernardi, J.R. Gubiani, J.M. de Oliveira, R.P. Morais-Urano, A.F. Bertonha, K.F. Bandeira. J.I.Q. Bulla, L.D. Sette, A.G. Ferreira, J.M. Batista Jr., T.de S. Silva, R.A. dos Santos, C.H.G. Martins, S.P. Lira, M.G. da Cunha, D.B.B. Trivella, N. Grazzia, N.E.S. Gomes, F.Gadelha, D.C. Miguel, A.C. G. Cauz, M. Brocchi and R.G.S. Berlinck, Water-Soluble Glutamic Acid Derivatives Produced in Culture by Penicillium solitum IS1-A from King George Island, Maritime Antarctica, J. Nat. Prod. 2020. DOI: https://doi.org/10.1021/acs.jnatprod.9b00635

2019

1. F.B. da Silva, V.M. de Oliveira, M.N. Sanches, V.G. Contessoto and V.B.P. Leite, Rational Design of Chymotrypsin Inhibitor 2 by Optimizing Non-Native Interaction, J. Chem. Inf. Model. 201. DOI: https://doi.org/10.1021/acs.jcim.9b00911

2. L.E. Sarto, W.P.D. Badaró, E.P. de Gois, M.I.F. Barbosa, C. Torres, R.B. Viana, J. Honorato, E.E. Castellano and E.T. de Almeida, Crystal structures and DFT analysis of Palladium(II) complexes with Schiff bases derived from N,N-dialkyl-p-phenylenediamines, Elsevier, Journal of Molecular Structure, Available online 7 December 2019, 127549. DOI: https://doi.org/10.1016/j.molstruc.2019.127549

3. 11. Sanches, R.V.R. Dias, P.H. da Silva, M.A. Fossey, Í.P. Caruso, F.P. de Souza, L.C. de Oliveira and F.A. de Melo, Grb2 dimer interacts with Coumarin through SH2 domains: A combined experimental and molecular modeling study, Heliyon, Volume 5, Issue 11, November 2019, e02869. DOI: https://doi.org/10.1016/j.heliyon.2019.e02869

4. V.M. de Oliveira, D.L.Z. Caetano, F.B. da Silva, P.R. Mouro, A.B de Oliveira Junior, S.J de Carvalho, and V.B.P. Leite, pH and Charged Mutations Modulate Cold Shock Protein Folding and Stability: A Constant pH Monte Carlo Study, J. Chem. Theory Comput. 2019. DOI: https://doi.org/10.1021/acs.jctc.9b00894

5. R.M. Perre, B.P.Carneiro, J.A.Méndez-Bermúdez, E.D. Leonel and J.A.de Oliveira, On the dynamics of two-dimensional dissipative discontinuous maps, Chaos, Solitons & Fractals, Available online 21 November 2019, 109520. DOI: https://doi.org/10.1016/j.chaos.2019.109520

6. G.G. Slade, S.M. Dourado Jr, R.J. Oliveira, J.A. Moreto, Developing a Mathematical Model for the Controlled Release Over Time of Sulfentrazone Herbicide from Biodegradable Polymer, Materials Research, Print version ISSN 1516-1439O, on-line version ISSN 1980-5373, Mat. Res. vol.22 no.5 São Carlos, Epub Nov 11, 2019. DOI: http://dx.doi.org/10.1590/1980-5373-mr-2019-0306

7. Í.P. Caruso, W. Vilegas, L.C. de Oliveira and M.L. Cornélio, Fluorescence spectroscopic and dynamics simulation studies on isoorientin binding with human serum albumin, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Available online 4 November 2019, 117738. DOI: https://doi.org/10.1016/j.saa.2019.117738

8. A.P.R. Povinelli, G. Zazeri, M. de F. Lima and M.L. Cornélio, Details of the cooperative binding of piperlongumine with rat serum albumin obtained by spectroscopic and computational analyses, Scientific Reports volume 9, Article number: 15667 (2019). DOI: https://doi.org/10.1038/s41598-019-52187-5

9. J.A. de Oliveira, H.M.J. de Mendonça, A.A.A. da Silva and E.D. Leonel, Critical Slowing Down at a Fold and a Period Doubling Bifurcations for a Gauss Map, Brazilian Journal of Physics, pp 1–5, 2019. DOI: https://doi.org/10.1007/s13538-019-00706-0

10. L.N. de Moraes, R.M.T. Grotto, G.T. Valente, H.de C. Sampaio, A.J. Magro, L. Fogaça, I.R. Wolf, D. Perahia, G.F. Silva and R.P. Simões, A novel molecular mechanism to explain mutations of the HCV protease associated with resistance against covalently bound inhibitors, Virus Research, Volume 274, December 2019, 197778. DOI: https://doi.org/10.1016/j.virusres.2019.197778

11. 1. da L. Sousa, G. Heerdt, V.F. Ximenes, A.R. de Souza and N.H. Morgon, TD-DFT Analysis of the Dissymmetry Factor in Camphor, J. Braz. Chem. Soc., Vol. 00, No. 00, 1-6, 2019. DOI: http://dx.doi.org/10.21577/0103-5053.20190226

12. S.A.S. Queiroz, M.E.F. Pinto, A.F. Bobey, H.M. Russo, A.N.L. Batista, J.M. Batista Jr., A.C. Codo, A.I. Medeiros, V.S. Bolzani, Diterpenoids with inhibitory activity of nitrite production from Croton floribundus, Journal of Ethnopharmacology, Volume 249, 1 March 2020, 112320. DOI: https://doi.org/10.1016/j.jep.2019.112320

13. G.V. Bossa, D.L.Z. Caetano, S.J.de Carvalho, S. May, Differential capacitance of an electrical double layer with asymmetric ion sizes in the presence of hydration interactions, Electrochimica Acta, Volume 321, 20 October 2019, 134655. DOI: https://doi.org/10.1016/j.electacta.2019.134655

14. H.E. Ortega, J.M. Batista Jr., W.G.P. Melo, G.T. de Paula, and M.T. Pupo, Structure and Absolute Configuration of Secondary Metabolites from Two Strains of Streptomyces chartreusis Associated with Attine Ants, J. Braz. Chem. Soc., Vol. 00, No. 00, 1-9, 2019. DOI: http://dx.doi.org/10.21577/0103-5053.20190194

15. V.U. Antunes, E.E. Llontop, F.N. da C. Vasconcelos, Y.L. de los Santos, R.J. Oliveira, N. Lincopan, C.S. Farah, N. Doucet, A. Mittermaier, and D.C. Favaro, Stability of Carbapenem-Hydrolyzing Class D β-Lactamase Subfamily OXA-143, Biochemistry 2019 58 343604-3616. DOI: https://doi.org/10.1021/acs.biochem.9b00365

16. R.A. Maia, G. Ventorim and A. Batagin-Neto, Reactivity of lignin subunits: the influence of dehydrogenation and formation of dimeric structures, Journal of Molecular Modeling. DOI: https://doi.org/10.1007/s00894-019-4130-4

17. S.F.F.dos Santos, A.A. Oliveira, G. Reis, G. Mahmoudi, F.A. Afkhami, P.S. Santiago, R.B. Viana, A.B.F. da Silva and R.H.A. Santos, Crystal packing of a zinc(II)-azide complex with a N,N,S-tridentate thiosemicarbazone ligand: An experimental and computational study, Journal of Molecular Structure, Available online 11 July 2019. DOI: https://doi.org/10.1016/j.molstruc.2019.07.045

18. D.R. da Costa, M.R. Silva, E.D. Leonel and J.A. Méndez-Bermúdez, Statistical description of multiple collisions in the Fermi-Ulam model, Physics Letters A, Available online 10 July 2019. DOI: https://doi.org/10.1016/j.physleta.2019.07.013

19. J.R. Gubiani, M.C.S. Oliveira, R.A.R. Neponuceno, M.J. Camargo, W.S. Garcez, A.R. Biz, M.A. Soares, A.R. Araujo, V. da S. Bolzani, H.C.F. Lisboa, P.T. de Sousa Jr., L.G. de Vasconcelos, T.A.N. Ribeiro, J.M. de Oliveira, T.P. Banzato, C.A. Lima, G.B. Longato, J.M. Batista Jr. and H.L. Teles, Cytotoxic prenylated indole alkaloid produced by the endophytic fungus Aspergillus terreus P63, Phytochemistry Letters, Volume 32, August 2019, Pages 162-167. DOI: https://doi.org/10.1016/j.phytol.2019.06.003

20. D.E.Q. Jimenez, J.C. Barreiro, F.M. dos Santos Jr., S.P. de Vasconcellos, A.L.M. Porto and J.M. Batista Jr, Enantioselective ene-reduction of E-2-cyano-3-(furan-2-yl) acrylamide by marine and terrestrial fungi and absolute configuration of (R)-2-cyano-3-(furan-2-yl) propanamide determined by calculations of electronic circular dichroism (ECD) spectra, First published: 13 June 2019. DOI: https://doi.org/10.1002/chir.23078

21. A.A. Souza, R. Vessecchi, I. Castro-Gamboa and M. Furlan, Combined Use of Tandem Mass Spectrometry and Computational Chemistry to Study 2H-Chromenes from Piper aduncum, Journal of Mass Spectrometry, First published: 30 May 2019. DOI: https://doi.org/10.1002/jms.4378

22. N.S. de Alcântara-Contessoto, Í.P. Caruso, D.P. Bezerra, J.M. B. Filho, M.L. Cornélio, An investigation into the interaction between piplartine (piperlongumine) and human serum albumin, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Available online 3 May 2019. DOI: https://doi.org/10.1016/j.saa.2019.04.076

23. R.B.P. Pesci, E.J. de Souza, E. Niquet, O.R. Nascimento, R.B.Viana and V.M. Deflon, Supramolecular structures in oxovanadium(IV) compounds with pyrid-2-one and pyrid-4-one ligands, Journal of Molecular Structure, Available online 16 May 2019. DOI: https://doi.org/10.1016/j.molstruc.2019.05.041

24. 12. Gimenes, J.M.B. Junior, F.M. dos S. Junior, M. da S. Souza, L. Luna-Dulcey, J. E. Ellena, M. R. Cominetti, M. F. das G.s F. da Silva, P. C. Vieira, J. B. Fernandes and DanStaerk, Picraviane A and B: Nortriterpenes with limonoid-like skeletons containing a heptanolide E-ring system from Picramnia glazioviana, Phytochemistry, Volume 163, July 2019, Pages 38-45. DOI: https://doi.org/10.1016/j.phytochem.2019.03.024

