Directorio

Martínez-González, E.*, Amador-Bedolla, C. & Ugalde-Saldivar, V. M.* (2022). Reversible Redox Chemistry in a Phenoxazine-Based Organic Compound: A Two-Electron Storage Negolyte for Alkaline Flow Batteries. ACS Applied Energy Materials, 5(12), 14748-14759. (IF 6.959)
DOI:10.1021/acsaem.2c02114

Delesma, C., Amador-Bedolla, C., Robles, M., & Muñiz, J.* (2022). Electronic transport in organic photovoltaic materials subjected to dark and light irradiation conditions: A first principles study. Journal of Photochemistry and Photobiology A: Chemistry, 433, 114182. (IF 5.141)
DOI:10.1016/j.jphotochem.2022.114182

Landgrave-Barbosa, F., Marmolejo-Valencia, A. F., Baray-Calderón, A., Hu, H., Aguilar-Cordero, J. C., Amador-Bedolla, C.*, & Ugalde-Saldivar, V. M.* (2022). Impact of thickness of spin-coated P3HT thin films, over their optical and electronic properties. Journal of Solid State Electrochemistry, 26(3), 649-661.
DOI:10.1007/s10008-021-05078-7

Marmolejo-Valencia, A. F., Mata-Pinzón, Z., Amador-Bedolla, C. (2021). Charge-transfer electronic states in organic solar cells: a TDDFT study. Physical Chemistry Chemical Physics, 23(31), 16806-16815.
DOI:10.1039/d1cp00723h

Martínez-González, E., Flores-Leonar, M. M., Amador-Bedolla, C., & Ugalde-Saldívar, V. M.* (2021). Concentration Effects on the First Reduction Process of Methyl Viologens and Diquat Redox Flow Battery Electrolytes. ACS Applied Energy Materials, 4(7), 6624–6634.
DOI:10.1021/acsaem.1c00685

Flores-Leonar, M. M., Azpilcueta, C. R., Amador-Bedolla, C., & Rozenel, S. S.* (2021). Isomerization reactions with [Ru(Bpy)₃]²⁺ photocatalyst. A DFT study of the factors influencing the energy transfer mechanism supported by experimental data. Journal of Photochemistry and Photobiology A: Chemistry, 414, 113224.
DOI:10.1016/j.jphotochem.2021.113224

Piña-López, I., García-Ruiz, K. M., Barrueta-Flores, C., & Amador-Bedolla, C. (2021). Theoretical study of the open circuit voltage decay on Organic Photovoltaic (OPV) solar cells based on space radiation ionizing damage. Journal of Physics: Conference Series, 1723(1), 012017.
DOI:10.1088/1742-6596/1723/1/012017

Sánchez, F., Amador-Bedolla, C., Sánchez, V., & Wang, C. (2021). Exciton dissociation in correlated molecular photocells. Journal of Physics and Chemistry of Solids, 152,109966. (IF 3.442)
DOI:10.1016/j.jpcs.2021.109966

Delesma, C., Amador-Bedolla, C., Robles, M., & Muñiz, J. (2021). Photoisomerization and its effect in the opto-electronic properties of organic photovoltaic materials: A quantum chemistry study. Journal of Photochemistry and Photobiology A: Chemistry, 409, 113155. (IF 3.306)
DOI:10.1016/j.jphotochem.2021.113155

