Publications

Authors: Evert Jan Baerends, Nestor F. Aguirre, Nick D. Austin, Jochen Autschbach, F. Matthias Bickelhaupt, Rosa Bulo, Chiara Cappelli, Adri C. T. van Duin, Franco Egidi, Célia Fonseca Guerra, Arno Förster, Mirko Franchini, Theodorus P. M. Goumans, Thomas Heine, Matti Hellström, Christoph R. Jacob, Lasse Jensen, Mykhaylo Krykunov, Erik van Lenthe, Artur Michalak, Mariusz M. Mitoraj, Johannes Neugebauer, Valentin Paul Nicu, Pier Philipsen, Harry Ramanantoanina, Robert Rüger, Georg Schreckenbach, Mauro Stener, Marcel Swart, Jos M. Thijssen, Tomáš Trnka, Lucas Visscher, Alexei Yakovlev, Stan van Gisbergen

The Journal of Chemical Physics, 2025, 162, 16

DOI: 10.1063/5.0258496

Keywords: Computational chemistry, Machine learning, Method development, Spectroscopy

2024

Can Aromaticity Be Evaluated Using Atomic Partitions Based on the Hilbert‐Space?

Authors: Joan Grèbol‐Tomàs, Eduard Matito, Pedro Salvador

Chemistry – A European Journal, 2024, 30, 44

DOI: 10.1002/chem.202401282

Keywords: Aromaticity, Computational chemistry, Method development

Solvation Enthalpies and Free Energies for Organic Solvents through a Dense Neural Network: A Generalized-Born Approach

Authors: Sergei F. Vyboishchikov

Liquids, 2024, 4, 3, 525-538

DOI: 10.3390/liquids4030030

Keywords: Machine learning, Method development

APOST-3D: Chemical concepts from wavefunction analysis

Authors: P. Salvador, E. Ramos-Cordoba, M. Montilla, L. Pujal, M. Gimferrer

The Journal of Chemical Physics, 2024, 160, 17

DOI: 10.1063/5.0206187

Keywords: Chemical bonding, Computational chemistry, Method development, Real-space analysis

Spurious Oscillations Caused by Density Functional Approximations: Who is to Blame? Exchange or Correlation?

Authors: Sebastian P. Sitkiewicz, Rubén R. Ferradás, Eloy Ramos-Cordoba, Robert Zaleśny, Eduard Matito, Josep M. Luis

Journal of Chemical Theory and Computation, 2024, 20, 8, 3144-3153

DOI: 10.1021/acs.jctc.3c01339

Keywords: Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy

Aromaticity and Magnetic Behavior in Benzenoids: Unraveling Ring Current Combinations

Authors: Luis Leyva‐Parra, Ricardo Pino‐Rios, Diego Inostroza, Miquel Solà, Mercedes Alonso, William Tiznado

Chemistry – A European Journal, 2024, 30, 1

DOI: 10.1002/chem.202302415

Keywords: Aromaticity, Chemical bonding, Method development

2023

Effect of external electric fields in the charge transfer rates of donor–acceptor dyads: A straightforward computational evaluation

Authors: Pau Besalú-Sala, Alexander A. Voityuk, Josep M. Luis, Miquel Solà

The Journal of Chemical Physics, 2023, 158, 24

DOI: 10.1063/5.0148941

Keywords: Chemical bonding, Electron and energy transfer, Excited states, Method development, Photovoltaic materials

Merging the Energy Decomposition Analysis with the Interacting Quantum Atoms Approach

Authors: Martí Gimferrer, Sergi Danés, Diego M. Andrada, Pedro Salvador

Journal of Chemical Theory and Computation, 2023, 19, 12, 3469-3485

DOI: 10.1021/acs.jctc.3c00143

Keywords: Chemical bonding, Method development, Real-space analysis

AlphaFold2 and Deep Learning for Elucidating Enzyme Conformational Flexibility and Its Application for Design

Authors: Guillem Casadevall, Cristina Duran, Sílvia Osuna

JACS Au, 2023, 3, 6, 1554-1562

DOI: 10.1021/jacsau.3c00188

Keywords: Biocatalysis, Biomolecules and biomaterials, Enzyme design, Method development

Exact decompositions of the total KS-DFT exchange–correlation energy into one- and two-center terms

Authors: Martí Gimferrer, Pedro Salvador

The Journal of Chemical Physics, 2023, 158, 23

DOI: 10.1063/5.0142778

Keywords: Chemical bonding, Method development, Real-space analysis

Cost-Effective Simulations of Vibrationally-Resolved Absorption Spectra of Fluorophores with Machine-Learning-Based Inhomogeneous Broadening

Authors: Elizaveta F. Petrusevich, Manon H. E. Bousquet, Borys Ośmiałowski, Denis Jacquemin, Josep M. Luis, Robert Zaleśny

Journal of Chemical Theory and Computation, 2023, 19, 8, 2304-2315

DOI: 10.1021/acs.jctc.2c01285

Keywords: Computational chemistry, Excited states, Machine learning, Method development, Spectroscopy

Force Decomposition Analysis: A Method to Decompose Intermolecular Forces into Physically Relevant Component Contributions

Authors: Abdulrahman Aldossary, Martí Gimferrer, Yuezhi Mao, Hongxia Hao, Akshaya K. Das, Pedro Salvador, Teresa Head-Gordon, Martin Head-Gordon

The Journal of Physical Chemistry A, 2023, 127, 7, 1760-1774

DOI: 10.1021/acs.jpca.2c08061

Keywords: Chemical bonding, Method development