E-LIB Suche - Ergebnisse für: Rocha, Gerd B

1

Impact of alkyl chains, electron donor substituents and aci..:

de Araújo, Lidiane Gomes ; de Pontes Silva, Welisson ; Cristiano, Cláudia M. Zaccaron...
Journal of Molecular Structure. 1300 (2024) - p. 137275 , 2024

Link: https://doi.org/10.1016/..

2

Quantum chemical descriptors based on semiempirical methods..:

Grillo, Igor B. ; Urquiza-Carvalho, Gabriel A. ; Rocha, Gerd B.
The Journal of Chemical Physics. 158 (2023) 20 - p. , 2023

Link: https://doi.org/10.1063/..

3

A higher flexibility at the SARS-CoV-2 main protease active..:

Rocha, Rafael E. O. ; Chaves, Elton J. F. ; Fischer, Pedro H. C....
Journal of Biomolecular Structure and Dynamics. 40 (2021) 19 - p. 9214-9234 , 2021

Link: https://doi.org/10.1080/..

4

Repurposing approved drugs as inhibitors of SARS-CoV-2 S-pr..:

de Oliveira, Osmair Vital ; Rocha, Gerd B. ; Paluch, Andrew S..
Journal of Biomolecular Structure and Dynamics. 39 (2020) 11 - p. 3924-3933 , 2020

Link: https://doi.org/10.1080/..

5

Determining the Relative Binding Affinity of Ricin Toxin A ..:

Chaves, Elton J. F. ; Padilha, Itácio Q. M. ; Araújo, Demétrius A. M..
Journal of Chemical Information and Modeling. 58 (2018) 6 - p. 1205-1213 , 2018

Link: https://doi.org/10.1021/..

6

Efficient algorithm for expanding theoretical electron dens..:

Urquiza‐Carvalho, Gabriel A. ; Rocha, Gerd B. ; López, Rafael
Journal of Computational Chemistry. 39 (2018) 24 - p. 2022-2032 , 2018

Link: https://doi.org/10.1002/..

7

Parameters for the RM1 Quantum Chemical Calculation of Comp..:

Filho, Manoel A. M. ; Dutra, José Diogo L. ; Rocha, Gerd B....
PLOS ONE. 11 (2016) 5 - p. e0154500 , 2016

Link: https://doi.org/10.1371/..

8

RM1 modeling of neodymium, promethium, and samarium coordin..:

Filho, Manoel A. M. ; Dutra, José Diogo L. ; Rocha, Gerd B...
RSC Advances. 5 (2015) 16 - p. 12403-12408 , 2015

Link: https://doi.org/10.1039/..

9

RM1 Semiempirical Quantum Chemistry: Parameters for Trivale..:

Dutra, José Diogo L. ; Filho, Manoel A. M. ; Rocha, Gerd B....
PLOS ONE. 10 (2015) 7 - p. e0124372 , 2015

Link: https://doi.org/10.1371/..

10

RM1 Model for the Prediction of Geometries of Complexes of ..:

Filho, Manoel A. M. ; Dutra, José Diogo L. ; Cavalcanti, Higo L. B....
Journal of Chemical Theory and Computation. 10 (2014) 8 - p. 3031-3037 , 2014

Link: https://doi.org/10.1021/..

11

Semiempirical Quantum Chemistry Model for the Lanthanides: ..:

Filho, Manoel A. M. ; Dutra, José Diogo L. ; Rocha, Gerd B....
PLoS ONE. 9 (2014) 1 - p. e86376 , 2014

Link: https://doi.org/10.1371/..

12

Sparkle/RM1 parameters for the semiempirical quantum chemic..:

Filho, Manoel A. M. ; Dutra, José Diogo L. ; Rocha, Gerd B...
RSC Advances. 3 (2013) 37 - p. 16747 , 2013

Link: https://doi.org/10.1039/..

13

Sparkle/PM7 Lanthanide Parameters for the Modeling of Compl..:

Dutra, José Diogo L. ; Filho, Manoel A. M. ; Rocha, Gerd B....
Journal of Chemical Theory and Computation. 9 (2013) 8 - p. 3333-3341 , 2013

Link: https://doi.org/10.1021/..

14

Performance assessment of semiempirical molecular orbital m..:

Martins, Evandro Paulo Soares ; Rocha, Gerd B.
Journal of Molecular Modeling. 19 (2013) 10 - p. 4575-4584 , 2013

Link: https://doi.org/10.1007/..

15

Sparse Projected-Gradient Method As a Linear-Scaling Low-Me..:

Birgin, Ernesto G. ; Martı́nez, J. M. ; Martı́nez, Leandro.
Journal of Chemical Theory and Computation. 9 (2013) 2 - p. 1043-1051 , 2013

Link: https://doi.org/10.1021/..