Herrera, L. A.*, Hidalgo-Miranda, A.*, Reynoso-Noverón, N., Meneses-García, A. A., Mendoza-Vargas, A., Reyes-Grajeda, J. P., Vadillo-Ortega, F., Cedro-Tanda, A., Peñaloza, F., Frías-Jimenez, E., Arriaga-Canon, C., Ruiz, R., Angulo, O., López-Villaseñor, I., Amador-Bedolla, C., Vilar-Compte, D., Cornejo, P., Cisneros-Villanueva, M., Hurtado-Cordova, E., Cendejas-Orozco, M., Hernández-Morales, J. S., Moreno, B., Hernández-Cruz, I. A., Herrera, C. A., García, F., González-Woge, M. A., Munguía-Garza, P., Luna-Maldonado, F., Sánchez-Vizcarra, A., Osnaya, V. G., Medina-Molotla, N., Alfaro-Mora, Y., Cáceres-Gutiérrez, R. E., Tolentino-García, L., Rosas-Escobar, P., Román-González, S. A., Escobar-Arrazola, M. A., Canseco-Méndez, J. C., Ortiz-Soriano, D. R., Domínguez-Ortiz, J., González-Barrera, A. D., Aparicio-Bautista, D. I., Cruz-Rangel, A., Alarcón-Zendejas, A. P., Contreras-Espinosa, L., González, R., Guerra-Calderas, L., Meraz-Rodríguez, M. A., Montalvo-Casimiro, M., Montiel-Manríquez, R., Torres-Arciga, K., Venegas, D., Juárez-González, V., Guajardo-Barreto, X., Monroy-Martínez, V., Guillén, D., Fernández, J., Herrera J., León-Rodriguez, R., Canela-Pérez, I., Ruíz-Ordaz, B. H., Valdez-Vazquez, R., Bertin-Montoya, J., Niembro-Ortega, M., Villegas-Acosta, L., López-Castillo, D., Soriano-Ríos, A., Gastelum-Ramos, M., Zamora-Barandas, T., Morales-Baez, J., García-Rodríguez, M., García-Martínez, M., Nieto-Patlán, E., Quirasco-Baruch, M., López-Martínez, I., Ramírez-Gonzalez, E., Olivera-Díaz, H., & Escobar-Escamilla, N. (2021). Saliva is a reliable and accessible source for the detection of SARS-CoV-2. International Journal of Infectious Diseases, 105, 83-90.
DOI:10.1016/j.ijid.2021.02.009

Delesma, C., Amador-Bedolla, C., Robles, M., & Muñiz, J.* (2021). Electronic structure data at ground and excited state of the structural and opto-electronic properties of organic photovoltaic materials. Data in Brief, 35, 106952.
DOI:10.1016/j.dib.2021.106952

González-Antonio, O., Yépez, R., Vázquez-Alvarado, M. M., Flores-Pérez, B., Farfán, N., Amador-Bedolla, C., Romero-Ávila, M., & Santillan, R. (2020). Assessing electronic properties of desymmetrized heterocyclic patterns: towards tuning small molecules for photovoltaic applications. MRS Advances, 5(61), 3171-3184.
DOI:10.1557/adv.2020.434

Martínez-González, E., Laguna, H. G., Sánchez-Castellanos, M., Rozenel, S. S., Ugalde-Saldivar, V. M., & Amador-Bedolla, C. (2020). Kinetic Properties of Aqueous Organic Redox Flow Battery Anolytes Using the Marcus–Hush Theory. ACS Applied Energy Materials, 3(9), 8833-8841. (IF 4.473)
DOI:10.1021/acsaem.0c01336

Flores-Leonar, M. M., Mejía-Mendoza, L. M., Aguilar-Granda, A., Sanchez-Lengeling, B., Tribukait, H., Amador-Bedolla, C., & Aspuru-Guzik, A. (2020). Materials Acceleration Platforms: on the way to autonomous experimentation. Current Opinion in Green and Sustainable Chemistry, 25, 100370. (IF 5.165)
DOI:10.1016/j.cogsc.2020.100370

Sifuentes-Vázquez, L. D., Martínez-González, E., Toscano, R. A., Gaviño, R., Cárdenas, J., Rius-Alonso, C. A., Amador-Bedolla, C., García de la Mora, G. A., & Ugalde-Saldivar, V. M. (2020). Experimental and Theoretical Exploration of Aryl Substituent Effects on the Electronic Properties of Asymmetric 4,7-Di(thiophene-2-yl)-benzo[c][2,1,5]thiadiazole Compounds. Polycyclic Aromatic Compounds, 42(3), 711-726. (IF 1.237)
DOI:10.1080/10406638.2020.1749858

Sánchez, F., Amador-Bedolla, C., Sánchez, V., & Wang, C. (2020). On the role of driving force in molecular photocells. Physica B: Condensed Matter, 583, 412052. (IF 1.874)
DOI:10.1016/j.physb.2020.412052

Marmolejo-Valencia, A. F., Mata-Pinzón, Z., Dominguez, L., & Amador-Bedolla, C. (2019). Atomistic simulations of bulk heterojunctions to evaluate the structural and packing properties of new predicted donors in OPVs. Physical Chemistry Chemical Physics : PCCP, 21(36), 20315-20326.
DOI:10.1039/c9cp04041b

Sánchez, F., Amador-Bedolla, C., Sánchez, V., & Wang, C. (2019). Quasiperiodic branches in the thermoelectricity of nanowires. Journal of Electronic Materials, 48(8), 5099-5110.
DOI:10.1007/s11664-019-07298-0

