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Results: 44

Mauricio Rodríguez-Mayorga, Eloy Ramos-Cordoba, Xabier Lopez, Miquel Solà, Jesus M. Ugalde, Eduard Matito
The Coulomb Hole of the Ne Atom
ChemistryOpen, 2019, 8, 411-417
DOI: 10.1002/open.201800235
Keywords: Ab initio theory, Computational chemistry, Method development

Juan Andrés, Paul W. Ayers, Roberto A. Boto, Ramon Carbó-Dorca, Henry Chermette, Jerzy Cioslowski, Julia Contreras-García, DavidL. Cooper, Gernot Frenking, Carlo Gatti, Farnaz Heidar-Zadeh, Laurent Joubert, Ángel Martín Pendás, Eduard Matito, István Mayer, Alston J. Misquitta, Yirong Mo, Julien Pilmé, Paul L. A. Popelier, Martin Rahm, Eloy Ramos-Cordoba, Pedro Salvador, W. H. Eugen Schwarz, Shant Shahbazian, Bernard Silvi, Miquel Solà, Krzysztof Szalewicz, Vincent Tognetti, Frank Weinhold, Émilie-Laure Zins
Nine questions on energy decomposition analysis
J Comput Chem, 2019, [], 2248-2283
DOI: 10.1002/jcc.26003
Keywords: Chemical bonding, Computational chemistry, Method development

Sergei F. Vyboishchikov, Alexander A. Voityuk
Iterative Atomic Charge Partitioning of Valence Electron Density
J Comput Chem, 2019, 40, 875-884
DOI: 10.1002/jcc.25771
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Method development, Real-space analysis

Robert Zaleśny, Miroslav Medved’, Sebastian P. Sitkiewicz, Eduard Matito, Josep M. Luis
Can Density Functional Theory Be Trusted for High-Order Electric Properties? The Case of Hydrogen-Bonded Complexes
J. Chem. Theory Comput., 2019, 15, 3570-3579
DOI: 10.1021/acs.jctc.9b00139
Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy

Hui-Min He, Josep M. Luis, Wei-Hong Chen, Dan Yu, Ying Li, Di Wu, Wei-Ming Sun, Zhi-Ru Li
Nonlinear optical response of endohedral all-metal electride cages 2e Mg2+ (M@E12 )2- Ca2+ (M = Ni, Pd, and Pt; E = Ge, Sn, and Pb)
J. Mater. Chem. C, 2019, 7, 645-653
DOI: 10.1039/c8tc05647a
Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy

Mireia Via-Nadal, Mauricio Rodríguez-Mayorga, Eloy Ramos-Cordoba, Eduard Matito
Singling Out Dynamic and Nondynamic Correlation
J. Phys. Chem. Lett., 2019, [], 4032-4037
DOI: 10.1021/acs.jpclett.9b01376
Keywords: Ab initio theory, Electron delocalization, Method development

Sebastian P. Sitkiewicz, Mauricio Rodríguez-Mayorga, Josep M. Luis, Eduard Matito
Partition of optical properties into orbital contributions
Phys. Chem. Chem. Phys., 2019, 21, 15380-15391
DOI: 10.1039/C9CP02662B
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

Alexander A. Voityuk, Sergei F. Vyboishchikov
A simple COSMO-based method for calculation of hydration energies of neutral molecules
Phys. Chem. Chem. Phys., 2019, 21, 18706-18713
DOI: 10.1039/C9CP03010G
Keywords: Ab initio theory, Computational chemistry, Method development

Verònica Postils, Carlos Delgado-Alonso, Josep M. Luis, Pedro Salvador
An Objective Alternative to IUPAC’s Approach to Assign Oxidation States
Angew. Chem. Int. Ed., 2018, 57, 10525-10529
DOI: 10.1002/anie.201802745
Keywords: Chemical bonding, Method development, Organometallics, Real-space analysis

Ion Mitxelena, Mauricio Rodriguez-Mayorga, Mario Piris
Phase dilemma in natural orbital functional theory from the N-representability perspective
Eur. Phys. J. B, 2018, 91, 91:109

DOI: 10.1140/epjb/e2018-90078-8
Keywords: Ab initio theory, Computational chemistry, Electron delocalization, Method development

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