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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