Exploration of Free Energy Surface and Thermal Effects on Relative Population and Infrared Spectrum of the Be₆B₁₁⁻ Fluxional Cluster

by Carlos Emiliano Buelna-Garcia, José Luis Cabellos, Jesus Manuel Quiroz-Castillo, Gerardo Martinez-Guajardo, Cesar Castillo-Quevedo, Aned de-Leon-Flores, Gilberto Anzueto-Sanchez, Martha Fabiola Martin-del-Campo-Solis
Published 2020-12-01

Theoretical Prediction of Structures, Vibrational Circular Dichroism, and Infrared Spectra of Chiral Be₄B₈ Cluster at Different Temperatures

by Carlos Emiliano Buelna-García, Eduardo Robles-Chaparro, Tristan Parra-Arellano, Jesus Manuel Quiroz-Castillo, Teresa del-Castillo-Castro, Gerardo Martínez-Guajardo, Cesar Castillo-Quevedo, Aned de-León-Flores, Gilberto Anzueto-Sánchez, Martha Fabiola Martin-del-Campo-Solis, Ana Maria Mendoza-Wilson, Alejandro Vásquez-Espinal, Jose Luis Cabellos
Published 2021-06-01

Effects of Temperature on Enantiomerization Energy and Distribution of Isomers in the Chiral Cu₁₃ Cluster

by Cesar Castillo-Quevedo, Carlos Emiliano Buelna-Garcia, Edgar Paredes-Sotelo, Eduardo Robles-Chaparro, Edgar Zamora-Gonzalez, Martha Fabiola Martin-del-Campo-Solis, Jesus Manuel Quiroz-Castillo, Teresa del-Castillo-Castro, Gerardo Martínez-Guajardo, Aned de-Leon-Flores, Manuel Cortez-Valadez, Filiberto Ortiz-Chi, Tulio Gaxiola, Santos Jesus Castillo, Alejandro Vásquez-Espinal, Sudip Pan, Jose Luis Cabellos
Published 2021-09-01

Relative Populations and IR Spectra of Cu38 Cluster at Finite Temperature Based on DFT and Statistical Thermodynamics Calculations

by Carlos Emiliano Buelna-García, Carlos Emiliano Buelna-García, Cesar Castillo-Quevedo, Jesus Manuel Quiroz-Castillo, Edgar Paredes-Sotelo, Manuel Cortez-Valadez, Martha Fabiola Martin-del-Campo-Solis, Tzarara López-Luke, Marycarmen Utrilla-Vázquez, Ana Maria Mendoza-Wilson, Peter L. Rodríguez-Kessler, Alejandro Vazquez-Espinal, Sudip Pan, Aned de Leon-Flores, Jhonny Robert Mis-May, Adán R. Rodríguez-Domínguez, Gerardo Martínez-Guajardo, Jose Luis Cabellos
Published 2022-03-01