Laguna, H. G., & Amador-Bedolla, C. (2019). Density (de)localization and statistical correlation in the van der waals interactions and the chemical bond between two hydrogens. Physica A: Statistical Mechanics and its Applications, 527, 121324.
DOI:10.1016/j.physa.2019.121324

García-Ruiz, K. M., Marmolejo-Valencia, A. F., González-Navejas, A., Dominguez, L., & Amador-Bedolla, C. (2019). Parameterization of prototype organic small molecules suitable for OPVs and molecular dynamics simulations: The BTT and BPT cases. Journal of Molecular Modeling, 25(5).
DOI:10.1007/s00894-019-3984-9

Sánchez-Castellanos, M., Flores-Leonar, M. M., Mata-Pinzón, Z., Laguna, H. G., Garciá-Ruiz, K. M., Rozenel, S. S., Ugalde-Saldívar, V. M., Moreno-Esparza, R., Pijpers, J. J. H., & Amador-Bedolla, C. (2019). Theoretical exploration of 2,2′-bipyridines as electro-active compounds in flow batteries. Physical Chemistry Chemical Physics, 21(28), 15823-15832.
DOI:10.1039/c9cp03176f

Rozenel, S. S., Azpilcueta, C. R., Flores-Leonar, M. M., Rebolledo-Chávez, J. P. F., Ortiz-Frade, L., Amador-Bedolla, C., & Martin, E. (2018). Ruthenium tris bipyridine derivatives and their photocatalytic activity in [4 + 2] cycloadditions. an experimental and DFT study. Catalysis Today, 310, 2-10.
DOI:10.1016/j.cattod.2017.05.021

Zerón, P., Carmona-Espíndola, J., Flores-Leonar, M. M., Gázquez, J. L., González, I., Amador-Bedolla, C., & Ugalde-Saldívar, V. M. (2018). A synergetic experimental and computational approach towards a better comprehension of redox reactions of N3 dye [cis-bis(isothiocyanato)-ruthenium(II)-bis(2, 2’-bipyridine-4,4’-dicarboxylic acid] in solution. ChemistrySelect, 3(26), 7541-7547.
DOI:10.1002/slct.201800716

Guillén-López, A., Delesma, C., Amador-Bedolla, C., Robles, M., & Muñiz, J. (2018). Electronic structure and nonlinear optical properties of organic photovoltaic systems with potential applications on solar cell devices: A DFT approach. Theoretical Chemistry Accounts, 137(6).
DOI:10.1007/s00214-018-2267-3

Tabor, D. P., Roch, L. M., Saikin, S. K., Kreisbeck, C., Sheberla, D., Montoya, J. H., Dwaraknath, S., Aykol, M., Ortiz, C., Tribukait, H., Amador-Bedolla, C., Brabec, C. J., Maruyama, B., Persson, K. A., & Aspuru-Guzik, A. (2018). Accelerating the discovery of materials for clean energy in the era of smart automation. Nature Reviews Materials, 3(5), 5-20.
DOI:10.1038/s41578-018-0005-z

López-Estrada, O., Laguna, H. G., Barrueta-Flores, C., & Amador-Bedolla, C. (2018). Reassessment of the four-point approach to the electron-transfer marcus-hush theory. ACS Omega, 3(2), 2130-2140.
DOI:10.1021/acsomega.7b01425

Amador-Bedolla, C. (2017). Energía, el problema central de la humanidad en el siglo XXI. Universidad Nacional Autónoma de México. Dirección General de Divulgación de la Ciencia.
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Martínez-Martínez, L. A., & Amador-Bedolla, C. (2017). GPU algorithm for the scaled opposite-spin (SOS) MP2 energy evaluation. Journal of the Mexican Chemical Society, 61(1), 60-66.
DOI:10.29356/jmcs.v61i1.129

Flores-Leonar, M. M., Moreno-Esparza, R., Ugalde-Saldívar, V. M., & Amador-Bedolla, C. (2017). Correlating properties in iron(III) complexes: A DFT description of structure, redox potential and spin crossover phenomena. ChemistrySelect, 2(17), 4717-4724.
DOI:10.1002/slct.201700547

Flores-Leonar, M. M., Moreno-Esparza, R., Ugalde-Saldívar, V. M., & Amador-Bedolla, C. (2017). Further insights in DFT calculations of redox potential for iron complexes: The ferrocenium/ferrocene system. Computational and Theoretical Chemistry, 1099, 167-173.
DOI:10.1016/j.comptc.2016.11.023