Listar Artículos científicos por autor "Pan, Sudip"

Mostrando ítems 1-2 de 2

    • Article

      B3Al4+: A Three-Dimensional Molecular Reuleaux Triangle (2024) 

      Bai, Li-Xia; Orozco-Ic, Mesías; Zarate, Ximena; Sundholm, Dage; Pan, Sudip; Guo, Jin-Chang; Merino, Gabriel (MDPI, 2022)
      We systematically explore the potential energy surface of the B3Al4+ combination of atoms. The putative global minimum corresponds to a structure formed by an Al4 square facing a B3 triangle. Interestingly, the dynamical ...
    • Article

      Relative Populations and IR Spectra of Cu38 Cluster at Finite Temperature Based on DFT and Statistical Thermodynamics Calculations (2024) 

      Buelna-García, Carlos Emiliano; Castillo-Quevedo, Cesar; Quiroz-Castillo, Jesus Manuel; Paredes-Sotelo, Edgar; Cortez-Valadez, Manuel; Martin-del-Campo-Solis, Martha Fabiola; López-Luke, Tzarara; Utrilla-Vázquez, Marycarmen; Mendoza-Wilson, Ana Maria; Rodríguez-Kessler, Peter L.; ... (Frontiers Media S.A., 2022)
      The relative populations of Cu38 isomers depend to a great extent on the temperature. Density functional theory and nanothermodynamics can be combined to compute the geometrical optimization of isomers and their spectroscopic ...