25. A.R. Costa, T.I. de Menezes, R.R. Nascimento, P.N.M. dos Anjos, R.B. Viana, A.G. de A. Fernandes and R.L.S.R. Santos, Ruthenium(II) dimethylsulfoxide complex with pyrazole/dithiocarbazate ligand, Journal of Thermal Analysis and Calorimetry, pp 1–14. DOI: https://doi.org/10.1007/s10973-019-08185-w

26. D.A.Gálico, E.R.Souza, I.O.Mazali, and F.A.Sigoli, High relative thermal sensitivity of luminescent molecular thermometer based on dinuclear [Eu2(mba)4(μ-mba)2(H2O)2] complex: The role of inefficient intersystem crossing and LMCT, Journal of Luminescence, Volume 210, June 2019, Pages 397-403. DOI: https://doi.org/10.1016/j.jlumin.2019.02.054

27. 7. 3. dos Santos, E. F. Oliveira, F. C. Lavarda and L. C. da Silva-Filho, Designing new quinoline-based organic photosensitizers for dye-sensitized solar cells (DSSC): a theoretical investigation, Journal of Molecular Modeling. DOI: https://doi.org/10.1007/s00894-019-3958-y

28. 6. F.Roxo, Luz E.Ochoa, M. H.Sabaj, N. K.Lujan, R. Covain, G. S.C.Silva, B. F.Melo, J. S.Albert, J. Chang, F. Foresti, M. E.Alfaro, and C. Oliveira, Phylogenomic reappraisal of the Neotropical catfish family Loricariidae (Teleostei: Siluriformes) using ultraconserved elements, Molecular Phylogenetics and Evolution. DOI: https://doi.org/10.1016/j.ympev.2019.02.017

29. M.R. de Amorim, F. Hilário, F. M. dos S. Junior, J. M. B. Junior, T. M. Bauab, A. R. Araújo, I. Z. Carlos, W. Vilegas and L. C. dos Santos, New Benzaldehyde and Benzopyran Compounds from the Endophytic Fungus Paraphaeosphaeria sp. F03 and Their Antimicrobial and Cytotoxic Activities, Planta Med eFirst. DOI: https://doi.org/10.1055/a-0865-9074

30. 6. Brusquetti, F. Netto, D. Baldo and C. F. B. Haddad, The influence of Pleistocene glaciations on Chacoan fauna: genetic structure and historical demography of an endemic frog of the South American Gran Chaco, Biological Journal of the Linnean Society, Volume 126, Issue 3, 28 February 2019, Pages 404–416. DOI: https://doi.org/10.1093/biolinnean/bly203

2018

1. F.B. da Silva, V. G. Contessoto, V.M.M. de Oliveira, J. Clarke, and V. B. P. Leite, Non-Native Cooperative Interactions Modulate Protein Folding Rates, J. Phys. Chem. B, Just Accepted Manuscript, Publication Date (Web): November 8, 2018. DOI: https://doi.org/10.1021/acs.jpcb.8b08990

2. D.F.M. Oliveira, K. S. Chan, E. D. Leonel, Scaling invariance in a social network with limited attention and innovation, Volume 382, Issue 47, 30 November 2018, Pages 3376-3380, Physics Letters A. DOI: https://doi.org/10.1016/j.physleta.2018.09.034

3. 7. 22. Bossa, D. L. Z. Caetano, S. J. de Carvalho, K. Bohinc and S. May, Modeling the camel-to-bell shape transition of the differential capacitance using mean-field theory and Monte Carlo simulations, Eur. Phys. J. E (2018) 41: 113. DOI: https://doi.org/10.1140/epje/i2018-11723-7

4. 12. de C. Bertozo, E. T. Neto, L. C. de Oliveira and V. F. Ximenes, Oxidative Alteration of Trp-214 and Lys-199 in Human Serum Albumin Increases Binding Affinity with Phenylbutazone: A Combined Experimental and Computational Investigation, Int. J. Mol. Sci. 2018, 19, 2868. DOI: https://doi.org/10.3390/ijms19102868

5. P.P.G. Taucce, C. Canedo, C.F.B. Haddad, A. L. Lemmon, E. M. Lemmon, M. Vences and M. Lyra, The mitochondrial genomes of five frog species of the Neotropical genus Ischnocnema (Anura: Brachycephaloidea: Brachycephalidae), Mitochondrial DNA Part B, 3:2, 917-919, 2018

6. 18. Leme, O. Oliveira and G. Krein, Approximate dual representation for Yang–Mills SU(2) gauge theory, Eur. Phys. J. C (2018) 78: 656. DOI: https://doi.org/10.1140/epjc/s10052-018-6101-9

7. L.G. Verga, N.P. Vizarim, M. Carlone and P. A. Venegas, Vortex Dynamic Phases in Type II Superconducting Strips with Regular and Flattened Triangular Pinning Arrays, Journal of Superconductivity and Novel Magnetism, pp 1–12. DOI: https://doi.org/10.1007/s10948-018-4821-6

8. P.P.G.Taucce, C. Canedo, J.S. Parreiras, L.O.Drummond, P. Nogueira-Costa and C.F.B.Haddad, Molecular phylogeny of Ischnocnema (Anura: Brachycephalidae) with the redefinition of its series and the description of two new species, Volume 128, November 2018, Pages 123-146. DOI: https://doi.org/10.1016/j.ympev.2018.06.042

9. 10. 1. de Oliveira, H. M.J. de Mendonça, D. R. da Costa and E. D. Leonel, Effects of a parametric perturbation in the Hassell mapping, Chaos, Solitons & Fractals, Volume 113, August 2018, Pages 238–243. DOI: https://doi.org/10.1016/j.chaos.2018.06.017

10. A.F. Sarria, T. L. Silva, J.M. de Oliveira, M. A. R. de Oliveira, J. B. Fernandes and M. F. das G. F. da Silva, Dimeric chalcones derivatives from Myracrodruon urundeuva act as cathepsin V inhibitors, Phytochemistry, Volume 154, October 2018, Pages 31–38. DOI: https://doi.org/10.1016/j.phytochem.2018.06.009

11. A.L.P. Livorati, Tunable Orbits Influence in a Driven Stadium-Like Billiard, In: Macau E. (eds) A Mathematical Modeling Approach from Nonlinear Dynamics to Complex Systems. Nonlinear Systems and Complexity, vol 22. Springer, pp 51-67, Cham. DOI: https://doi.org/10.1007/978-3-319-78512-7_4

12. P.P.G. Taucce, C. Canedo, and C.F.B. Haddad, Two New Species of Ischnocnema (Anura: Brachycephalidae) from Southeastern Brazil and their Phylogenetic Position within the I. guentheri Series, Herpetological Monographs: December 2018, Vol. 32, No. 1, pp. 1-21. DOI: https://doi.org/10.1655/HERPMONOGRAPHS-D-16-00014.1

13. 12. 15. Mandú and A. Batagin-Neto, Chemical sensors based on N-substituted polyaniline derivatives: reactivity and adsorption studies via electronic structure calculations, J Mol Model (2018) 24: 157. DOI: https://doi.org/10.1007/s00894-018-3660-5

14. M.F. Lima P.A.U. da Cruz, M.E.C. Fernandes, C. Polaquini, E.L.M. Miguel, J.R. Pliego Jr, L. Scorsin, B.S. Oliveira and F. Nome, Cleaving paraoxon with hydroxylamine: Ammonium oxide isomer favors a Frontside attack mechanism, J Phys Org Chem. 2018;e3866. First published: 04 June 2018. DOI: https://doi.org/10.1002/poc.3866

15. F.M. dos S. Junior, K.U. Bicalho, Í. H. Calisto, G. dos S. Scatena, J. B. Fernandes, Q. B. Cass and J. M. B. Junior, Scope of the 2(5H)-Furanone Helicity Rule: A Combined ECD, VCD, and DFT Investigation, Org. Biomol. Chem., 2018. DOI: https://doi.org/110.1039/C8OB01085D

16. M.S. Palmero, A.L.P. Livorati, I.L. Caldas and E D. Leonel, Ensemble separation and stickiness influence in a driven stadium-like billiard: A Lyapunov exponents analysis, Communications in Nonlinear Science and Numerical Simulation, Volume 65, December 2018, Pages 248–259. DOI: https://doi.org/10.1016/j.cnsns.2018.05.024

17. D.R. da Costa, M. Hansen, E.D. Leonel and R.O. Medrano-T, Extreming Curves and the Parameter Space of a Generalized Logistic Mapping, Journal of Vibration Testing and System Dynamics 2(2) (2018) 109-118. DOI: https://doi.org/10.5890/JVTSD.2018.06.002

18. G.G.B. Alves, E. F. Oliveira, A. Batagin-Neto and F. C. Lavarda, Molecular modeling of low bandgap diblock co-oligomers with ππ-bridges for applications in photovoltaics, Computational Materials Science, Volume 152, September 2018, Pages 12–19. DOI: https://doi.org/10.1016/j.commatsci.2018.05.027

19. 6. Brusquetti, F. Netto, D. Baldo and C.F.B. Haddad, What happened in the South American Gran Chaco? Diversification of the endemic frog genus Lepidobatrachus Budgett, 1899 (Anura: Ceratophryidae), Molecular Phylogenetics and Evolution, Available online 22 February 2018. DOI: https://doi.org/10.1016/j.ympev.2018.02.010

20. A.F. Sabbag, M.L. Lyra, K.R. Zamudio, C.F.B. Haddad, R.N. Feio, F. S.F. Leite, J.L. Gasparini and C.A. Brasileiro, Molecular phylogeny of Neotropical rock frogs reveals a long history of vicariant diversification in the Atlantic forest, Molecular Phylogenetics and Evolution, Available online 2 February 2018. DOI: https://doi.org/10.1016/j.ympev.2018.01.017

21. 5. 6. Oliveira, P. A. da S. Autreto and D. S. Galvão, On hardening silver nanocubes by high-velocity impacts: a fully atomistic molecular dynamics investigation, Journal of Materials Science, pp 1–7 (2018). DOI: https://doi.org/10.1007/s10853-018-2104-z

22. D.L.Z. CAETANO et al. Differential capacitance of an electric double layer with asymmetric solvent-mediated interactions: mean-field theory and Monte Carlo simulations, Physical Chemistry Chemical Physics, v. 19, n. 35, p. 23971-23981, 2017. DOI: https://doi.org/10.1039/C7CP04672C

