Research Group on Quantum Chemistry
Applied to Biological Systems
Gerd Bruno Rocha
DQ - CCEN - UFPB - Brazil
RM1 Model for the Prediction of Geometries of Complexes of the Trications of Eu, Gd, and Tb
Author(s): Author(s): Manoel A. M. Filho, José Diogo L. Dutra, Higo L. B. Cavalcanti, Gerd B. Rocha, Alfredo M. Simas, and Ricardo O. Freire
Source: Journal of Chemical Theory and Computation Volume: 10 Issue: 8 Pages: 3031-3037 Published: 2014
DOI: 10.1021/ct400909w
Semiempirical Quantum Chemistry Model for the Lanthanides: RM1 (Recife Model 1) Parameters for Dysprosium, Holmium and Erbium
Author(s): Manoel A. M. Filho, José Diogo L. Dutra, Gerd B. Rocha, Alfredo M. Simas, Ricardo O. Freire.
Source: PLoS ONE 9(1): e86376.
DOI: 10.1371/journal.pone.0086376
Performance assessment of semiempirical molecular orbital methods in the structural prediction of Sb(III) and Bi(III) complexes
Author(s): Martins, Evandro Paulo Soares and Rocha, Gerd B.
Source: Journal of Molecular Modeling, October 2013, Volume 19, Issue 10, pp 4575-4584
DOI: 10.1007/s00894-013-1974-x
Sparkle/PM7 Lanthanide Parameters for the Modeling of Complexes and Materials
Author(s): Dutra, José Diogo L.; Filho, Manoel A. M.; Rocha, Gerd B.; Freire, Ricardo O.; Simas, Alfredo M.; Stewart, James J. P.
Source: Journal of Chemical Theory and Computation, Article ASAP, Published: 2013
DOI: 10.1021/ct301012h
Sparse Projected-Gradient Method As a Linear-Scaling Low-Memory Alternative to Diagonalization in Self-Consistent Field Electronic Structure Calculations
Author(s): Birgin, Ernesto G.; Martinez, J. M.; Martinez, Leandro; Rocha, Gerd B.
Source: Journal of Chemical Theory and Computation Volume: 9 Issue: 2 Pages: 1043-1051 Published: 2013
DOI: 10.1021/ct3009683
A DFT and Natural Resonance Theory investigation of the electronic structure of mesoionic compounds
Author(s): Anjos, Italo C.; Vasconcellos, Mario L. A. A.; Rocha, Gerd B.
Source: Theoretical Chemistry Accounts Volume: 131 Issue: 12 Published: DEC2012
DOI: 10.1007/s00214-012-1294-8
DFT/PCM, QTAIM, H-1 NMR conformational studies and QSAR modeling of thirty-two anti-Leishmania amazonensis Morita-Baylis-Hillman Adducts
Author(s): Filho, Edilson B. A.; Moraes, Ingrid A.; Weber, Karen C.; et al.
Source: Journal of Molecular Structure Volume: 1022 Pages: 72-80 Published: AUG 29 2012
DOI: 10.1016/j.molstruc.2012.04.051
GPU Linear Algebra Libraries and GPGPU Programming for Accelerating MOPAC Semiempirical Quantum Chemistry Calculations
Author(s): Carvalho Maia, Julio Daniel; Urquiza Carvalho, Gabriel Aires; Mangueira, Carlos Peixoto, Jr.; et al.
Source: Journal of Chemical Theory and Computation Volume: 8 Issue: 9 Pages: 3072-3081 Published: SEP 2012
DOI: 10.1021/ct3004645
Would the solvent effect be the main cause of band shift in the theoretical absorption spectrum of large lanthanide complexes?
Author(s): Freire, Ricardo O.; Rodrigues, Nailton M.; Rocha, Gerd B.; et al.
Source: Journal of Molecular Structure Volume: 997 Issue: 1-3 Pages: 30-36 Published: JUN 28 2011
DOI: 10.1016/j.molstruc.2011.04.028
Hydroxy-2-methylene-3-(4-nitrophenylpropanenitrile): A new highly active compound against epimastigote and trypomastigote form of Trypanosoma cruzi
Author(s): Sandes, Jana M.; Borges, Andrezza R.; Junior, Claudio G. L.; et al.
Source: Bioorganic Chemistry Volume: 38 Issue: 4-6 Pages: 190-195 Published: AUG-DEC 2010
DOI: 10.1016/j.bioorg.2010.06.003
Efficient synthesis of 16 aromatic Morita-Baylis-Hillman adducts: Biological evaluation on Leishmania amazonensis and Leishmania chagasi
Author(s): Junior, Claudio G. L.; de Assis, Priscila A. C.; Silva, Fabio P. L.; et al.
Source: Bioorganic Chemistry Volume: 38 Issue: 4-6 Pages: 279-284 Published: AUG-DEC 2010
DOI: 10.1016/j.bioorg.2010.08.002
Revisiting the Origin of the Preferential pi-pi Stacking Conformation of the (+)-8-Phenylmenthyl Acrylate
Author(s): Capim, Saulo L.; Santana, Sidney R.; de Oliveira, Boaz G.; et al.
Source: Journal of the Brazilian Chemical Society Volume: 21 Issue: 9 Pages: 1718-1726 Published: 2010