Results: 20
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
Abdulrahman Aldossary, Martí Gimferrer, Yuezhi Mao, Hongxia Hao, Akshaya K. Das, Pedro Salvador, Teresa Head-Gordon, Martin Head-Gordon
Force Decomposition Analysis: A Method to Decompose Intermolecular Forces into Physically Relevant Component Contributions
J. Phys. Chem. A, 2023, 127, 1760-1774
DOI: 10.1021/acs.jpca.2c08061Keywords: Chemical bonding, Method development
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
Pedro Salvador, István Mayer
A basis set superposition error‐free second‐order perturbation theory from Hermitian chemical Hamiltonian approach
Int J Quantum Chem, 2022, 122, e26777
DOI: 10.1002/qua.26777Keywords: 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.1c01011Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Method development, Real-space analysis