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Publications
Results: 18
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
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
Vladimir Motornov, Martin Procházka, Nora Alpuente, Pedro Salvador, Petr Slavíček, Blanka Klepetářová, Xavi Ribas, Petr Beier
Introducing Weakly Ligated Tris(trifluoromethyl)copper(III)
ChemistryEurope, 2024, 2, ASAP-
DOI: 10.1002/ceur.202400004Keywords: Computational chemistry, Homogeneous catalysis, Organometallics
Ignacio Sancho, Marta Navarro, Marc Montilla, Pedro Salvador, Cristina Santamaría, Josep M. Luis, Alberto Hernán-Gómez
Ti(III) Catalysts for CO2 /Epoxide Copolymerization at Unusual Ambient Pressure Conditions
Inorg. Chem., 2023, 62, 14873-14887
DOI: 10.1021/acs.inorgchem.3c01249Keywords: Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Reaction mechanisms
Martí Gimferrer, Sergi Danés, Eva Vos, CemB. Yildiz, Inés Corral, Anukul Jana, Pedro Salvador, DiegoM. Andrada
The oxidation state in low-valent beryllium and magnesium compounds
Chem. Sci., 2022, 13, 6583-6591
DOI: 10.1039/D2SC01401GKeywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory, Real-space analysis
Martí Gimferrer, Abdulrahman Aldossary, Pedro Salvador, Martin Head-Gordon
Oxidation State Localized Orbitals: A Method for Assigning Oxidation States Using Optimally Fragment-Localized Orbitals and a Fragment Orbital Localization Index
J. Chem. Theory Comput., 2022, 18, 309-322
DOI: 10.1021/acs.jctc.1c01011Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Method development, Real-space analysis
Pedro Salvador, Eva Vos, Inés Corral, Diego M. Andrada
Beyond the Classical Electron‐Sharing and Dative Bond Picture: The Case of Spin‐Polarized Bond
Angew. Chem. Int. Ed., 2021, 60, 1498-1502
DOI: 10.1002/anie.202010948Keywords: Chemical bonding, Computational chemistry, Real-space analysis
Jens Popp, Tobias Riggenmann, Daniel Schröder, Torsten Ampßler, Pedro Salvador, Peter Klüfers
Bent and Linear {CoNO}8 Entities: Structure and Bonding in a Prototypic Class of Nitrosyls
Inorg. Chem., 2021, 60, 15980-15996
DOI: 10.1021/acs.inorgchem.1c00998Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Predictive Chemistry
Marc Montilla, Josep M. Luis, Pedro Salvador
Origin-Independent Decomposition of the Static Polarizability
J. Chem. Theory Comput., 2021, 17, 1098-1105
DOI: 10.1021/acs.jctc.0c00926Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Real-space analysis
Gerard Comas-Vilà, Pedro Salvador
Accurate57 Fe Mössbauer Parameters from General Gaussian Basis Sets
J. Chem. Theory Comput., 2021, 17, 7724-7731
DOI: 10.1021/acs.jctc.1c00722Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Spectroscopy