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Results: 73

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, [], ASAP-
DOI: 10.1039/D2SC01401G
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory, Real-space analysis

Pedro Salvador, István Mayer
A basis set superposition error‐free second‐order perturbation theory from Hermitian chemical Hamiltonian approachself‐consistent field canonic orbitals
Int J Quantum Chem, 2022, 122, e26777
DOI: 10.1002/qua.26777
Keywords: Ab initio theory, Chemical bonding

Enric Sabater, Miquel Solà, Pedro Salvador, Diego M. Andrada
Cage‐size effects on the encapsulation ofP by fullerenes
J Comput Chem, 2022, [], ASAP-
DOI: 10.1002/jcc.26884
Keywords: Chemical bonding, Confined space, Density Functional Theory, Endohedral fullerenes, 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.1c01011
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Method development, Real-space analysis

Martí Gimferrer, Nicolas Joly, Sílvia Escayola, Eduard Viñas, Sylvain Gaillard, Miquel Solà, Jean-Luc Renaud, Pedro Salvador, Albert Poater
Knölker Iron Catalysts for Hydrogenation Revisited: A Nonspectator Solvent and Fine-Tuning
Organometallics, 2022, 41, 1204-1215
DOI: 10.1021/acs.organomet.2c00099
Keywords: Aromaticity, Catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms

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.202010948
Keywords: 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.1c00998
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Predictive Chemistry

Martí Gimferrer, Sergi Danés, Diego M. Andrada, Pedro Salvador
Unveiling the Electronic Structure of the Bi(+1)/Bi(+3) Redox Couple on NCN and NNN Pincer Complexes
Inorg. Chem., 2021, 60, 17657-17668
DOI: 10.1021/acs.inorgchem.1c02252
Keywords: Chemical bonding, Electron delocalization, Predictive Chemistry, Real-space analysis

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.0c00926
Keywords: 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.1c00722
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Spectroscopy


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