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Analyzing ZnO clusters through the density-functional theory.
J Mol Model. 2018 Jun 16;24(7):164. doi: 10.1007/s00894-018-3691-y.
J Mol Model. 2018.
PMID: 29909582
Implementation of the Molecular Electrostatic Potential over Graphics Processing Units.
Cruz JC, Hernández-Esparza R, Vázquez-Mayagoitia Á, Vargas R, Garza J.
Cruz JC, et al. Among authors: hernandez esparza r.
J Chem Inf Model. 2019 Jul 22;59(7):3120-3127. doi: 10.1021/acs.jcim.8b00951. Epub 2019 Jun 14.
J Chem Inf Model. 2019.
PMID: 31145605
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Grid-based algorithm to search critical points, in the electron density, accelerated by graphics processing units.
Hernández-Esparza R, Mejía-Chica SM, Zapata-Escobar AD, Guevara-García A, Martínez-Melchor A, Hernández-Pérez JM, Vargas R, Garza J.
Hernández-Esparza R, et al.
J Comput Chem. 2014 Dec 5;35(31):2272-8. doi: 10.1002/jcc.23752.
J Comput Chem. 2014.
PMID: 25345784
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Identification of the preferential CO and SO2 adsorption sites within NOTT-401.
Rivera-Almazo M, Díaz-Ramírez ML, Hernández-Esparza R, Vargas R, Martínez A, Martis V, Sáenz-Cavazos PA, Williams D, Lima E, Ibarra IA, Garza J.
Rivera-Almazo M, et al. Among authors: hernandez esparza r.
Phys Chem Chem Phys. 2021 Jan 21;23(2):1454-1463. doi: 10.1039/d0cp04668j.
Phys Chem Chem Phys. 2021.
PMID: 33399155
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IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files.
Verstraelen T, Adams W, Pujal L, Tehrani A, Kelly BD, Macaya L, Meng F, Richer M, Hernández-Esparza R, Yang XD, Chan M, Kim TD, Cools-Ceuppens M, Chuiko V, Vöhringer-Martinez E, Ayers PW, Heidar-Zadeh F.
Verstraelen T, et al. Among authors: hernandez esparza r.
J Comput Chem. 2021 Mar 5;42(6):458-464. doi: 10.1002/jcc.26468. Epub 2020 Dec 27.
J Comput Chem. 2021.
PMID: 33368350
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Grid: A Python library for molecular integration, interpolation, differentiation, and more.
Tehrani A, Yang XD, Martínez-González M, Pujal L, Hernández-Esparza R, Chan M, Vöhringer-Martinez E, Verstraelen T, Ayers PW, Heidar-Zadeh F.
Tehrani A, et al. Among authors: hernandez esparza r.
J Chem Phys. 2024 May 7;160(17):172503. doi: 10.1063/5.0202240.
J Chem Phys. 2024.
PMID: 38748031
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