Results: 4
Pedro Salvador, E. Ramos-Cordoba, M. Montilla, L. Pujal, M. Gimferrer
APOST-3D: Chemical concepts from wavefunction analysis
[], 2024, 160, ASAP-
DOI: 10.1063/5.0206187Keywords: Chemical bonding, Computational chemistry, Method development, Real-space analysis
Luis Leyva-Parra, Ricardo Pino-Rios, Diego Inostroza, Miquel Solà, Mercedes Alonso, William Tiznado
Aromaticity and Magnetic Behavior in Benzenoids: Unraveling Ring Current Combinations
Chemistry A European J, 2024, [], ASAP-
DOI: 10.1002/chem.202302415Keywords: Aromaticity, Chemical bonding, Method development
Joan Grèbol-Tomàs, Eduard Matito, Pedro Salvador
Can Aromaticity be Evaluated Using Atomic Partitions based on the Hilbert‐space?
Chemistry A European J, 2024, [], ASAP-
DOI: 10.1002/chem.202401282Keywords: Aromaticity, Computational chemistry, Method development
Sebastian P. Sitkiewicz, RubénR. Ferradás, Eloy Ramos-Cordoba, Robert Zaleśny, Eduard Matito, Josep M. Luis
Spurious Oscillations Caused by Density Functional Approximations: Who is to Blame? Exchange or Correlation?
J. Chem. Theory Comput., 2024, 20, 3144-3153
DOI: 10.1021/acs.jctc.3c01339Keywords: Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy