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João Batista Lopes Martins - Publications

Affiliations: 
University of Brasília, Brazil, Brasília, Distrito Federal, Brazil 
Area:
Computional chemistry
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21 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Olinto da Silva G, Martins JB. Effect of Hubbard parameter and semi-empirical van der Waals correction on benzene adsorption over anatase TiO2 (1 0 1) surface Computational and Theoretical Chemistry. 1164: 112552. DOI: 10.1016/J.Comptc.2019.112552  0.332
2017 Nascimento ÉC, Oliva M, Świderek K, Martins JB, Andrés J. Binding Analysis of Some Classical Acetylcholinesterase Inhibitors: Insights for a Rational Design Using Free Energy Perturbation Method Calculations with QM/MM MD Simulations. Journal of Chemical Information and Modeling. PMID 28406297 DOI: 10.1021/Acs.Jcim.7B00037  0.323
2017 Sodré JM, Longo E, Taft CA, Martins JB, dos Santos JD. Electronic structure of GaN nanotubes Comptes Rendus Chimie. 20: 190-196. DOI: 10.1016/J.Crci.2016.05.023  0.453
2014 da Cunha WF, de Oliveira RM, Roncaratti LF, Martins JB, e Silva GM, Gargano R. Rovibrational energies and spectroscopic constants for H2O-Ng complexes. Journal of Molecular Modeling. 20: 2498. PMID 25425286 DOI: 10.1007/S00894-014-2498-8  0.328
2014 Durães JA, da Silva Filho DA, Ceschin AM, Sales MJ, Martins JB. Investigation of the torsional barrier of EDOT using molecular mechanics and DFT methods. Journal of Molecular Modeling. 20: 2405. PMID 25116151 DOI: 10.1007/S00894-014-2405-3  0.315
2014 Cunha WF, Gargano R, Garcia E, Politi JR, Albernaz AF, Martins JB. Rovibrational energy and spectroscopic constant calculations of CH4⋯CH4, CH4⋯H2O, CH4⋯CHF3, and H2O⋯CHF3 dimers. Journal of Molecular Modeling. 20: 2298. PMID 24939466 DOI: 10.1007/S00894-014-2298-1  0.339
2013 Paura EN, da Cunha WF, de Oliveira Neto PH, e Silva GM, Martins JB, Gargano R. Vibrational and electronic structure analysis of a carbon dioxide interaction with functionalized single-walled carbon nanotubes. The Journal of Physical Chemistry. A. 117: 2854-61. PMID 23425025 DOI: 10.1021/Jp312622S  0.328
2013 Farias SA, Longo E, Gargano R, Martins JB. CO2 adsorption on polar surfaces of ZnO. Journal of Molecular Modeling. 19: 2069-78. PMID 23093390 DOI: 10.1007/S00894-012-1636-4  0.328
2013 Moraes E, Gargano R, Politi J, Castro E, Santos J, Longo E, Taft C, Martins J. A Theoretical Investigation of ZnO Nanotubes: Size and Diameter Current Physical Chemistry. 3: 400-407. DOI: 10.2174/18779468113036660025  0.347
2013 Santos J, Ferreira M, Martins J, Taft C, Longo E. Computational Studies of [(SnO2)n]m Nanotubes Current Physical Chemistry. 3: 451-476. DOI: 10.2174/18779468113036660024  0.317
2011 Nascimento EC, Martins JB. Electronic structure and PCA analysis of covalent and non-covalent acetylcholinesterase inhibitors. Journal of Molecular Modeling. 17: 1371-9. PMID 20839017 DOI: 10.1007/S00894-010-0838-X  0.339
2011 Alves LF, Gargano R, Alcanfor SK, Romeiro LA, Martins JB. A chromophoric study of 2-ethylhexyl p-methoxycinnamate Chemical Physics Letters. 516: 162-165. DOI: 10.1016/J.Cplett.2011.09.078  0.321
2008 Marana NL, Longo VM, Longo E, Martins JB, Sambrano JR. Electronic and structural properties of the (1010) and (1120) ZnO surfaces. The Journal of Physical Chemistry. A. 112: 8958-63. PMID 18593138 DOI: 10.1021/Jp801718X  0.352
2006 Prado MA, Garcia E, Martins JB. Theoretical study of cytosine–Mg complex Chemical Physics Letters. 418: 264-267. DOI: 10.1016/J.Cplett.2005.10.142  0.338
2003 Sambrano J, Vasconcellos L, Martins J, Santos M, Longo E, Beltran A. A theoretical analysis on electronic structure of the (110) surface of TiO2–SnO2 mixed oxide Journal of Molecular Structure: Theochem. 629: 307-314. DOI: 10.1016/S0166-1280(03)00200-8  0.433
2000 Martins J, Taft C, Lie S, Longo E. Lateral interaction of CO and H 2 molecules on ZnO surfaces: an AM1 study Journal of Molecular Structure: Theochem. 528: 161-170. DOI: 10.1016/S0166-1280(99)00498-4  0.472
1997 Sensato FR, Longo E, Bulhões L, Santos J, Martins J. A theoretical study of lithium ion interaction with tin oxide Journal of Molecular Structure: Theochem. 394: 259-265. DOI: 10.1016/S0166-1280(96)04841-5  0.417
1996 Martins JB, Longo E, Andrés J, Taft CA. CO interaction with ZnO surfaces: an MNDO, AM1 and PM3 theoretical study with large cluster models Journal of Molecular Structure: Theochem. 363: 249-256. DOI: 10.1016/0166-1280(95)04443-4  0.451
1995 Martins JB, Longo E, Andrés J, Taft C. Theoretical study of cluster models and molecular hydrogen interaction with SnO2 [110] surface Journal of Molecular Structure: Theochem. 335: 167-174. DOI: 10.1016/0166-1280(94)03997-Y  0.453
1995 Martins JB, Moliner V, Andrés J, Longo E, Taft CA. A theoretical study of water adsorption on (10-10) and (0001) ZnO surfaces: molecular cluster, basis set and effective core potential dependence Journal of Molecular Structure: Theochem. 330: 347-351. DOI: 10.1016/0166-1280(94)03859-J  0.426
1995 Martins JB, Andrés J, Longo E, Taft CA. A theoretical study of (1010) and (0001) ZnO surfaces: molecular cluster model, basis set and effective core potential dependence Journal of Molecular Structure: Theochem. 330: 301-306. DOI: 10.1016/0166-1280(94)03853-D  0.449
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