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Sparkle/PM7 Lanthanide Parameters for the Modeling of Complexes and Materials

Author(s): Dutra, J. D. L.; Filho, M. A. M.; Rocha, G. B.; Freire, R. O.; Simas, A. M.; Stewart, J. J. P. Journal of Chemical Theory and Computation 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  



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