23. J.F.R.V. Silveira, R. A. Pagnussatia, J. Kleinpaul, R. Paupitz, A. R. Muniz, Nanoporous carbon superstructures based on covalent bonding of porous fullerenes, Carbon, Available online 12 January 2018. DOI: https://doi.org/10.1016/j.carbon.2018.01.041

24. V.M. de Oliveira, V. de G. Contessoto, F.B. da Silva, D.L.Z. Caetano, S. J. de Carvalho and V. B. P. Leite, Effects of pH and Salt Concentration on Stability of a Protein G Variant Using Coarse-Grained Models, Biophysical-journal, Volume 114, Issue 1, 9 January 2018, Pages 65–75. DOI: https://doi.org/10.1016/j.bpj.2017.11.012

25. E.F. Canzia, F.M. dos Santos Jr., E.K. Meneghetti, B. H.L.N. Sales Maia, João M. Batista Jr., Absolute configuration of a rare dibenzoylmethane derivative from Dahlstedtia glaziovii (Fabaceae), Tetrahedron Letters, Volume 59, Issue 2, 10 January 2018, Pages 135–137. DOI: https://doi.org/10.1016/j.tetlet.2017.12.002

26. N.P. Vizarim, M. Carlone, L.G. Verga and P. A. Venegas, Surface Effects on the Dynamic Behavior of Vortices in Type II Superconducting Strips with Periodic and Conformal Pinning Arrays, Journal of Superconductivity and Novel Magnetism, pp 1–12. DOI: https://doi.org/10.1007/s10948-017-4452-3

27. 6. Polotto, E. D.o Filho, J. Chahine and R.J. de Oliveira, Supersymmetric quantum mechanics method for the Fokker–Planck equation with applications to protein folding dynamics, Physica A: Statistical Mechanics and its Applications, Volume 493, 1 March 2018, Pages 286-300. DOI: https://doi.org/10.1016/j.physa.2017.10.021

28. J.C. Roldao, E. F. Oliveira, F. Sato and F. C. Lavarda, Theoretical evaluation of chemical substitutions along the main chain of P3HTV for solar cell applications, Polym. Int. Accepted Author Manuscript. DOI: https://doi.org/10.1002/pi.5496

29. L.M. Martins,S. de F. Vieira, G. B. Baldacim, B. A. Bregadiolli, J. C. Caraschi, A. Batagin-Neto and L. C. da Silva-Filho, Improved synthesis of tetraaryl-1,4-dihydropyrrolo[3,2-b]pyrroles a promising dye for organic electronic devices: An experimental and theoretical approach, Dyes and Pigments, Volume 148, January 2018, Pages 81-90. DOI: https://doi.org/10.1016/j.dyepig.2017.08.056

2017

1. H.E. Ortega, J.M. Batista Jr., W.G.P.Melo, JonClardy and M.T. Pupo, Absolute configurations of griseorhodins A and C, Tetrahedron Letters. DOI: https://doi.org/10.1016/j.tetlet.2017.11.008

2. 18. Kumar, Í.P. Caruso, A. Ullah, M.L. Cornélio, M.A. Fossey, F.P. de Souza and R.K. Arni, Exploring the Binding Mechanism of Flavonoid Quercetin to Phospholipase A2: Fluorescence Spectroscopy and Computational Approach, European Journal of Experimental Biology Vol.7 No.5:33 2017. DOI: https://doi.org/10.21767/2248-9215.100033

3. G.V. Ccana-Ccapatinta, B. L.Sampaio, F. M.dos Santos Jr., J. M. Batista Jr. and F. B. Da Costa, Absolute configuration assignment of caffeic acid ester derivatives from Tithonia diversifolia by vibrational circular dichroism: the pitfalls of deuteration, Tetrahedron: Asymmetry. DOI: https://doi.org/10.1016/j.tetasy.2017.10.025

4. R.S. Pavani, M.O. Vitarelli, C.A. H. Fernandes, F.F. Mattioli, M. Morone, M.C. Menezes, M.R.M. Fontes, M.I.N. Cano and M. C. Elias, Replication Protein A-1 Has a Preference for the Telomeric G-rich Sequence in Trypanosoma cruzi, Eukaryot. Microbiol. DOI: https://10.1111/jeu.12478

5. N.P. Vizarim, M. Carlone, L. G. Verga and P. A. Venegas, Commensurability effects in the critical forces of a superconducting film with Kagomé pinning array at submatching fields, The European Physical Journal B, September 2017, 90:169. DOI: https://doi.org/10.1140/epjb/e2017-80260-y

6. C.R. Camargo, Í.P. Caruso, S.J.C. Gutierrez, M.A. Fossey, J.M. Barbosa Filho and M.L. Cornélio, Spectral and computational features of the binding between riparins and human serum albumin, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 190, 5 February 2018, Pages 81-88. DOI: https://doi.org/10.1016/j.saa.2017.08.068

7. E.G.O. Morea, M. A. Viviescas, C. A.H.Fernandes, F. F. Matioli, C. B.B. Lira, M. F. Fernandez, B. S. Moraes, M. S.da Silva, C. B.Storti, Marcos R. M. Fontes and M. I. N.Cano, A calmodulin-like protein (LCALA) is a new Leishmania amazonensis candidate for telomere end-binding protein, Biochimica et Biophysica Acta (BBA) - General Subjects, Volume 1861, Issue 11, Part A, November 2017, Pages 2583-2597. DOI: https://doi.org/10.1016/j.bbagen.2017.08.011

8. D.L.Z. Caetano, S. J. de Carvalho, R.M. and A. G. Cherstvy, Critical adsorption of periodic and random polyampholytes onto charged surface, Phys. Chem. Chem. Phys., 2017,19, 23397-23413. DOI: https://doi.org/10.1039/C7CP04040G

9. A.L.P. Livorati, M.S. Palmero, G. Díaz, C.P. Dettmann, Investigation of stickiness influence in the anomalous transport and diffusion for a non-dissipative Fermi-Ulam model, Communications in Nonlinear Science and Numerical Simulation, Volume 55, February 2018, Pages 225-236. DOI: https://doi.org/10.1016/j.cnsns.2017.07.010

10. E.F. Oliveira, J. Shi, F. C. Lavarda, L. Lüer and B. Milián-Medina, Excited state absorption spectra of dissolved and aggregated distyrylbenzene: A TD-DFT state and vibronic analysis, The Journal of Chemical Physics 147, 034903 (2017). DOI: http://dx.doi.org/10.1063/1.4993216

11. R.B. Viana, D.E. Quintero, A. B. Viana and R. Moreno-Fuquen, Conformational analysis and vibrational spectroscopy of a paracetamol analogous: 2-Bromo-N-(2-hydroxy-5-methylphenyl)-2-methylpropanamide, Journal of Molecular Structure, Volume 1148, 15 November 2017, Pages 170-178. DOI: https://doi.org/10.1016/j.molstruc.2017.07.022

12. D.A. Gálico, I.O. Mazali and F.A. Sigoli, Nanothermometer based on intensity variation and emission lifetime of europium(III) benzoylacetonate complex, Journal of Luminescence Volume 192, December 2017, Pages 224-230. DOI: https://doi.org/10.1016/j.jlumin.2017.06.062

13. D.R. da Costa. R. O. M.-T and E. D. Leonel, Route to chaos and some properties in the boundary crisis of a generalized logistic mapping, Physica A: Statistical Mechanics and its Applications, Volume 486, 15 November 2017, Pages 674-680. DOI: https://doi.org/10.1016/j.physa.2017.05.074

14. A.L.P. Livorati, Dynamics and scaling properties for a one-dimensional impact system with two periodically vibrating walls, Physics Letters A, 2017. DOI: https://doi.org/10.1016/j.physleta.2017.04.042

15. G.C. dos Santos, R.O. Servilha, E.F. de Oliveira, F.C. Lavarda, V.F. Ximenes and L.C. da Silva-Filho, Theoretical-Experimental Photophysical Investigations of the Solvent Effect on the Properties of Green- and Blue-Light-Emitting Quinoline Derivatives, Journal of Fluorescence, pp 1–12, 2017. DOI: https://doi.org10.1007/s10895-017-2108-0

16. D.L.Z. Caetano and S. J. de Carvalho, Conformational properties of block-polyampholytes adsorbed on charged cylindrical surfaces, The European Physical Journal. E, 40: 33, 2017. DOI: https://doi.org/10.1140/epje/i2017-11525-5

17. D.L.Z. Caetano, G.V. Bossa, V.M. de Oliveira, M. A. Brown, S.J. de Carvalho and S. May, Role of ion hydration for the differential capacitance of an electric double layer, Physical Chemistry Chemical Physics2016. DOI: https://doi.org/10.1039/C6CP04199J

18. D.A. Gálico, T.F.C. Fraga-Silva, J. Venturini, G. Bannach, Thermal spectroscopic and in vitro biological studies of the lanthanum complex of naproxen, Thermochimica Acta, Volume 644, 20 November 2016, Pages 43–49. DOI: https://doi.org/10.1016/j.tca.2016.10.007

19. 3. Bonvin, C. Caprini, R. Sturani and N. Tamanini, The effect of matter structure on the gravitational waveform, arXiv:1609.08093v3 [astro-ph.CO] 10 Feb 2017, Dated: February 13, 2017

2016

1. 13. Dias and C-Y. Lee, Constraints on mass dimension one fermionic dark matter from the Yukawa interaction, Phys. Rev. D 94, 065020 – Published 15 September 2016. DOI: https://doi.org/10.1103/PhysRevD.94.065020

2. R B. Viana, G.L.O. Ribeiro, L.J. Valencia, J.J.G. Varela Jr., A.B. Viana, A.B.F. da Silva and R. Moreno-Fuquen, Vibrational spectroscopy, intramolecular CH⋯O interaction and conformational analysis of 2,5-dimethyl-benzyl benzoate, Journal of Molecular Structure, Volume 1125, 5 December 2016, Pages 649–655. DOI: https://doi.org/10.1016/j.molstruc.2016.07.041

3. 5. 6. Oliveira and F. C. Lavarda, Reorganization energy for hole and electron transfer of poly(3-hexylthiophene) derivatives, Polymer, Volume 99, 2 September 2016, Pages 105–111. DOI: https://doi.org/10.1016/j.polymer.2016.07.003

4. P.R. Mouro, V. de G. Contessoto, J. Chahine, R.J. de Oliveira and V. Barbanti Pereira Leite, Quantifying Nonnative Interactions in the Protein-Folding Free-Energy Landscape, Biophysical Journal, Volume 111, Issue 2, 26 July 2016, Pages 287–293. DOI: https://doi.org/10.1016/j.bpj.2016.05.041

