Results: 84
Pedro Salvador, E. Ramos-Cordoba, M. Montilla, L. Pujal, M. Gimferrer
APOST-3D: Chemical concepts from wavefunction analysis
[], 2024, 160, ASAP-
DOI: 10.1063/5.0206187Keywords: Chemical bonding, Computational chemistry, Method development, Real-space analysis
Joan Grèbol-Tomàs, Eduard Matito, Pedro Salvador
Can Aromaticity be Evaluated Using Atomic Partitions based on the Hilbert‐space?
Chemistry A European J, 2024, [], ASAP-
DOI: 10.1002/chem.202401282Keywords: 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, ASAP-
DOI: 10.1002/ceur.202400004Keywords: Computational chemistry, Homogeneous catalysis, Organometallics
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
Ignacio Sancho, Marta Navarro, Marc Montilla, Pedro Salvador, Cristina Santamaría, Josep M. Luis, Alberto Hernán-Gómez
Ti(III) Catalysts for CO2 /Epoxide Copolymerization at Unusual Ambient Pressure Conditions
Inorg. Chem., 2023, 62, 14873-14887
DOI: 10.1021/acs.inorgchem.3c01249Keywords: Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Reaction mechanisms
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