Results: 22
Pau Besalú-Sala, Sebastian P. Sitkiewicz, Pedro Salvador, Eduard Matito, Josep M. Luis
A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities
Phys. Chem. Chem. Phys., 2020, 22, 11871-11880
DOI: 10.1039/D0CP01291BKeywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy
Miroslav Medved’, Alex Iglesias-Reguant, Heribert Reis, Robert W. Góra, Josep M. Luis, Robert Zaleśny
Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. Halogen-bonded systems
Phys. Chem. Chem. Phys. , 2020, 22, 4225-4234
DOI: 10.1039/c9cp06620aKeywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy
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.9b00139Keywords: 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/c8tc05647aKeywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy
Joan Serrano-Plana, Ferran Acuña-Parés, Valeria Dantignana, Williamson N. Oloo, Esther Castillo, Apparao Draksharapu, Christopher J. Whiteoak, Vlad Martin-Diaconescu, Manuel G. Basallote, Josep M. Luis, Lawrence Que, Miquel Costas, Anna Company
Acid-triggered O-O bond heterolysis of a nonheme FeIII(OOH) species for the stereospecific hydroxylation of strong C-H bonds
Chem. Eur. J., 2018, 24, 5331-5340
DOI: 10.1002/chem.201704851Keywords: Oxidation, Reaction mechanisms, Spectroscopy, Density Functional Theory, Computational chemistry
Arnau Call, Federico Franco, Noufal Kandoth, Sergio Fernández, María González-Béjar, Julia Pérez-Prieto, Josep M. Luis, Julio Lloret-Fillol
Understanding light-driven H2 evolution through the electronic tuning of aminopyridine cobalt complexes
Chem. Sci., 2018, 9, 2609-2619
DOI: 10.1039/c7sc04328gKeywords: Catalysis, Computational chemistry, Density Functional Theory, Spectroscopy, Sustainable Catalysis
Oriol Planas, Steven Roldan, Vlad Martin-Diaconescu, Josep M. Luis, Anna Company, Xavi Ribas
Mechanistic Insights into the SN 2-type Reactivity of Aryl-Co(III) Masked-Carbenes for C-C Bond Forming Transformations
Chem. Sci., 2018, 9, 5736-5746
DOI: 10.1039/C8SC00851EKeywords: Catalysis, Computational chemistry, Density Functional Theory, Reaction mechanisms, Spectroscopy
Miquel Torrent-Sucarrat, J.M. Anglada, Josep M. Luis
Role of vibrational anharmonicity in atmospheric radical hydrogen-bonded complexes
Phys. Chem. Chem. Phys., 2009, 11, 6377-
DOI: 10.1039/b904736kKeywords: Ab initio theory, Computational chemistry, Density Functional Theory, Spectroscopy
Sean Bonness, Bernard Kirtman, Miquel Huix, Angel J. Sanchez, Josep M. Luis
Simulation of photoelectron spectra with anharmonicity fully included: Application to the X̃A22←X̃A11 band of furan
The Journal of Chemical Physics, 2006, 125, 014311-
DOI: 10.1063/1.2210479Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy
Josep M. Luis, Bernard Kirtman, Ove Christiansen
A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling
The Journal of Chemical Physics, 2006, 125, 154114-
DOI: 10.1063/1.2360944Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy