Results: 81
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
JesusVicente de Julián-Ortiz, Emili Besalú
Application of SSIR Method for the Design of Fungicides
Applied Sciences, 2023, 13, 1122-
DOI: 10.3390/app13021122Keywords: Computational chemistry, Method development, Predictive Chemistry
Sethuraman Muthuramalingam, Marappan Velusamy, Swati Singh Rajput, Mehboob Alam, Ramasamy Mayilmurugan
Nickel(II) Complexes of Tripodal Ligands as Catalysts for Fixation of Atmospheric CO2 as Organic Carbonates
Chemistry, An Asian Journal, 2023, 18, e202201204
DOI: 10.1002/asia.202201204Keywords: Catalysis, Method development, Reaction mechanisms, Spectroscopy, Sustainable Catalysis
Sergei F. Vyboishchikov
A quick solvation energy estimator based on electronegativity equalization
J Comput Chem, 2023, 44, 307-318
DOI: 10.1002/jcc.26894Keywords: Computational chemistry, Method development
Sergei F. Vyboishchikov
Dense Neural Network for Calculating Solvation Free Energies from Electronegativity-Equalization Atomic Charges
J. Chem. Inf. Model., 2023, 63, 6283-6292
DOI: 10.1021/acs.jcim.3c00922Keywords: Machine learning, Method development
Martí Gimferrer, Pedro Salvador
Exact decompositions of the total KS-DFT exchange–correlation energy into one- and two-center terms
J. Chem. Phys, 2023, 158, 234105
DOI: 10.1063/5.0142778Keywords: Chemical bonding, Method development, Real-space analysis
Pau Besalú-Sala, Alexander A. Voityuk, Josep M. Luis, Miquel Solà
Effect of external electric fields in the charge transfer rates of donor–acceptor dyads: A straightforward computational evaluation
J. Chem. Phys, 2023, 158, 244111
DOI: 10.1063/5.0148941Keywords: Chemical bonding, Electron and energy transfer, Excited states, Method development, Photovoltaic materials