| Structure and energetics of polyhydroxylated carbon fullerenes JG Rodríguez-Zavala, RA Guirado-López Physical Review B 69 (7), 075411, 2004 | 48 | 2004 |
| Stability of Highly OH-Covered C60 Fullerenes: Role of Coadsorbed O Impurities and of the Charge State of the Cage in the Formation of Carbon-Opened … JG Rodriguez-Zavala, RA Guirado-Lopez The Journal of Physical Chemistry A 110 (30), 9459-9468, 2006 | 42 | 2006 |
| Molecular films based on polythiophene and fullerol: theoretical and experimental studies ME Rincón, RA Guirado-López, JG Rodríguez-Zavala, ... Solar energy materials and solar cells 87 (1-4), 33-47, 2005 | 24 | 2005 |
| Theoretical study on the sequential hydroxylation of C82 fullerene based on Fukui function JG Rodríguez-Zavala, FJ Tenorio, C Samaniego, CI Méndez-Barrientos, ... Molecular Physics 109 (14), 1771-1783, 2011 | 21 | 2011 |
| Modifying the endohedral La-ion location in both neutral and positively charged polyhydroxylated metallofullerenes JG Rodríguez-Zavala, I Padilla-Osuna, RA Guirado-López Physical Review B—Condensed Matter and Materials Physics 78 (15), 155426, 2008 | 19 | 2008 |
| Local reactivity through fukui function on endohedral mono-metallofullerenes JG Rodríguez-Zavala Physica E: Low-Dimensional Systems and Nanostructures 105, 186-195, 2019 | 11 | 2019 |
| Conformational analysis on protonation and deprotonation of calmagite in protic solvents and its reactivity through Fukui function ZN Cisneros-García, PG Nieto-Delgado, JG Rodríguez-Zavala Dyes and Pigments 121, 188-198, 2015 | 11 | 2015 |
| 13C NMR and Fukui function analysis on C82 hydroxylated fullerene through density functional theory CI Méndez-Barrientos, R Flores-Moreno, J Muñoz-Maciel, ... Molecular Physics 112 (15), 1987-1999, 2014 | 11 | 2014 |
| Molecular structure and electron accepting-donating capacity of hydroxylated La@ C82 endohedral metallofullerene ZN Cisneros-García, JG Rodríguez-Zavala Chemical Physics 523, 114-123, 2019 | 9 | 2019 |
| Improvement of photovoltaic-related parameters through bromination and the role of chlorine, bromine, iodine, and dehalogenation in the fluorinated Y6 small molecule A Romo-Gutiérrez, ZN Cisneros-García, JG Rodríguez-Zavala Molecular physics 120 (23), e2135466, 2022 | 8 | 2022 |
| Auxiliary density perturbation theory for restricted open-shell systems G Guzmán-Ramírez, FJ Tenorio, JG Rodríguez-Zavala, R Flores-Moreno Journal of the Mexican Chemical Society 56 (3), 325-330, 2012 | 8 | 2012 |
| DFT study of antioxidant molecules from traditional Japanese and Chinese teas: comparing allylic and phenolic antiradical activity DA Hernandez, JG Rodriguez-Zavala, FJ Tenorio Structural Chemistry 31 (1), 359-369, 2020 | 7 | 2020 |
| Hydration behaviour of polyhydroxylated fullerenes JG Rodríguez-Zavala, RE Barajas-Barraza, I Padilla-Osuna, ... Journal of Physics B: Atomic, Molecular and Optical Physics 44 (20), 205104, 2011 | 6 | 2011 |
| Impact of the endohedral and exohedral functionalization of C80-Ih fullerene on its antiradical (antioxidant and antireductant) character CI Méndez-Barrientos, ZN Cisneros-García, JG Rodríguez-Zavala Chemical Physics 544, 111122, 2021 | 4 | 2021 |
| Electronic structure of hydroxylated La@C82 endohedral metallofullerene: implications on photovoltaic cells ZN Cisneros-García, DA Hernández, FJ Tenorio, JG Rodríguez-Zavala Molecular Physics 118 (14), e1705411, 2020 | 4 | 2020 |
| The role of tagging atoms on the thermal stability and vibrational behavior of Nb9 clusters DC Navarro-Ibarra, JG Rodriguez-Zavala, RA Guirado-Lopez Journal of Physics and Chemistry of Solids 163, 110582, 2022 | 3 | 2022 |
| Phase recovery from interferograms under high amplitude vibrations J Muñoz-Maciel, FJ Casillas-Rodríguez, FG Peña-Lecona, ... Optics Express 22 (25), 31387-31395, 2014 | 3 | 2014 |
| Ab Initio Study of 2H Nuclear Quadrupole Coupling Constants in Deuterated Crystalline Oxalic Acid Dehydrated Polymorphs C Samaniego, JG Rodríguez-Zavala, FJ Tenorio, R Flores-Moreno Molecular Crystals and Liquid Crystals 575 (1), 188-201, 2013 | 3 | 2013 |
| Evaluating the impact of structural and rotational isomerization, as well as halogenation, on Y18 and Y18-ID small molecule acceptors: A DFT and TD-DFT study ZN Cisneros-García, RA Guirado-López, JG Rodríguez-Zavala, ... Computational and Theoretical Chemistry 1236, 114581, 2024 | 2 | 2024 |
| Enhancing photovoltaic performance: Exploring quinoxaline donors in conjunction with Y6 and BTP-4Br small molecule acceptors via DFT calculations A Romo-Gutiérrez, ZN Cisneros-García, JG Rodríguez-Zavala Materials Today Communications 37, 107382, 2023 | 2 | 2023 |
