| Year |
Citation |
Score |
| 2020 |
Aprà E, Bylaska EJ, de Jong WA, Govind N, Kowalski K, Straatsma TP, Valiev M, van Dam HJJ, Alexeev Y, Anchell J, Anisimov V, Aquino FW, Atta-Fynn R, Autschbach J, Bauman NP, et al. NWChem: Past, present, and future. The Journal of Chemical Physics. 152: 184102. PMID 32414274 DOI: 10.1063/5.0004997 |
0.574 |
|
| 2020 |
Yu VW, Campos C, Dawson W, García A, Havu V, Hourahine B, Huhn WP, Jacquelin M, Jia W, Keçeli M, Laasner R, Li Y, Lin L, Lu J, Moussa J, et al. ELSI — An open infrastructure for electronic structure solvers Computer Physics Communications. 256: 107459. DOI: 10.1016/J.Cpc.2020.107459 |
0.327 |
|
| 2019 |
Cruz JCES, Hernandez-Esparza R, Vazquez-Mayagoitia A, Vargas R, Garza J. Implementation of the Molecular Electrostatic Potential Over GPUs. Journal of Chemical Information and Modeling. PMID 31145605 DOI: 10.1021/Acs.Jcim.8B00951 |
0.461 |
|
| 2018 |
Yu VW, Corsetti F, García A, Huhn WP, Jacquelin M, Jia W, Lange B, Lin L, Lu J, Mi W, Seifitokaldani A, Vázquez-Mayagoitia Á, Yang C, Yang H, Blum V. ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers Computer Physics Communications. 222: 267-285. DOI: 10.1016/J.Cpc.2017.09.007 |
0.31 |
|
| 2017 |
García-Hernández E, Flores-Moreno R, Vázquez-Mayagoitia Á, Vargas R, Garza J. Initial stage of the degradation of three common neonicotinoids: theoretical prediction of charge transfer sites New Journal of Chemistry. 41: 965-974. DOI: 10.1039/C6Nj02655A |
0.496 |
|
| 2015 |
Cortés-Santiago A, Vázquez-Mayagoitia Á, del Campo JM, Soriano-Agueda LA, Vargas R, Garza J. Theoretical analysis of the S–P bond in a family of compounds that involve a P2S2 ring: role of the PBE0-1/5 exchange–correlation functional Computational and Theoretical Chemistry. 1062: 36-43. DOI: 10.1016/J.Comptc.2015.03.014 |
0.543 |
|
| 2013 |
Montavon G, Rupp M, Gobre V, Vazquez-Mayagoitia A, Hansen K, Tkatchenko A, Müller KR, Anatole Von Lilienfeld O. Machine learning of molecular electronic properties in chemical compound space New Journal of Physics. 15. DOI: 10.1088/1367-2630/15/9/095003 |
0.346 |
|
| 2010 |
Vázquez-Mayagoitia Á, Garza J, Vargas R, Frontana C, Gómez M, González I, Gázquez JL. Simple charge transfer model for one electron oxidation and reduction processes: Describing reactive sites in benzocarbazolediones and gallates Journal of Molecular Structure: Theochem. 943: 59-64. DOI: 10.1016/J.Theochem.2009.10.018 |
0.556 |
|
| 2006 |
Frontana C, Vázquez-Mayagoitia A, Garza J, Vargas R, González I. Substituent effect on a family of quinones in aprotic solvents: an experimental and theoretical approach. The Journal of Physical Chemistry. A. 110: 9411-9. PMID 16869691 DOI: 10.1021/Jp060836+ |
0.573 |
|
| 2006 |
Vázquez-Mayagoitia A, Vargas R, Nichols JA, Fuentealba P, Garza J. Relationship between singlet-triplet excitation energies and the Kohn-Sham orbitals obtained with potentials that exhibit a wrong asymptotic behavior Chemical Physics Letters. 419: 207-212. DOI: 10.1016/J.Cplett.2005.11.075 |
0.535 |
|
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