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Results: 7

Hugo Valdés, Nora Alpuente, Pedro Salvador, A. Stephen K. Hashmi, Xavi Ribas
CCC-NHC Au(iii ) pincer complexes as a reliable platform for isolating elusive species
Chem. Sci., 2024, 15, 17618-17628
DOI: 10.1039/d4sc02999b
OpenAccess: Link
Keywords: Homogeneous catalysis, Organometallics

Joan Grèbol-Tomàs, Eduard Matito, Pedro Salvador
Can Aromaticity be Evaluated Using Atomic Partitions based on the Hilbert‐space?
Chemistry A European J, 2024, 30, e202401282
DOI: 10.1002/chem.202401282
OpenAccess: Link
Keywords: 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, e202400004
DOI: 10.1002/ceur.202400004
OpenAccess: Link
Keywords: Computational chemistry, Homogeneous catalysis, Organometallics

Gerard Comas-Vilà, Pedro Salvador
Quantification of the Donor‐Acceptor Character of Ligands by the Effective Fragment Orbitals
ChemPhysChem, 2024, 25, e202400582
DOI: 10.1002/cphc.202400582
OpenAccess: Link
Keywords: Chemical bonding, Ligand design, Real-space analysis

Adrià Juvanteny, Charafa Souilah, Raquel Quintero, Carlos García-Bellido, Neus Pagès-Vilà, Teresa Corona, Pedro Salvador, Anna Company
Unraveling the Mechanism of Hydrogen Atom Transfer by a Nickel-Hypochlorite Species and the Influence of Electronic Effects
Inorg. Chem., 2024, 63, 14325-14334
DOI: 10.1021/acs.inorgchem.4c00360
OpenAccess: Link
Keywords: High-valent metal complexes, Joint Exp-Comp, Ligand design, Reaction mechanisms

Camilo Prada, Eugenia Dzib, Francisco Núñez-Zarur, Pedro Salvador, Gabriel Merino, Carmen J. Calzado, Jhon Zapata-Rivera
Mechanism of Dinitrogen Photoactivation by P2 PPh Fe Complexes: Thermodynamic and Kinetic Computational Studies
Inorg. Chem., 2024, 63, 21364-21374
DOI: 10.1021/acs.inorgchem.4c04006
OpenAccess: Link
Keywords: Chemical bonding, Reaction mechanisms, Real-space analysis

Pedro Salvador, E. Ramos-Cordoba, M. Montilla, L. Pujal, M. Gimferrer
APOST-3D: Chemical concepts from wavefunction analysis
J. Chem. Phys., 2024, 160, 172502
DOI: 10.1063/5.0206187
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Method development, Real-space analysis

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