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Results: 6

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/D2SC01401G
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory, Real-space analysis

Lorena Capdevila, Marc Montilla, Oriol Planas, Artur Brotons, Pedro Salvador, Vlad Martin-Diaconescu, Teodor Parella, JosepM. Luis, Xavi Ribas
Csp2 –H Amination Reactions Mediated by Metastable Pseudo-O Masked Aryl-CoIII -nitrene Species
Inorg. Chem., 2022, 61, 14075-14085
DOI: 10.1021/acs.inorgchem.2c02111
Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Spectroscopy

Edinson Medina, Christian Sandoval-Pauker, Pedro Salvador, Balazs Pinter
Mechanistic Insights into the Oxidative and Reductive Quenching Cycles of Transition Metal Photoredox Catalysts through Effective Oxidation State Analysis
Inorg. Chem., 2022, 61, 18923-18933
DOI: 10.1021/acs.inorgchem.2c02945
Keywords: Chemical bonding, Excited states, 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

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

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