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Publications
Results: 15
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
Torsten Ampßler, Georg Monsch, Jens Popp, Tobias Riggenmann, Pedro Salvador, Daniel Schröder, Peter Kluefers
Not Guilty on Every Count: the ‘Non‐Innocent’ Nitrosyl Ligand in the Framework of IUPAC’s Oxidation‐State Formalism
Angew. Chem. Int. Ed., 2020, 59, 12381-12386
DOI: 10.1002/anie.202003122Keywords: Chemical bonding, Computational chemistry, Real-space analysis, Spectroscopy
Martí Gimferrer, Jeroen Van der Mynsbrugge, AlexisT. Bell, Pedro Salvador, Martin Head-Gordon
Facing the Challenges of Borderline Oxidation State Assignments Using State-of-the-Art Computational Methods
Inorg. Chem., 2020, 59, 15410-15420
DOI: 10.1021/acs.inorgchem.0c02405Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Oxidation, Real-space analysis
Martí Gimferrer, Gerard Comas-Vilà, Pedro Salvador
Can We Safely Obtain Formal Oxidation States from Centroids of Localized Orbitals?
Molecules, 2020, 25, 234-
DOI: 10.3390/molecules25010234Keywords: Chemical bonding, Computational chemistry, Method development, Real-space analysis