5. R.B. Viana, J.J.G. Varela Jr, A.C.M. Tello, R.M.L. Savedra and A.B.F. da Silva, The 1,2-hydrogen shift reaction for monohalogenophosphanes PH2X and HPX (X = F, Cl), Molecular Physics, Page 1-16 | Received 19 May 2016, Accepted 07 Jul 2016, Published online: 29 Jul 2016. DOI: http://dx.doi.org/10.1080/00268976.2016.1213438

6. R.K. Makiyama, C.A.H. Fernandes, T.R. Dreyer, B.S. Moda, F.F. Matioli, M.R.M. Fontes and I.G. Maia, Structural and thermodynamic studies of the tobacco calmodulin-like rgs-CaM protein, International Journal of Biological Macromolecules, Volume 92, November 2016, Pages 1288–1297. DOI: https://doi.org/10.1016/j.ijbiomac.2016.08.016

7. Í.H. Calisto, M. Furlan, E.W. Blanch and J M. Batista Jr., Raman optical activity of a flavone C-diglycoside: Aqueous solution conformations and absolute configuration, Vibrational Spectroscopy, Available online 8 August 2016. DOI: https://doi.org/10.1016/j.vibspec.2016.08.002

8. Rommel B. Viana, Reactivity, vibrational spectroscopy, internal rotation and thermochemical aspects of methylarsine, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 171, 15 January 2017, Pages 383–394. DOI: http://dx.doi.org/10.1016/j.saa.2016.08.016

9. C.M. Almeida, R. Prioli, B. Fragneaud, L.Z G. Cançado, R. Paupitz, D. S. Galvão, M. De Cicco, M. G. Menezes, C. A. Achete and R. B. Capaz, Giant and Tunable Anisotropy of Nanoscale Friction in Graphene, Scientific Reports 6, Article number: 31569 (2016). DOI: http://dx.doi.org/10.1038/srep31569

10. V.G. Contessoto, V.M. de Oliveira, S.J. de Carvalho, L.C. Oliveira, and V. B.P. Leite, NTL9 Folding at Constant pH: The Importance of Electrostatic Interaction and pH-Dependence, J. Chem. Theory Comput., Just Accepted Manuscript. DOI: http://dx.doi.org/10.1021/acs.jctc.6b00399

11. W.F. Porto, D.O. Nolasco, Á.S. Pires, R.W. Pereira, O. L. Franco and S. A. Alencar, Prediction of the Impact of Coding Missense and Nonsense Single Nucleotide Polymorphisms on HD5 and HBD1 Antibacterial Activity against Escherichia coli, Accepted manuscript online: 10 May 2016. DOI: http://dx.doi.org/10.1002/bip.22866

12. J.C. Roldao, E.F. Oliveira and F.C. Lavarda, Electronic structure of polythieno[3,4-b]-thiophene-co-benzodithiophene (PTB7) derivatives for organic solar cell applications, Organic Electronics, Volume 33, June 2016, Pages 246–252. DOI: http://dx.doi.org/10.1016/j.orgel.2016.03.029

13. R.B. Viana, G. L.O. Ribeiro, S.F.F. Santos, D.E. Quintero, A. B. Viana, A.B.F. da Silva and R. Moreno-Fuquen, Intramolecular interactions, isomerization and vibrational frequencies of two paracetamol analogues: A spectroscopic and a computational approach, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 162, 5 June 2016, Pages 16–26. DOI: http://dx.doi.org/10.1016/j.saa.2016.02.037

14. R.T. F. de Souza, G.J.L. Gerhardt, S.V. Schönwald, J. L.z Rybarczyk-Filho and N. Lemke, Synchronization and Propagation of Global Sleep Spindles, Plus One, Published: March 10, 2016. DOI: http://dx.doi.org/10.1371/journal.pone.0151369

15. D.R. da Costa, M Hansen, G. Guarise, R O. Medrano-T and E D. Leonel, The role of extreme orbits in the global organization of periodic regions in parameter space for one dimensional maps, Physics Letters A, Volume 380, Issues 18–19, 22 April 2016, Pages 1610–1614. DOI: http://dx.doi.org/10.1016/j.physleta.2016.02.049

16. L.P.M. Zanin, A. S. de Araujo, M. A. Juliano, T. Casella, M.C.L. Nogueira and J.R. Neto, Effects of N-terminus modifications on the conformation and permeation activities of the synthetic peptide L1A, Amino Acids, pp 1-12. DOI: http://dx.doi.org/10.1007/s00726-016-2196-1

17. R.F. Sprenger, S.S. Thomasi, A.G. Ferreira, Q.B. Cass and J.M. Batista Junior, Solution-state conformations of natural products from chiroptical spectroscopy: the case of isocorilagin, (Paper) Org. Biomol. Chem., 2016, 14, 3369-3375. DOI: http://dx.doi.org/10.1039/C6OB00049E

18. A.L.C.S. do Nascimento, J.A. Teixeira, W.D.G. Nunes, F.X. Campos, O. Treu-Filho, F.J. Caires, M. Ionashiro, Thermal behavior, spectroscopic study and evolved gas analysis (EGA) during pyrolysis of picolinic acid, sodium picolinate and its light trivalent lanthanide complexes in solid state, Journal of Analytical and Applied Pyrolysis, Available online 15 February 2016. DOI: http://dx.doi.org/10.1016/j.jaap.2016.01.010

19. D.C. Ferreira,M. G. van der Linden, L.C. de Oliveira, J.N. Onuchic and A.F.P. de Araújo, Information and redundancy in the burial folding code of globular proteins within a wide range of shapes and sizes, Accepted manuscript online: 27 January 2016. DOI: http://dx.doi.org/10.1002/prot.2499

20. 1. Cesarino, R.P. Simões, F.C. Lavarda, A. Batagin-Neto, Electrochemical oxidation of sulfamethazine on a glassy carbon electrode modified with graphene and gold nanoparticles, Electrochimica Acta, Volume 192, 20 February 2016, Pages 8–14. DOI: http://dx.doi.org/10.1016/j.electacta.2016.01.178

21. E.F. Oliveira and F.C. Lavarda, Copolymers with similar comonomers: Tuning frontier orbital energies for application in organic solar cells, 2016 Society of Plastics Engineers. DOI: http://dx.doi.org/10.1002/pen.24275

22. E.F. Oliveira, J.C. Roldao, B. Milián-Medina, F.C. Lavarda and J. Gierschner, Calculation of low bandgap homopolymers: Comparison of TD-DFT methods with experimental oligomer series, Chemical Physics Letters, Volume 645, February 2016, Pages 169–173. DOI: http://doi:10.1016/j.cplett.2015.12.059

2015

1. 20. Botari, R. Paupitz, P.A. da S. Autreto and D.S. Galvao, Graphene healing mechanisms: A theoretical investigation, Carbon 99 (2016) 302e309, 2015 Elsevier. DOI: http://dx.doi.org/10.1016/j.carbon.2015.11.070

2. W.F. Porto, D. O. Nolasco, Á.S. Pires, G. R Fernandes, O.L. Franco and S.A. Alencar, HD5 and HBD1 variants’ solvation potential energy correlates with their antibacterial activity against escherichia coli, Accepted manuscript online: 13 November 2015. DOI: http://dx.doi.org/10.1016/bip.22763

3. Í.P. Caruso, J.M.B. Filho, A.S. de Araújo, F.P. de Souza, M.A. Fossey and M. L. Cornélio, An integrated approach with experimental and computational tools outlining the cooperative binding between 2-phenylchromone and human serum albumin, Food Chemistry, 2015. DOI: http://dx.doi.org/10.1016/j.foodchem.2015.10.027

4. M.A. Coronado, A. Ullah, L. Sussushi, D. Chaves-Moreira, L. Vuitika, S.S. Veiga b, J. Chahine, M.T. Murakami and R.K. Arni, Structural insights into substrate binding of brown spider venom class II phospholipases D, Current Protein and Peptide Science (Impact Factor: 3.15). 05/2015; 16(8). DOI: http://dx.doi.org/10.2174/1389203716666150505231625

5. J.M. Batista Jr., B. Wang, M. V. Castelli, E. W. Blanchd and S. N. López, Absolute configuration assignment of an unusual homoisoflavanone from Polygonum ferrugineum using a combination of chiroptical methods, Tetrahedron Letters, Received 21 August 2015, Revised 21 September 2015, Accepted 23 September 2015, Available online 26 September 2015. DOI:10.1016/j.tetlet.2015.09.102

6. A.L.P. Livorati, C. P. Dettmann, I. L. Caldas, and E. D. Leonel, On the statistical and transport properties of a non-dissipative Fermi-Ulam model, Chaos 25, 103107 (2015). DOI: http://dx.doi.org/10.1063/1.4930843

7. F.C. Lavarda, Z. de S. Schiaber, L. de C.D. Aguiar, E.F. Oliveira, D. M. G. Leite, A. Camilo Jr and J. H. D. da Silva, Electronic structure of a hydrogenated gallium nitride nanoparticle, Article first published online: 17 JUL 2015. DOI: http://dx.doi.org/10.1002/pssb.201552333

8. R.B. Guerra, D.A. Gálico, B.B.C. Holanda, O. Treu-Filho, A.O. Legendre, G. Bannach, New complexes of lighter trivalent lanthanides with indomethacin anti-inflammatory drug: synthesis, thermal properties and spectroscopic study in the solid state, Available online at www.bjta.iiatbr.org Braz. J. Therm. Anal. Vol. 4 No. 1-2 (2015) 13 – 20. DOI: http://dx.doi.org/10.18362/bjta.v4.i1-2.72

9. R.B. Viana, A.B.F. da Silva, Electronic properties of the AsCO, AsSiO and AsGeO radicals: Linear or cyclic?, Polyhedron Volume 89, 29 March 2015, Pages 160–167. DOI: http://dx.doi.org/10.1016/j.poly.2015.01.010

10. 13. 5. 6. Pinto, J. M. Batista Jr., J. Koehbach, P. Gaur, A. Sharma, M. Nakabashi, E. M. Cilli, G. M. Giesel, H. Verli, C. W. Gruber, Ewan W. Blanch, J. F. Tavares, M. S. da Silva, C. R. S. Garcia, and V. S. Bolzani, Ribifolin, an Orbitide from Jatropha ribifolia, and Its Potential Antimalarial Activity, J. Nat. Prod., 2015, 78 (3), pp 374–380. DOI: http://dx.doi.org/10.1021/np5007668

