| 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 | 675 | 2020 |
| 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 | 578 | 2007 |
| 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 | 470 | 2000 |
| 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 | 238 | 2004 |
| 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 | 226 | 2001 |
| 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 | 184 | 2002 |
| 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 | 122 | 2000 |
| 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 | 101 | 2001 |
| 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 | 96 | 2006 |
| 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 | 96 | 2004 |
| 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 | 86 | 1998 |
| 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 | 85 | 2006 |
| Mean excitation energy, static polarizability, and hyperpolarizability of the spherically confined hydrogen atom A Banerjee, KD Sen, J Garza, R Vargas Journal of Chemical Physics 116 (10), 4054-4057, 2002 | 79 | 2002 |
| 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 | 79 | 2001 |
| 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 | 75 | 2018 |
| 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 | 71 | 2015 |
| 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 | 70 | 2006 |
| 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 | 68 | 2005 |
| Computational Chemistry Package for Parallel Computers TL Windus, S Hirata, MT Hackler, Y Zhao, PD Fan, RJ Harrison, M Dupuis, ... Pacific Northwest National Laboratory: Richland, WA, 2005 | 63 | 2005 |
| Static dipole polarizability of shell-confined hydrogen atom KD Sen, J Garza, R Vargas, N Aquino Physics Letters A 295 (5-6), 299-304, 2002 | 61 | 2002 |