Jorge Garza
Jorge Garza
xanum.uam.mx üzerinde doğrulanmış e-posta adresine sahip - Ana Sayfa
Başlık
Alıntı yapanlar
Alıntı yapanlar
Yıl
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
5322007
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
4282000
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
2282004
Nwchem, a computational chemistry package for parallel computers, version 4.7
E Apra, TL Windus, TP Straatsma, EJ Bylaska, W de Jong, S Hirata, ...
Pacific Northwest National Laboratory, Richland, Washington 99352, 2005
2062005
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
1912001
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
1682002
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
1152000
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
902001
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
892004
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
762020
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
742001
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
732006
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
672002
Confined helium atom low-lying 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), 054311, 2006
662006
Computational Chemistry Package for Parallel Computers
TL Windus, S Hirata, MT Hackler, Y Zhao, PD Fan, RJ Harrison, M Dupuis, ...
Version, 2006
622006
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
611998
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 (4), 257-265, 2006
562006
Density-functional-theory softness kernel
J Garza, J Robles
Physical Review A 47 (4), 2680, 1993
541993
The role of the local-multiplicative Kohn–Sham potential on the description of occupied and unoccupied orbitals
J Garza, JA Nichols, DA Dixon
The Journal of Chemical Physics 113 (15), 6029-6034, 2000
522000
NWChem
EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, M Valiev, ...
A Computational Chemistry Package for Parallel Computers, Version 5 (1), 2007
452007
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