11. S.J. de Carvalho, R. Metzler and A. G. Cherstvy, Inverted critical adsorption of polyelectrolytes in confinement, Soft Matter, 2015,11, 4430. DOI: http://dx.doi.org/10.1039/c5sm00635

12. D.R. da Costa, C.P. Dettmann, J.A. de Oliveira, and E.D. Leonel, Dynamics of classical particles in oval or elliptic billiards with a dispersing mechanism, Chaos 25, 033109 (2015). DOI: http://dx.doi.org/10.1063/1.4915474

13. 4. Venturini, B. Pastrello, M. L. Zeraik, I. Pauli, A.D. Andricopulo, L.C. Silva-Filho, V.S. Bolzani, N.H. Morgon, A.R. da Souza and V.F. Ximenes, Experimental, DFT and docking simulations of the binding of diapocynin to human serum albumin: induced circular dichroism, RSC Adv., 2015, 5, 62220-62228. DOI: http://dx.doi.org/10.1039/C5RA10960D

14. F.C. Lavarda, Z. de S. Schiaber, L. de C. D. Aguiar, E. F. Oliveira, D. M. G. Leite, A. Camilo Jr, and J. H. D. da Silva, Electronic structure of a hydrogenated gallium nitride nanoparticle, Article first published online: 17 jul 2015. DOI: http://dx.doi.org/10.1002/pssb.201552333

15. A.F. Monteiro, J.M. Batista Jr., M. A. Machado, R. P. Severino, E. W. Blanch, V. S. Bolzani, P. C. Vieira, and V. G. P. Severino, Structure and Absolute Configuration of Diterpenoids from Hymenaea stigonocarpa, Publication Date (Web): June 3, 2015. DOI: http://dx.doi.org/10.1021/acs.jnatprod.5b00166

16. S.J. de Carvalho, R. Metzler, A. G. Cherstvy, Inverted critical adsorption of polyelectrolytes in confinement, (Submitted on 6 Mar 2015), arXiv:1503.02040 [cond-mat.soft]

17. L.C. de Oliveira, V.M. da Silva, F. Colussi, A. D. Cabral, M. de O. Neto, F. M. Squina, W. Garcia, Conformational Changes in a Hyperthermostable Glycoside Hydrolase: Enzymatic Activity Is a Consequence of the Loop Dynamics and Protonation Balance, Published: February 27, 2015. DOI: http://dx.doi.org/10.1371/journal.pone.0118225

18. Rommel B. Viana, Albérico B.F. da Silva, Interaction between PH3 and small water clusters: Understanding the electronic and spectroscopic properties, Computational and Theoretical Chemistry, Volume 1059, 1 May 2015, Pages 35–44. DOI: http://dx.doi.org/10.1016/j.comptc.2015.02.007

19. R.S. Galaverna, G. A. Bataglion, G. Heerdt, G. F. de Sa, R. Daroda, V. S. Cunha, N. H. Morgon and M. N. Eberlin, Are Benzoic Acids Always More Acidic Than Phenols? The Case of ortho-, meta-, and para-Hydroxybenzoic Acids, Article first published online: 18 FEB 2015. DOI: http://dx.doi.org/10.1002/ejoc.201403528

20. 1. Batagin-Neto, E.S. Bronze-Uhle, C.F.O Graeff, Electronic structure calculations of ESR parameters for melanin units, PCCP. Physical Chemistry Chemical Physics, Advance Article, 2015. DOI: http://dx.doi.org/10.1039/C4CP05256K

21. 4. 1. Teixeira, M. A. G. Valente Jr., A. V. Benedetti, G. T. Feliciano, S. C. da Silva, and C. S. Fugivara, Experimental and Theoretical Studies of Volatile Corrosion Inhibitors Adsorption on Zinc Electrode, J. Braz. Chem. Soc., Vol. 00, No. 00, 1-17, 2015. DOI: http://dx.doi.org/10.5935/0103-5053.20140296

22. 1. Alves, F. de Campos and M. Dias, Searching for Elko dark matter spinors at the CERN LHC, International Journal of Modern Physics A, Vol. 30, No. 1 (2015) 1550006 (13 pages). DOI: http://dx.doi.org/10.1142/S0217751X15500062

2014

1. J.A. de Oliveira and E.D. Leonel, Scaling properties and universality in a ratchet system, Eur. Phys. J. Special Topics 223, 2969–2978 (2014). DOI: http://dx.doi.org/10.1140/epjst/e2014-02310-0

2. A.L.P. Livorati, J.A. de Oliveira, D.G. Ladeira, and E.D. Leonel, Time-dependent properties in two-dimensional and Hamiltonian mappings, Eur. Phys. J. Special Topics 223, 2953–2958 (2014). DOI: http://dx.doi.org/10.1140/epjst/e2014-02308-6

3. T.A.D. Colman, D.J.C. Gomes, F.J. Caires, O. Treu-Filho, R. de C. da Silva and M. Ionashiro, Synthesis, evolved gas analysis (EGA) during pyrolysis and spectroscopic study of light lanthanide nicotinate in solid state, Journal of Analytical and Applied Pyrolysis, Available online 2 December 2014. DOI: http://dx.doi.org/10.1016/j.jaap.2014.11.021

4. O.A. Naranjo-Montoya, L.M. Martins, L C. da Silva-Filho, A. Batagin-Neto and F. C. Lavarda, The Correlation Between Electronic Structure and Antimalarial Activity of Tetrahydropyridines, J. Braz. Chem. Soc., Vol. 00, No. 00, 1-11, 2014. DOI: http://dx.doi.org/10.5935/0103-5053.20140263

5. R.C. de Andrade, C.F. de Almeida, A.B. de Siqueira, O. Treu-Filho, F.J. Caíres and C.T. de Carvalho, Thermal and spectroscopic study of the 3,4-(methylenedioxy)cinnamate compounds of transition metals in the solid state, Thermochimica Acta, Available online 8 October 2014. DOI: http://dx.doi.org/10.1016/j.tca.2014.10.004

6. T.H. Ito, P.C.M. L. Miranda, N.H. Morgon, G. Heerdt, C.A. Dreiss and Edvaldo Sabadini, Molecular Variations in Aromatic Cosolutes: Critical Role in the Rheology of Cationic Wormlike Micelles, 2014. DOI: http://dx.doi.org/10.1021/la502649j

7. A.L.P. Livorati, I. L. Caldas, C.P. Dettmann and E.D. Leonel, Crises in a dissipative Bouncing ball model, 2014, http://arxiv.org/abs/1409.8279v1

8. E.F. Oliveira and F. C. Lavarda, Molecular design of new P3HT derivatives: Adjusting electronic energy levels for blends with PCBM, Materials Chemistry and Physics, 2014. DOI: http://dx.doi.org/10.1016/j.matchemphys.2014.09.002

9. D.R. da Costa, A dissipative Fermi-Ulam model under two different kinds of dissipation, Communications in Nonlinear Science and Numerical Simulation, 2014. DOI: http://dx.doi.org/10.1016/j.cnsns.2014.09.006

10. V.M. de Oliveira and S.J. de Carvalho, Adsorption of pH-responsive polyelectrolyte chains onto spherical macroions, Eur. Phys. J. E (2014) 37: 75. DOI: http://dx.doi.org/10.1140/epje/i2014-14075-4

11. A.L.P. Livorati, M. S. Palmero, C. P. Dettmann, I.L. Caldas and E.D. Leonel, Separation of particles leading either to decay or unlimited growth of energy in a driven stadium-like billiard, J. Phys. A: Math. Theor. 47 365101. DOI: http://dx.doi.org/10.1088/1751-8113/47/36/365101

12. G.J.L. Gerhardt, N. Lemke, D.Z. Carvalho, E.L. de Santa-Helena, S.V. Schonwald, G. Dellagustin and J.L. Rybarczyk Filho, Analysis of EEG Sleep Spindle Parameters from Apnea Patients Using Massive Computing and Decision Tree, SCIENTIA CUM INDUSTRIA(SCI. CUM IND.), V. 2, N. 1, PP. 15 — 18, 2014

13. 4. Gouvêa Ladeira and E. D. Leonel, Dynamics of a charged particle in a dissipative Fermi-Ulam model, (Submitted on 11 Dec 2013), Chaotic Dynamics, http://arxiv.org/abs/1312.3160

14. D.F.M. Oliveira and E.D. Leonel, In-flight and collisional dissipation as a mechanism to suppress Fermi acceleration in a breathing Lorentz gas, Chaos 22, 026123 (2012). DOI: http://dx.doi.org/10.1063/1.3697392

15. C.G. Oliveira, P. I. da S. Maia, P. C. Souza, F. R. Pavan, C. Q.F. Leite, R. B. Viana, A. A. Batista, O. R. Nascimento and V. M. Deflon, Manganese(II) complexes with thiosemicarbazones as potential anti-Mycobacterium tuberculosis agents, Journal of Inorganic Biochemistry, Volume 132, March 2014, Pages 21–29. DOI: http://dx.doi.org/10.1016/j.jinorgbio.2013.10.011

16. D.T.B. De Salvi, H. da S. Barud, O. Treu-Filho, A.a Pawlicka, R. I. Mattos and E. Raphael, S. J. L. Ribeiro, Preparation, thermal characterization, and DFT study of the bacterial cellulose Triethanolamine system, J Therm Anal Calorim. DOI: http://dx.doi.org/10.1007/s10973-014-3969-y

17. D.R. da Costa, D. F. M. Oliveira and E. D. Leonel, Dynamical and statistical properties of a rotating oval billiard, Communications in Nonlinear Science and Numerical Simulation, Volume 19, Issue 6, June 2014, Pages 1926–1934. DOI: http://dx.doi.org/10.1016/j.cnsns.2013.10.007

18. Porto WF, Maria-Neto S, Nolasco DO, Franco OL (2014), Screening and Functional Prediction of Conserved Hypothetical Proteins from Escherichia coli, J Proteomics Bioinform 7: 203-213. DOI: http://dx.doi.org/10.4172/jpb.1000321

19. E.F. Oliveira and F.C. Lavarda, Effect of the length of alkyl side chains in the electronic structure of conjugated polymers, Materials Research. DOI: http://dx.doi.org/10.1590/1516-1439.278814

