Results: 24
Martí Gimferrer, Sergi Danés, Eva Vos, Cem B. Yildiz, Inés Corral, Anukul Jana, Pedro Salvador, Diego M. Andrada
Reply to the ‘Comment on “The oxidation state in low-valent beryllium and magnesium compounds”’ by S. Pan and G. Frenking,Chem. Sci. , 2022,13 , DOI: 10.1039/D2SC04231B
Chem. Sci., 2023, 14, 384-392
DOI: 10.1039/D2SC05769GKeywords: Chemical bonding, Electron delocalization, Real-space analysis
Enric Sabater, Miquel Solà, Pedro Salvador, Diego M. Andrada
Cage‐size effects on the encapsulation of
J Comput Chem, 2023, 44, 268-277
DOI: 10.1002/jcc.26884Keywords: Chemical bonding, Confined space, Density Functional Theory, Endohedral fullerenes, Real-space analysis
Maria Drosou, Gerard Comas-Vilà, Frank Neese, Pedro Salvador, Dimitrios A. Pantazis
Does Serial Femtosecond Crystallography Depict State-Specific Catalytic Intermediates of the Oxygen-Evolving Complex?
J. Am. Chem. Soc., 2023, 145, 10604-10621
DOI: 10.1021/jacs.3c00489Keywords: Chemical bonding, High-valent metal complexes, Real-space analysis, Spectroscopy
Martí Gimferrer, Pedro Salvador
Exact decompositions of the total KS-DFT exchange–correlation energy into one- and two-center terms
J. Chem. Phys, 2023, 158, 234105
DOI: 10.1063/5.0142778Keywords: Chemical bonding, Method development, Real-space analysis
Martí Gimferrer, Sergi Danés, Diego M. Andrada, Pedro Salvador
Merging the Energy Decomposition Analysis with the Interacting Quantum Atoms Approach
J. Chem. Theory Comput., 2023, 19, 3469–3485
DOI: 10.1021/acs.jctc.3c00143Keywords: Chemical bonding, Method development, Real-space analysis
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
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.2c02945Keywords: Chemical bonding, Excited states, Real-space analysis
Annette Grünwald, Bhupendra Goswami, Kevin Breitwieser, Bernd Morgenstern, Martí Gimferrer, Frank W. Heinemann, Dajana M. Momper, Christopher W.M. Kay, Dominik Munz
Palladium Terminal Imido Complexes with Nitrene Character
J. Am. Chem. Soc., 2022, 144, 8897-8901
DOI: 10.1021/jacs.2c02818Keywords: Catalysis, Chemical bonding, Density Functional Theory, Real-space analysis, Spectroscopy
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