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Gerd B Rocha

Showing results (1-10 of 27) with videos related to

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Journal of Molecular Modeling|August 21, 2013
Performance assessment of semiempirical molecular orbital methods in the structural prediction of Sb(III) and Bi(III) complexesEvandro Paulo Soares Martins, Gerd B Rocha
Journal of Computational Chemistry|August 19, 2005
Modeling lanthanide complexes: sparkle/AM1 parameters for ytterbium (III)Ricardo O Freire, Gerd B Rocha, Alfredo M Simas
Journal of Computational Chemistry|October 14, 2018
Efficient algorithm for expanding theoretical electron densities in canterakis-zernike functionsGabriel A Urquiza-Carvalho, Gerd B Rocha, Rafael López
Inorganic Chemistry|April 26, 2005
Sparkle model for the calculation of lanthanide complexes: AM1 parameters for Eu(III), Gd(III), and Tb(III)Ricardo O Freire, Gerd B Rocha, Alfredo M Simas
Journal of Molecular Modeling|February 9, 2006
Lanthanide complex coordination polyhedron geometry prediction accuracies of ab initio effective core potential calculationsRicardo O Freire, Gerd B Rocha, Alfredo M Simas
The Journal of Chemical Physics|May 24, 2023
Quantum chemical descriptors based on semiempirical methods for large biomoleculesIgor B Grillo, Gabriel A Urquiza-Carvalho, Gerd B Rocha
Journal of Chemical Theory and Computation|November 21, 2015
Sparse Projected-Gradient Method As a Linear-Scaling Low-Memory Alternative to Diagonalization in Self-Consistent Field Electronic Structure CalculationsErnesto G Birgin, J M Martınez, Leandro Martınez, et al.
Journal of Biomolecular Structure & Dynamics|May 26, 2020
Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screeningOsmair Vital de Oliveira, Gerd B Rocha, Andrew S Paluch, et al.
The Journal of Physical Chemistry. A|April 28, 2006
Sparkle/AM1 structure modeling of lanthanum (III) and lutetium (III) complexesRicardo O Freire, Nivan B da Costa, Gerd B Rocha, et al.
Journal of Chemical Theory and Computation|December 3, 2015
Sparkle/AM1 Parameters for the Modeling of Samarium(III) and Promethium(III) ComplexesRicardo O Freire, Nivan B da Costa, Gerd B Rocha, et al.
Pageof 3

Showing results (1-10 of 27) with videos related to

Sort By:
Pageof 3
Journal of Molecular Modeling|August 21, 2013
Performance assessment of semiempirical molecular orbital methods in the structural prediction of Sb(III) and Bi(III) complexesEvandro Paulo Soares Martins, Gerd B Rocha
Journal of Computational Chemistry|August 19, 2005
Modeling lanthanide complexes: sparkle/AM1 parameters for ytterbium (III)Ricardo O Freire, Gerd B Rocha, Alfredo M Simas
Journal of Computational Chemistry|October 14, 2018
Efficient algorithm for expanding theoretical electron densities in canterakis-zernike functionsGabriel A Urquiza-Carvalho, Gerd B Rocha, Rafael López
Inorganic Chemistry|April 26, 2005
Sparkle model for the calculation of lanthanide complexes: AM1 parameters for Eu(III), Gd(III), and Tb(III)Ricardo O Freire, Gerd B Rocha, Alfredo M Simas
Journal of Molecular Modeling|February 9, 2006
Lanthanide complex coordination polyhedron geometry prediction accuracies of ab initio effective core potential calculationsRicardo O Freire, Gerd B Rocha, Alfredo M Simas
The Journal of Chemical Physics|May 24, 2023
Quantum chemical descriptors based on semiempirical methods for large biomoleculesIgor B Grillo, Gabriel A Urquiza-Carvalho, Gerd B Rocha
Journal of Chemical Theory and Computation|November 21, 2015
Sparse Projected-Gradient Method As a Linear-Scaling Low-Memory Alternative to Diagonalization in Self-Consistent Field Electronic Structure CalculationsErnesto G Birgin, J M Martınez, Leandro Martınez, et al.
Journal of Biomolecular Structure & Dynamics|May 26, 2020
Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screeningOsmair Vital de Oliveira, Gerd B Rocha, Andrew S Paluch, et al.
The Journal of Physical Chemistry. A|April 28, 2006
Sparkle/AM1 structure modeling of lanthanum (III) and lutetium (III) complexesRicardo O Freire, Nivan B da Costa, Gerd B Rocha, et al.
Journal of Chemical Theory and Computation|December 3, 2015
Sparkle/AM1 Parameters for the Modeling of Samarium(III) and Promethium(III) ComplexesRicardo O Freire, Nivan B da Costa, Gerd B Rocha, et al.
Pageof 3