20. 6. Brusquetti, M. Jansen, C. Barrio-Amorós, M. Segalla and C.F.B. Haddad, Taxonomic review of Scinax fuscomarginatus (Lutz, 1925) and related species (Anura; Hylidae), The Linnean Society of London, Zoological Journal of the Linnean Society, 2014, 171, 783–821. DOI: http://dx.doi.org/10.1111/zoj.12148

21. 20. 1. 4. Colman, D. J. C. Gomes, F. J. Caires, O. Treu Filho, R. de C. da Silva and M. Ionashiro, Synthesis, thermal and spectroscopic study of light lanthanide nicotinate, in the solid state, Thermochimica Acta, Received 27-3-2014, Revised 11-6-2014, Accepted 13-6-2014. DOI: http://dx.doi.org/10.1016/j.tca.2014.06.013

22. R.B. Viana, A.R. de Souza, B.S. Lima-Neto and A.B.F. da Silva, On the stability of the RuCl2(triphenylphosphine)2(amine) complexes: ligand substituent effects of cyclic and acyclic amines, Accepted Manuscript, Polyhedron, Received 3 April 2014, Accepted 9 July 2014. DOI: http://dx.doi.org/10.1016/j.poly.2014.07.028

23. R.B. Viana and A.B.F. da Silva, The CH3PH2 and CH3PH isomers: isomerization, hydrogen release, thermodynamic, and spectroscopy properties, J Mol Model (2014) 20:2372. DOI: http://dx.doi.org/10.1007/s00894-014-2372-8

24. A.R. Albuquerque, I. M. G. Santos e Júlio R. Sambrano, Propriedades Estruturais e Eletrônicas de Nanofilmes de TiO2 Anatase: Cálculos B3lyp-D em Sistemas Periódicos Bidimensionais, Quim. Nova, Vol. XY, No. 00, 1-6, 200, Recebido em 23/01/2014; aceito em 14/05/2014; publicado na web em 15/07/2014, http://quimicanova.sbq.org.br/imagebank/pdf/AR14055.pdf

25. D.R. da Costa, C.P. Dettmann, E.D. Leonel, Transport and dynamical properties for a bouncing ball model with regular and stochastic perturbations, Communications in Nonlinear Science and Numerical Simulation (2014). DOI: http://dx.doi.org/10.1016/j.cnsns.2014.06.046

26. S.J. de Carvalho, R. M. and A.G. Cherstvy, Critical adsorption of polyelectrolytes onto charged Janus nanospheres, Phys. Chem. Chem. Phys., 2014, Advance Article. DOI: http://dx.doi.org/10.1039/C4CP02207F

27. Vega-Teijido, M. Angel, S.E.C. Maluf, C.R. Bonturi, J.R. Sambrano, and O.N. Ventura, Theoretical insight into the mechanism for the inhibition of the cysteine protease cathepsin B by 1, 2, 4-thiadiazole derivatives, Journal of Molecular Modeling 20, no. 6 (2014): 1-14. DOI: http://dx.doi.org/10.1007/s00894-014-2254-0

28. Í.P. Carusoa, W. Vilegasc, F.P. de Souzaa, M.A. Fosseya, M.L. Cornélio, Binding of antioxidant flavone isovitexin to human serum albumin investigated by experimental and computational assays, Journal of Pharmaceutical and Biomedical Analysis, Available online 22 May 2014. DOI: http://dx.doi.org/10.1016/j.jpba.2014.05.015

29. E.D. Leonel and A. L.P. Livorati, Thermodynamics of a bouncer model: a simplified one-dimensional gas, Preprint submitted to Communications in Nonlinear Science and Numerical Simulation, May 9, 2014, http://arxiv.org/abs/1405.2030v1

30. 1. Batagin-Neto, A. P. Assis, J. F. Lima, C. J. Magon, L. Yan, M. Shao, B. Hu, and C. F.O. Graeff, Light Induced Structural Change in Iridium Complexes Studied by Electron Spin Resonance, J. Phys. Chem. A, Just Accepted Manuscript. DOI: http://dx.doi.org/10.1021/jp503831p

31. R.M. Ferreira, M. Motta, A. Batagin-Neto, C. F. de O. Graeff, P. N. Lisboa-Filho, F. C. Lavarda, Theoretical Investigation of Geometric Configurations and Vibrational Spectra in Citric Acid Complexes, Received: April 15, 2013; Revised: March 22, 2014, Mat. Res. vol.17 no.3 São Carlos May/June 2014. DOI: http://dx.doi.org/10.1590/S1516-14392014005000056

32. Hoffmam, Zaira B.; Oliveira, Leandro C.; Cota, Junio; Alvarex, Thabata M.; Diogo, José A.; Oliveira Neto, Mario; Citadini, Ana Paula S.; Leite, Vitor B. P.; Squina, Fabio M.; Murakami, Mario T.; Ruller, Roberto, Characterization of a Hexameric Exo-Acting GH51 α-l-Arabinofuranosidase from the Mesophilic Bacillus subtilis, DOI: http://dx.doi.org/10.1007/s12033-013-9677-1

33. D.R. da Costa, I. L. Caldas, E. D. Leonel, Phase space properties and chaotic transport for a particle moving in a time dependent step potential well, Applied Mathematics and Computation, Volume 236, 1 June 2014, Pages 215–228. DOI: http://dx.doi.org/10.1016/j.amc.2014.03.021

34. A.R. Albuquerque, A. Bruix, I.M.G. Santos, J.R. Sambrano, and F. Illas, A DFT Study on Ce-doped Anatase TiO: Nature of Ce and Ti Centers Triggered by Oxygen Vacancy Formation, J. Phys. Chem. C, Just Accepted Manuscript. DOI: http://dx.doi.org/10.1021/jp501757f

35. D.J.C. Gomes, F.J. Caires, R.C. Silva, O. Treu-Filho, M. Ionashiro, Synthesis, characterization, thermal and spectroscopic studies of solid glycolate of light trivalent lanthanides, except promethium, Thermochimica Acta, In Press, Accepted Manuscript, Available online 30 March 2014. DOI: http://dx.doi.org/10.1016/j.tca.2014.03.032

36. E de S. Candido, G. da R. Fernandes, S. A. de Alencar, Marlon Henrique e Silva Cardoso, S. M. de F. Lima, V. de J. Miranda, W. F. Porto, D. O. Nolasco, N. G. de Oliveira-Junior, A. E. A de D. Barbosa, R. E. Pogue, T. M. B. Rezende, S. C. Dias, O. L. Franco, Shedding Some Light over the Floral Metabolism by Arum Lily (Zantedeschia aethiopica) Spathe De Novo Transcriptome Assembly, Plos One, March 2014, Vol.9, Issue 3, e90487. DOI: http://dx.doi.org/10.1371/journal.pone.0090487

37. W.F.Porto, D.O. Nolasco, O.L. Franco, Native and Recombinant Pg-AMP1 Show Different Antibacterial Activity Spectrum but Similar Folding Behavior, Peptides, Available online 26 February 2014. DOI: http://dx.doi.org/10.1016/j.peptides.2014.02.010

38. E.D. Leonel, A. L. P. Livorati, A. M. Cespedes, A Theoretical Characterization of Scaling Properties in a Bouncing Ball System, Physica A: Statistical Mechanics and its Applications, Available online 28 February 2014. DOI: http://dx.doi.org/10.1016/j.physa.2014.02.053

39. R.B. Viana, A. R. Guimarães, A. R. de Souza, A. B. F. da Silva, Molecular Properties of the PCO Radical: Heat of Formation and the Isomerization Pathways, Journal of Molecular Modeling, 2014 Feb;20(2):2074. DOI: http://dx.doi.org/10.1007/s00894-014-2074-2

40. 1. Alves, F. de Campos, M. Dias, J.M.H. da Silva, Searching for Elko Dark Matter Spinors at the CERN LHC, High Energy Physics - Phenomenology (hep-ph), Submitted on 6 Jan 2014, arxiv: http://arxiv.org/abs/1401.1127v1

2013

1. A.L.P. Livorati, O. Georgiou, C.P. Dettmann and E.D. Leonel, Escape through a Time-dependent Hole in the Doubling Map, 25 December, 2013, arxiv http://arxiv.org/abs/1312.7030v1

2. Batagin-Neto, Augusto; S. Bronze-Uhle, Erika; V. G. Vismara, Marcus; P. Assis, Andrei; A. Castro, Fernando; Geiger, Thomas; C. Lavarda, Francisco; F. O. Graeff, Carlos, Gamma-Ray Dosimetric Properties of Conjugated Polymers in Solution, Current Physical Chemistry, Volume 3, Number 4, December 2013, pp. 431-440(10). DOI; http://dx.doi.org/10.2174/18779468113036660026

3. D.A. Gálico, B.B.C. Holanda, R. B. Guerra, A. O. Legendre, D. Rinaldo, O. Treu-Filho, G. Bannach, Thermal and Spectroscopic Studies on Solid Ibuprofen Complexes of Lighter Trivalent Lanthanides, Accepted Manuscript 05 Nov, 2013. DOI: http://dx.doi.org/10.1016/j.tca.2013.11.005

4. 1. 12. 16. Livorati, M. S. Palmero, C. P. Dettmann, I. L. Caldas and E. D. Leonel, Separation of particles leading to decay and unlimited growth of energy in a driven stadium-like billiard, Submitted on 14 Oct, 2013, http://arxiv.org/abs/1310.3615v1

5. R.S. Borges, J. Batista Jr, R.B. Viana, A.C. Baetas, E. Orestes, M.A. Andrade, K.M. Honório and A.B.F. da Silva, Understanding the Molecular Aspects of Tetrahydrocannabinol and Cannabidiol as Antioxidants, Molecules 2013, 18, 12663-12674. DOI: http://dx.doi.org/10.3390/molecules181012663

6. C.P. Dettmann and E. D. Leonel, Periodic Compression of an Adiabatic Gas: Intermittency-enhanced Fermi acceleration, EPL (Europhysics Letters), 2013, 103 40003. DOI: http://dx.doi.org/10.1209/0295-5075/103/40003

7. Barra, Carolina V., et al. Synthesis, Cytotoxic Activity and DNA Interaction of Pd (II) Complexes Bearing N’-methyl-3, 5-dimethyl-1-thiocarbamoylpyrazole, Polyhedron (2013). DOI: http://dx.doi.org/10.1016/j.poly.2013.08.040

8. da Costa, Diogo Ricardo, Mário R. Silva, and E. D. Leonel, Escape Beam Statistics and dynamical Properties for a Periodically Corrugated Waveguide, Communications in Nonlinear Science and Numerical Simulation (2013). DOI: http://dx.doi.org/10.1016/j.cnsns.2013.08.009

