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 

DOI: 10.1590/s0103-50532010000900018  

PUBLICATIONS 2014-2010

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