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Data in Brief|April 14, 2021
Electronic structure data at ground and excited state of the structural and opto-electronic properties of organic photovoltaic materialsCornelio Delesma, Carlos Amador-Bedolla, Miguel Robles, et al.
Physical Chemistry Chemical Physics : PCCP|July 29, 2021
Charge-transfer electronic states in organic solar cells: a TDDFT studyAndres F Marmolejo-Valencia, Zaahel Mata-Pinzón, Carlos Amador-Bedolla
Physical Chemistry Chemical Physics : PCCP|September 10, 2019
Atomistic simulations of bulk heterojunctions to evaluate the structural and packing properties of new predicted donors in OPVsAndrés F Marmolejo-Valencia, Zaahel Mata-Pinzón, Laura Dominguez, et al.
ACS Omega|August 29, 2019
Reassessment of the Four-Point Approach to the Electron-Transfer Marcus-Hush TheoryOmar López-Estrada, Humberto G Laguna, Cihuapilli Barrueta-Flores, et al.
Journal of Chemical Information and Modeling|May 19, 2026
Fast Fourier Transform Enables Automated Parametrization of Complex Dihedral Potentials in All-Atom and Coarse-Grained Force FieldsHumberto T Flores-Trujillo, Guillermo L Rodríguez-Segura, Carlos Amador-Bedolla, et al.
The Journal of Physical Chemistry. A|January 31, 2008
Accelerating resolution-of-the-identity second-order Møller-Plesset quantum chemistry calculations with graphical processing unitsLeslie Vogt, Roberto Olivares-Amaya, Sean Kermes, et al.
The Journal of Chemical Physics|June 8, 2007
Reagents for electrophilic amination: a quantum Monte Carlo studyCarlos Amador-Bedolla, Romelia Salomón-Ferrer, William A Lester, et al.
Journal of Molecular Modeling|April 5, 2019
Parameterization of prototype organic small molecules suitable for OPVs and molecular dynamics simulations: the BTT and BPT casesKarl M García-Ruiz, Andrés F Marmolejo-Valencia, Augusto González-Navejas, et al.
ACS Omega|September 18, 2023
Benzidine Derivatives as Electroactive Materials for Aqueous Organic Redox Flow BatteriesMartha M Flores-Leonar, Gloria Acosta-Tejada, Humberto G Laguna, et al.
Physical Chemistry Chemical Physics : PCCP|July 9, 2019
Theoretical exploration of 2,2'-bipyridines as electro-active compounds in flow batteriesMariano Sánchez-Castellanos, Martha M Flores-Leonar, Zaahel Mata-Pinzón, et al.
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