9. da Costa, D. R., C. P. Dettmann, and E. D. Leonel, Circular, Elliptic and Oval Billiards in a Gravitational Field, arXiv preprint arXiv:1308.0362 (2013). http://arxiv.org/pdf/1308.0362.pdf

10. de Mendonça M.R., Rizzi L.G., Contessoto V., Leite V.B., Alves N.A., Inferring a Weighted Elastic Network from Partial Unfolding with Coarse-grained Simulations, Proteins: Structure, Function, and Bioinformatics, Accepted Article. DOI: http://dx.doi.org/10.1002/prot.24381

11. D.Z. Carvalho, Günther J.L. Gerhardt, G. Dellagustin, E.L. de Santa-Helena, N. Lemke, A. Z. Segal, S. V. Schönwald, Loss of sleep spindle frequency deceleration in Obstructive Sleep Apnea, Clinical Neurophysiology, Available online 27 July 2013. DOI: http://dx.doi.org/10.1016/j.clinph.2013.07.005

12. A.C. Gigante, F.J. Caires, D.J.C. Gomes, L.S. Lima, O. Treu-Filho, M. Pivatto, M. Ionashiro, Spectroscopic study and thermal behavior of trivalent lanthanides and yttrium (III) chelates of EDTA using TG-DSC, FTIR, and TG-DSC coupled to FTIR, Received: 21 February 2013 / Accepted: 6 June 2013, Journal of Thermal Analysis and Calorimetry. DOI: http://dx.doi.org/10.1007/s10973-013-3284-z

13. D.A. Gálico, G. L. Perpétuo, R.A. E. Castro, O. Treu-Filho, A. O. Legendre, M. S. Galhiane, G. Bannach, Thermoanalytical study of nimesulide and their recrystallization products obtained from solutions of several alcohols, Received: 7 March 2013 / Accepted: 10 June 2013, Journal of Thermal Analysis and Calorimetry. DOI: http://dx.doi.org/10.1007/s10973-013-3294-x

14. F.J. Caires, A. C. Gigante, D. J. C. Gomes, O. Treu-Filho, M. Ionashiro, Synthesis, thermal behaviour and spectroscopic study of trivalent lanthanide and yttrium(III) α-hydroxyisobutyrates, in solid state, Thermochimica Acta, Available online 11 July 2013. DOI: http://dx.doi.org/10.1016/j.tca.2013.06.034

15. J.A. de Oliveira and E. D. Leonel, A rescaling of the phase space for Hamiltonian map: Applications on the Kepler map and mappings with diverging angles in the limit of vanishing action, Applied Mathematics and Computation, Volume 221, 15 September 2013, Pages 32–39. DOI: http://dx.doi.org/10.1016/j.amc.2013.06.045

16. E.F. Oliveira, F. C. Lavarda, Structure of P3HT in the solid state, Journal of Polymer Science Part B: Polymer Physics, 2013. DOI: http://dx.doi.org/10.1002/polb.23338

17. D.R. da Costa, I. L. Caldas, E. D. Leonel, Dynamical properties for an ensemble of classical particles moving in a driven potential well with different time perturbation, Physics Letters A, Volume 377, Issues 31–33, 30 October 2013, Pages 1814–1821. DOI: http://dx.doi.org/10.1016/j.physleta.2013.05.050

18. D.F. Tavares, A.D. Araujo, E. D. Leonel, R.N. Costa Filho, Dynamical properties for a mixed Fermi accelerator model, Physica A: Statistical Mechanics and its Applications, Available online 24 May 2013. DOI: http://dx.doi.org/10.1016/j.physa.2013.05.027

19. J.A. de Oliveira, C.P. Dettmann, D.R. da Costa and E. D. Leonel, Scaling invariance of the diffusion coefficient in a family of two-dimensional Hamiltonian mappings, DOI: http://dx.doi.org/10.1103/PhysRevE.87.062904 Received 23 October 2012; revised 5 December 2012; published 10 June 2013

20. V.G. Contessoto, D. T. Lima, R .J. Oliveira, A. T. Bruni, J. Chahine, V. B. P. Leite, Analyzing the effect of homogeneous frustration in protein folding, DOI: http://dx.doi.org/10.1002/prot.24309, ‘Accepted Article’, March 13, 2013

21. 13. Fasciotti, P. M. Lalli, G. Heerdt, R. A. Steffen, Y. E. Corilo, G. F. de Sá, R. J. Daroda, F. de A. M. Reis, N. H. Morgon, R. C. L. Pereira, M. N. Eberlin and C. F. Klitzke, Structure-drift time relationships in ion mobility mass spectrometry, DOI: http://dx.doi.org/10.1007/s12127-013-0129-1, Published online: 20 March 2013

22. A.C. Ferraretto, R. S. Nunes, J. M. Luiz, F. J. Caires, O. Treu-Filho, and M. Ionashiro, Synthesis, characterization, thermal behavior, and DFT calculation of solid 1,4-bis(3-carboxy-3-oxo-prop-1-enyl) benzene of some trivalent lanthanides, J Therm Anal Calorim. DOI: http://dx.doi.org/10.1007/s10973-014-4016-8

23. G.L. Perpetuo, D. A. Galico, R. A. Fugita, R. A. E. Castro, M. E. S. Eusebio, O. Treu-Filho, A. C. M. Silva and G. Bannach, Thermal behavior of some antihistamines, J Therm Anal Calorim (2013) 111:2019–2028. DOI: http://dx.doi.org/10.1007/s10973-012-2247-0

24. S.J. de Carvalho and D.L. Zago Caetano, Adsorption of polyelectrolytes onto oppositely charged cylindrical macroions, J. Chem. Phys. 138, 244909 (2013). DOI: http://dx.doi.org/10.1063/1.4811842

25. A.R. Albuquerque, J. Maul, E. Longo, I.M.G. Santos, and J.R. Sambrano, Hydrostatic and [001] Uniaxial Pressure on Anatase TiO by Periodic B3LYP-D Calculations, J. Phys. Chem. C. DOI: http://dx.doi.org/10.1021/jp311572y, Publication Date (Web): 20 Mar 2013

26. 10. Cota, L.C. Oliveira, A.R.L. Damásio, A.P. Citadini, Z.B. Hoffmam, T.M. Alvarez, C.A. Codima, V.B.P. Leite, G. Pastore, M. de Oliveira-Neto, M.T. Murakami, R. Ruller, and F.M. Squina, Assembling a xylanase-lichenase chimera through all-atom molecular dynamics simulations, Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics, Elsevier. DOI: http://dx.doi.org/10.1016/j.bbapap.2013.02.030

27. J.A. de Oliveira, E. R. Papesso and E. D. Leonel, Relaxation to Fixed Points in the Logistic and Cubic Maps: Analytical and Numerical Investigation, Entropy 2013, 15, 4310-4318. DOI: http://dx.doi.org/10.3390/e15104310

28. R.P. Simões, P.A. Venegas and D.F. Mello, The Effects of Pinning on Critical Currents of Superconducting Films, J Supercond Nov Magn (2013) 26:2281–2284. DOI: http://dx.doi.org/10.1007/s10948-012-1427-2

29. N.H. Morgon, Estudo teórico das transições eletrônicas usando métodos simples e sofisticados, Quím. Nova vol.36 no.4 São Paulo 2013. DOI: http://dx.doi.org/10.1590/S0100-40422013000400019

30. Oliveira, E. F. d., Camilo-Jr, A., Silva-Filho, L. C. d. and Lavarda, F. C. (2013), Effect of chemical modifications on the electronic structure of poly(3-hexylthiophene), J. Polym. Sci. B Polym. Phys. DOI: http://dx.doi.org/10.1002/polb.23274

31. D.F.M. Oliveira and E. D. Leonel, Some dynamical properties of a classical dissipative bouncing ball model with two nonlinearities, Original Research Article, Physica A: Statistical Mechanics and its Applications, In Press, Accepted Manuscript, Available online 3 January 2013. DOI: http://dx.doi.org/10.1016/j.physa.2012.12.021

2012

1. D.G. Ladeira and E.D.Leonel, Scaling investigation for the dynamics of charged particles in an electric field accelerator, Chaos: An Interdisciplinary Journal of Nonlinear Science, 22, 043148 (2012). DOI: http://dx.doi.org/10.1063/1.4772997

2. J.A de Oliveira and E. D. Leonel, Dissipation and its consequences in the scaling exponents for a family of two-dimensional mappings, 2012 J. Phys. A: Math. Theor. 45 165101. DOI: http://dx.doi.org/10.1088/1751-8113/45/16/165101

3. A.L.P. Livorati, A. Loskutov and E. D. Leonel, A peculiar Maxwell’s Demon observed in a time-dependent stadium-like billiard, Physica A: Statistical Mechanics and its Applications, Volume 391, Issue 20, 15 October 2012, Pages 4756–4762. DOI: http://dx.doi.org/10.1016/j.physa.2012.05.002

4. C.P. Dettmann and E.D. Leonel, Periodic volume fluctuations with infinite horizon: Intermittency enhanced Fermi acceleration, (Submitted on 21 Dec 2012), http://arxiv.org/abs/1212.5482v1

5. 1. Batagin-Neto, E.F. Oliveira, C.F.O. Graeff & F.C. Lavarda, Modelling polymers with side chains: MEH-PPV and P3HT, 12 Oct 2012. DOI: http://dx.doi.org/10.1080/08927022.2012.724174

6. L.G. Verga, M.M. Bonilha, M. Carlone, P.A. Venegas, Critical Currents and Melting Temperature of a Two-dimensional Vortex Lattice with Periodic Pinning, (Submitted on 7 Nov 2012), http://arXiv:1211.1561 [cond-mat.supr-con]

7. Diego F.M. Oliveira and E. D. Leonel, Dynamical properties for the problem of a particle in an electric field of wave packet: Low velocity and relativistic approach, Physics Letters A (November 2012). DOI: http://dx.doi.org/10.1016/j.physleta.2012.10.052

8. William F. Porto, Valéria A. Souza, Diego O. Nolasco, Octávio L. Franco, In silico identification of novel hevein-like peptide precursors, Peptides, Volume 38, Issue 1, November 2012, Pages 127-136. DOI: http://dx.doi.org/10.1016/j.peptides.2012.07.025

9. A.L.P. Livorati, T. Kroetz, C.P. Dettmann, I.L. Caldas and E.D. Leonel, Stickiness in a bouncer model: A slowing mechanism for Fermi acceleration, Physical Review E, vol. 86, pp. 036203, 2012. DOI: http://dx.doi.org/10.1103/PhysRevE.86.036203

