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Results: 7

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, 30, e202302415
DOI: 10.1002/chem.202302415
OpenAccess: –
Keywords: 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, 30, e202401282
DOI: 10.1002/chem.202401282
OpenAccess: Link
Keywords: Aromaticity, Computational chemistry, Method development

Marcel Swart, Marc Reimann
A benchmark study of dioxygen complexes based on coupled cluster and density functional theory
ChemRxiv, 2024, [], []
DOI: 10.26434/chemrxiv-2023-56kdv-v2
OpenAccess: Link
Keywords: Computational chemistry, Method development, Oxidation, Spectroscopy

Pedro Salvador, E. Ramos-Cordoba, M. Montilla, L. Pujal, M. Gimferrer
APOST-3D: Chemical concepts from wavefunction analysis
J. Chem. Phys., 2024, 160, 172502
DOI: 10.1063/5.0206187
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Method development, Real-space analysis

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.3c01339
OpenAccess: Link
Keywords: Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy

Sergei F. Vyboishchikov
Solvation Enthalpies and Free Energies for Organic Solvents through a Dense Neural Network: A Generalized-Born Approach
Liquids, 2024, 4, 525-538
DOI: 10.3390/liquids4030030
OpenAccess: Link
Keywords: Machine learning, Method development

Marcel Swart, Marc Reimann
A benchmark study of dioxygen complexes based on coupled cluster and density functional theory
SciPost Chem., 2024, 3, ASAP-
DOI: 10.21468/SciPostChem.3.1.001
OpenAccess: Link
Keywords: Computational chemistry, Method development, Predictive Chemistry, Spectroscopy

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