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2025

Rationalizing Spin-Crossover Properties of Substituted Fe (II) Complexes

Authors: Gerard Comas-Vilà, Pedro Salvador

Inorganic Chemistry, 2025, 64, 30, 15437-15447

DOI: 10.1021/acs.inorgchem.5c01523

Keywords: Chemical bonding, Computational chemistry, Ligand design, Real-space analysis, Spectroscopy

Effective Oxidation State Analysis for Solids

Authors: Gerard Comas-Vilà, Leila Pujal, Alberto Otero-de-la-Roza, Davide Tiana, Julia Contreras-Garcia, Pedro Salvador

Journal of Chemical Theory and Computation, 2025, 21, 14, 7075-7086

DOI: 10.1021/acs.jctc.5c00482

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

Hexaphenyl-1,2-Diphosphonium Dication [Ph3P–PPh3]2+: Superacid, Superoxidant, or Super Reagent?

Authors: Fabian Dankert, Simon P. Muhm, Chandan Nandi, Sergi Danés, Sneha Mullassery, Petra Herbeck-Engel, Bernd Morgenstern, Robert Weiss, Pedro Salvador, Dominik Munz

Journal of the American Chemical Society, 2025, 147, 18, 15369-15376

DOI: 10.1021/jacs.5c01271

Keywords: Chemical bonding, Joint Exp-Comp, Real-space analysis

Capturing electronic substituent effect with effective atomic orbitals

Authors: Gerard Comas-Vilà, Pedro Salvador

Physical Chemistry Chemical Physics, 2025, 27, 20, 10482-10491

DOI: 10.1039/d5cp01299f

Keywords: Chemical bonding, Computational chemistry, Ligand design, Real-space analysis

2024

Quantification of the Donor‐Acceptor Character of Ligands by the Effective Fragment Orbitals

Authors: Gerard Comas‐Vilà, Pedro Salvador

ChemPhysChem, 2024, 25, 18

DOI: 10.1002/cphc.202400582

Keywords: Chemical bonding, Ligand design, Real-space analysis

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

Mechanism of Dinitrogen Photoactivation by P2PPhFe Complexes: Thermodynamic and Kinetic Computational Studies

Authors: Camilo Prada, Eugenia Dzib, Francisco Núñez-Zarur, Pedro Salvador, Gabriel Merino, Carmen J. Calzado, Jhon Zapata-Rivera

Inorganic Chemistry, 2024, 63, 44, 21364-21374

DOI: 10.1021/acs.inorgchem.4c04006

Keywords: Chemical bonding, Reaction mechanisms, Real-space analysis

2023

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

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

Does Serial Femtosecond Crystallography Depict State-Specific Catalytic Intermediates of the Oxygen-Evolving Complex?

Authors: Maria Drosou, Gerard Comas-Vilà, Frank Neese, Pedro Salvador, Dimitrios A. Pantazis

Journal of the American Chemical Society, 2023, 145, 19, 10604-10621

DOI: 10.1021/jacs.3c00489

Keywords: Chemical bonding, High-valent metal complexes, Real-space analysis, Spectroscopy

Cage‐size effects on the encapsulation of P2 by fullerenes

Authors: Enric Sabater, Miquel Solà, Pedro Salvador, Diego M. Andrada

Journal of Computational Chemistry, 2023, 44, 3, 268-277

DOI: 10.1002/jcc.26884

Keywords: Chemical bonding, Confined space, Density Functional Theory, Endohedral fullerenes, Real-space analysis

Reply to the ‘Comment on “The oxidation state in low-valent beryllium and magnesium compounds”’ by S. Pan and G. Frenking,Chem. Sci., 2022,13, DOI: 10.1039/D2SC04231B

Authors: Martí Gimferrer, Sergi Danés, Eva Vos, Cem B. Yildiz, Inés Corral, Anukul Jana, Pedro Salvador, Diego M. Andrada

Chemical Science, 2023, 14, 2, 384-392

DOI: 10.1039/d2sc05769g

Keywords: Chemical bonding, Electron delocalization, Real-space analysis

2022

Mechanistic Insights into the Oxidative and Reductive Quenching Cycles of Transition Metal Photoredox Catalysts through Effective Oxidation State Analysis

Authors: Edinson Medina, Christian Sandoval-Pauker, Pedro Salvador, Balazs Pinter

Inorganic Chemistry, 2022, 61, 47, 18923-18933

DOI: 10.1021/acs.inorgchem.2c02945

Keywords: Chemical bonding, Excited states, Real-space analysis

Oxidation State Localized Orbitals: A Method for Assigning Oxidation States Using Optimally Fragment-Localized Orbitals and a Fragment Orbital Localization Index

Authors: Martí Gimferrer, Abdulrahman Aldossary, Pedro Salvador, Martin Head-Gordon

Journal of Chemical Theory and Computation, 2022, 18, 1, 309-322

DOI: 10.1021/acs.jctc.1c01011

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

The oxidation state in low-valent beryllium and magnesium compounds

Authors: Martí Gimferrer, Sergi Danés, Eva Vos, Cem B. Yildiz, Inés Corral, Anukul Jana, Pedro Salvador, Diego M. Andrada

Chemical Science, 2022, 13, 22, 6583-6591

DOI: 10.1039/d2sc01401g

Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory, Real-space analysis

2021

How Many Electrons Does a Molecular Electride Hold?

Authors: Sebastian P. Sitkiewicz, Eloy Ramos-Cordoba, Josep M. Luis, Eduard Matito

The Journal of Physical Chemistry A, 2021, 125, 22, 4819-4835

DOI: 10.1021/acs.jpca.1c02760

Keywords: Ab initio theory, Chemical bonding, Density Functional Theory, Nonlinear optical properties, Real-space analysis

Origin-Independent Decomposition of the Static Polarizability

Authors: Marc Montilla, Josep M. Luis, Pedro Salvador

Journal of Chemical Theory and Computation, 2021, 17, 2, 1098-1105

DOI: 10.1021/acs.jctc.0c00926

Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Real-space analysis

Unveiling the Electronic Structure of the Bi(+1)/Bi(+3) Redox Couple on NCN and NNN Pincer Complexes

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

Inorganic Chemistry, 2021, 60, 23, 17657-17668

DOI: 10.1021/acs.inorgchem.1c02252

Keywords: Chemical bonding, Electron delocalization, Predictive Chemistry, Real-space analysis

Beyond the Classical Electron‐Sharing and Dative Bond Picture: Case of the Spin‐Polarized Bond

Authors: Pedro Salvador, Eva Vos, Inés Corral, Diego M. Andrada

Angewandte Chemie International Edition, 2021, 60, 3, 1498-1502

DOI: 10.1002/anie.202010948

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

2020

Not Guilty on Every Count: The “Non‐Innocent” Nitrosyl Ligand in the Framework of IUPAC′s Oxidation‐State Formalism

Authors: Torsten Ampßler, Georg Monsch, Jens Popp, Tobias Riggenmann, Pedro Salvador, Daniel Schröder, Peter Klüfers

Angewandte Chemie International Edition, 2020, 59, 30, 12381-12386

DOI: 10.1002/anie.202003122

Keywords: Chemical bonding, Computational chemistry, Real-space analysis, Spectroscopy

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