10. S.V. Schönwald, D.Z. Carvalho, E. L de S. Helena, N. Lemke and Günther J L Gerhardt, Topography-specific spindle frequency changes in Obstructive Sleep Apnea, BMC Neuroscience, 13:89. DOI: http://dx.doi.org/10.1186/1471-2202-13-89

11. Canedo, C., Haddad, C.F.B., Phylogenetic relationships within anuran clade Terrarana, with emphasis on the placement of Brazilian Atlantic rainforest frogs genus Ischnocnema (Anura:Brachycephalidae), Molecular Phylogenetics and Evolution (2012). DOI: http://dx.doi.org/10.1016/j.ympev.2012.07.016

12. D.F. Tavaresa, E. D. Leonel and R.N. Costa Filho, Non-uniform drag force on the Fermi accelerator model, Physica A, 06, 44 (2012). DOI: http://dx.doi.org/10.1016/j.physa.2012.06.044

13. 20. Botari and E.D. Leonel, A one-dimensional Fermi accelerator model with moving wall described by a nonlinear van der Pol oscillator, Phys. Rev. E 87, 012904 – Published 7 January 2013. DOI: http://dx.doi.org/10.1103/PhysRevE.87.012904

14. 4. Carvalho, S. Schönwald, G. Dellagustin, E. de Santa-Helena, N. Lemke and G. Gerhardt, Sleep Spindle Frequency Modulation (Chirp) in Obstructive Sleep Apnea (P04.025), G1 Clinical Neurophysiology, April 25, 2012; 78(Meeting Abstracts 1): P04.025. DOI: http://dx.doi.org/10.1212/WNL.78.1_MeetingAbstracts.P04.025

15. M.R. Silva, D.R. da Costa and E. D. Leonel., Characterization of multiple reflections and phase space properties for a periodically corrugated waveguide, Journal of Physics A: Mathematical and Theoretical, 45, 26 (2012). [fonte: http://www.producao.usp.br/handle/BDPI/40884]

16. L.G. Felippe, J.M.B. Junior, D.C. Baldoqui, I.R. Nascimento, M.J. Kato, Y. He, L.A. Nafie and M. Furlan, VCD to determine absolute configuration of natural product molecules: secolignans from Peperomia blanda, Org. Biomol. Chem., (2012), Accepted Manuscript. DOI: http://dx.doi.org/10.1039/C2OB25109D

17. E.F. de Oliveira and F.C. Lavarda, Conformation Structure of Conjugated Polymer P3HT in Solution, Physicæ Proceedings (2012). DOI: http://dx.doi.org/10.5196/physicae.proceedings.XIYRM.4

2011

1. L.G. Felippe, J. M. Batista Jr., D. C. Baldoqui, I. R. Nascimento, M. J. Kato, V. S. Bolzani and M. Furlan, Structure and absolute configuration of a segnan from Peperomia blanda, Phytochemistry Letters, 4, 245-249 (2011). DOI: http://dx.doi.org/10.1016/j.phytol.2011.04.007

2. E.S. Bronze-Uhle, A. Batagin-Neto, F.C. Lavarda, and C.F.O. Graeff, Ionizing radiation induced degradation of poly (2-methoxy-5-(2’-ethyl-hexyloxy) -1,4-phenylene vinylene) in solution, J. Appl. Phys. 110, 073510 (2011). DOI: http://dx.doi.org/10.1063/1.3644946

3. 1. Batagin-Neto, E. Bronze-Uhle, D. Fernandes, I. Fratoddi, I. Venditti, F. Decker, E. Bodo, M. V. Russo and C. Graeff, Optical Behavior of Conjugated Pt-Containing Polymetallaynes Exposed to Gamma-Ray Radiation Doses, Journal of Physical Chemistry B, 115, 8047-8053 (2011). DOI: http://dx.doi.org/10.1021/jp200831z

4. D.F.M. Oliveira, M. Robnik, and E.D. Leonel, Shrimp-shape domains in a dissipative kicked rotator, Chaos, 21, 043122 (2011). DOI: http://dx.doi.org/10.1063/1.3657917

5. D.F.M. Oliveira, M. Robnik and E. D. Leonel, Statistical properties of a dissipative kicked system: Critical exponents and scaling invariance, Physics Letters, 376, 723-728 (2012). DOI: http://dx.doi.org/10.1016/j.physleta.2011.12.031

6. D.F.T. de Sousa, R.N.C. Filho and E.D. Leonel, A dissipative Fermi Ulam model with two nonlinearities: boundary crisis and the parameter-space, Journal of Physics A. Physica A 392 (2013) 1762–1769. DOI: http://dx.doi.org/10.1016/j.physa.2012.12.021

7. E.D. Leonel, D.R. da Costa and C.P. Dettmann, Scaling invariance for the escape of particles from a periodically corrugated waveguide, Physics Letters, 376, 421-425 (2012). DOI: http://dx.doi.org/10.1016/j.physleta.2011.11.027

8. S.J.S. Franchi, A.V.G. Netto, A.E. Mauro, O. Treu-Filho, R.C.G. Frem, E. T. de Almeida, C. Torres and S. C. Lemos, Synthesis, characterization, thermal studies, and DFT calculations on Pd(II) complexes containing N-methylbenzylamine, J Therm Anal Calorim (2011) 106:391–397. DOI: http://dx.doi.org/10.1007/s10973-011-1494-9

9. E.D. Leonel and D.F M. Oliveira, Parameter-space for a dissipative Fermi-Ulam model, Physical Review E, 13, 123012 (2011). DOI: http://dx.doi.org/10.1088/1367-2630/13/12/123012

10. E.D. Leonel and Carl P. Dettmann, Recurrence of particles in static and time varying oval billiards, Physics Letters A, 03, 056 (2012). DOI: http://dx.doi.org/10.1016/j.physleta.2012.03.056

11. F.A. Garcia, P.A. Venegas, P.G. Pagliuso, C. Rettori, Z. Fisk, P. Schlottmann, and S. B. Oseroff, Thermally activated exchange narrowing of the Gd3+ ESR fine structure in a single crystal of Ce1-xGdxFe4P12 (x≈0.001) skutterudite, Physical Review B, 84, 125116 (2011). [fonte: http://prb.aps.org/abstract/PRB/v84/i12/e125116]

12. M.L. Acencio and N. Lemke, Towards the prediction of essential genes by integration of network topology, cellular localization and biological process information, Biomedcentral, 10, 290 (2009). [fonte: http://www.biomedcentral.com/1471-2105/10/290]

13. T.C. Lourenco, J. M. Batista Jr, M. Furlan, Y. He, L. A. Nafie, C. C. Santana and Q. B.Cass, Albendazole sulfoxide enantiomers: Preparative chiral separation and absolute stereochemistry, Journal of Chromatography A, 1230 (2012) 61–65. DOI: http://dx.doi.org/10.1016/j.chroma.2012.01.070

14. Lemke, N. and Campbell, Ian A., Stretched-exponential behavior and random walks on diluted hypercubic lattices, Physical Review E, 84, 4 Part 1 (2011). DOI: http://dx.doi.org/10.1103/PhysRevE.84.041126

15. P.R. Costa, M.L. Acencio and N. Lemke, A machine learning approach for genome-wide prediction of morbid and druggable human genes based on systems-level data, BMC Genomics. 2010 Dec 22;11 Suppl 5:S9. DOI: http://dx.doi.org/10.1186/1471-2164-11-S5-S9

16. D.A. Galico, B. B. Holanda, G. L. Perpetuo, E. Schnitzler, O. Treu-Filho, G. Bannach, Thermal and spectroscopic studies on solid Ketoprofen of lighter trivalent lanthanides, Journal of Thermal Analysis and Calorimetry (2012) 108:371–379. DOI: http://dx.doi.org/10.1007/s10973-011-1866-1

17. F.J. Caires, L. S. Lima, D. J. C. Gomes, A.C. Gigante, O. Treu-Filho and M. Ionashiro, Thermal and spectroscopic studies of solid oxamate of light trivalent lanthanides, Journal of Thermal Analysis and Calorimetry (2013) 111:349–355. DOI: http://dx.doi.org/10.1007/s10973-012-2220-y

18. E.F. Oliveira, J. C. Roldao, B. Milián-Medina, F.C. Lavarda and J. Gierschner, Calculation of low bandgap homopolymers: Comparison of TD-DFT methods with experimental oligomer series, Chemical Physics Letters, Volume 645, February 2016, Pages 169–173

19. R.P. Simões, P.A. Venegas and D.F. Mello, Role of Interstitial Pinning in the Dynamical Phases of Vortices in Superconducting Films, J Supercond Nov Magn (2013) 26:2277–2279. DOI: http://dx.doi.org/10.1007/s10948-012-1532-2

20. F.J. Caires, L.S. Lima, C.T. Carvalho, A. B. Siqueira, Oswaldo Treu-Filho and M. Ionashiro, Thermal and spectroscopic data to investigate the oxamic acid, sodium oxamate and its compounds with some bivalent transition metal ions, J Therm Anal Calorim. DOI: http://dx.doi.org/10.1007/s10973-011-1835-8

21. A.C. Gigante, D.J.C. Gomes, L.S. Lima, F.J. Caires, O. Treu-Filho and M. Ionashiro, Synthesis, thermal properties and spectroscopic study of solid mandelate of light trivalent lanthanides, Thermochimica Acta, 536, 6-14 (2012). DOI: http://dx.doi.org/10.1016/j.tca.2012.02.019

22. 14. 12. Marana, J. Sambrano and A. R. de Souza, Propriedades eletrônicas, estruturais e constantes elásticas do ZnO, Química Nova (Impresso), 33, 810-815 (2010). DOI: http://dx.doi.org/10.1590/S0100-40422010000400009

23. M.C. Gomes, D.M.G. Leite, J.R. Sambrano, J.H. D. da Silva and A. R. de Souza, Thermodynamic and electronic study of Ga1-xMnxN Films. A theoretical study, Surface Science, 605, 1431-1437 (2011). DOI: http://dx.doi.org/10.1016/j.susc.2011.05.007

24. L.G.M. de Macedo and A.R. de Souza, Fully Relativistic 4-Components DFT Investigation on Bonding and Dissociation Energy of HgO, Journal of Computational and Theoretical Nanoscience, 8, 38-42 (2011). DOI: http://dx.doi.org/10.1166/jctn.2011.1655

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