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Jorge Garza
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NWChem, a computational chemistry package for parallel computers, Version 5.1
EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, M Valiev, ...
Pacific Northwest National Laboratory, Richland, Washington 99352, 0999, 2007
5782007
NWChem: Past, present, and future
E Aprà, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ...
The Journal of Chemical Physics 152 (18), 184102, 2020
5202020
How Strong Is the Cα−H···OC Hydrogen Bond?
R Vargas, J Garza, DA Dixon, BP Hay
Journal of the American Chemical Society 122 (19), 4750-4755, 2000
4602000
NWCHEM, a computational chemistry package for parallel computers, Version 4.6
TP Straatsma, E Apra, TL Windus, EJ Bylaska, W de Jong, S Hirata, ...
Pacific Northwest National Laboratory, Richland, Washington, 99352-0999, 2004
2392004
NWChem
E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ...
American Institute of Physics, 2020
205*2020
Strength of the NH⊙⊙⊙ OC and CH⊙⊙⊙ OC Bonds in Formamide and N-Methylacetamide Dimers
R Vargas, J Garza, RA Friesner, H Stern, BP Hay, DA Dixon
The Journal of Physical Chemistry A 105 (20), 4963-4968, 2001
1972001
Conformational study of the alanine dipeptide at the MP2 and DFT levels
R Vargas, J Garza, BP Hay, DA Dixon
The Journal of Physical Chemistry A 106 (13), 3213-3218, 2002
1762002
The optimized effective potential and the self-interaction correction in density functional theory: Application to molecules
J Garza, JA Nichols, DA Dixon
The Journal of Chemical Physics 112 (18), 7880-7890, 2000
1232000
Structural Criteria for the Rational Design of Selective Ligands. 3. Quantitative Structure− Stability Relationship for Iron (III) Complexation by Tris-Catecholamide Siderophores
BP Hay, DA Dixon, R Vargas, J Garza, KN Raymond
Inorganic chemistry 40 (16), 3922-3935, 2001
1002001
Structural criteria for the rational design of selective ligands: convergent hydrogen bonding sites for the nitrate anion
BP Hay, M Gutowski, DA Dixon, J Garza, R Vargas, BA Moyer
Journal of the American Chemical Society 126 (25), 7925-7934, 2004
962004
Substituent effect on a family of quinones in aprotic solvents: an experimental and theoretical approach
C Frontana, Á Vázquez-Mayagoitia, J Garza, R Vargas, I González
The Journal of Physical Chemistry A 110 (30), 9411-9419, 2006
942006
Confined helium atom low-lying S states analyzed through correlated Hylleraas wave functions and the Kohn-Sham model
N Aquino, J Garza, A Flores-Riveros, JF Rivas-Silva, KD Sen
The Journal of chemical physics 124 (5), 2006
812006
Orbital energy analysis with respect to LDA and self-interaction corrected exchange-only potentials
J Garza, R Vargas, JA Nichols, DA Dixon
The Journal of Chemical Physics 114 (2), 639-651, 2001
772001
Numerical self-consistent-field method to solve the Kohn-Sham equations in confined many-electron atoms
J Garza, R Vargas, A Vela
Physical Review E 58 (3), 3949, 1998
771998
Mean excitation energy, static polarizability, and hyperpolarizability of the spherically confined hydrogen atom
A Banerjee, KD Sen, J Garza, R Vargas
The Journal of chemical physics 116 (10), 4054-4057, 2002
762002
Comparison between the frozen core and finite differences approximations for the generalized spin-dependent global and local reactivity descriptors in small molecules
J Garza, R Vargas, A Cedillo, M Galván, PK Chattaraj
Theoretical Chemistry Accounts 115, 257-265, 2006
662006
AUTOMATON: a program that combines a probabilistic cellular automata and a genetic algorithm for global minimum search of clusters and molecules
O Yanez, R Báez-Grez, D Inostroza, WA Rabanal-León, R Pino-Rios, ...
Journal of chemical theory and computation 15 (2), 1463-1475, 2018
632018
Computational Chemistry Package for Parallel Computers
TL Windus, S Hirata, MT Hackler, Y Zhao, PD Fan, RJ Harrison, M Dupuis, ...
Version, 2006
632006
Roothaan’s approach to solve the Hartree-Fock equations for atoms confined by soft walls: Basis set with correct asymptotic behavior
M Rodriguez-Bautista, C Díaz-García, AM Navarrete-López, R Vargas, ...
The Journal of Chemical Physics 143 (3), 2015
612015
Koopmans-like approximation in the Kohn− Sham method and the impact of the frozen core approximation on the computation of the reactivity parameters of the density functional …
R Vargas, J Garza, A Cedillo
The Journal of Physical Chemistry A 109 (39), 8880-8892, 2005
612005
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