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Results: 31

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

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

Robert Zaleśny, Miroslav Medveď, Robert W. Góra, Heribert Reis, Josep M. Luis
Partitioning of interaction-induced nonlinear optical properties of molecular complexes. I. Hydrogen-bonded systems
Phys. Chem. Chem. Phys., 2018, 20, 19841-19849
DOI: 10.1039/c8cp02967a
Keywords: Ab initio theory, Catalysis, Computational chemistry, Density Functional Theory, Nonlinear optical properties

Miquel Torrent-Sucarrat, Sara Navarro, Enrique Marcos, Josep M. Anglada, Josep M. Luis
Design of Hückel–Möbius Topological Switches with High Nonlinear Optical Properties
J. Phys. Chem. C, 2017, 121, 19348–19357
DOI: 10.1021/acs.jpcc.7b05900
Keywords: Aromaticity, Computational chemistry, Density Functional Theory, Nonlinear optical properties

Robert Zaleśny, Marta Chołuj, Justyna Kozłowska, Wojciech Bartkowiak, Josep M. Luis
Vibrational nonlinear optical properties of spatially confined weakly bound complexes
Phys. Chem. Chem. Phys., 2017, 19, 24276-24283
DOI: 10.1039/C7CP04259K
Keywords: Computational chemistry, Confined space, Method development, Nonlinear optical properties

Robert Zaleśny, Ireneusz W. Bulik, Wojciech Bartkowiak, Josep M. Luis, Aggelos Avramopoulos, Manthos G. Papadopoulos, Przemysław Krawczyk
Electronic and vibrational contributions to first hyperpolarizability of donor–acceptor-substituted azobenzene
The Journal of Chemical Physics, 2010, 133, 244308-
DOI: 10.1063/1.3516209
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

O. Loboda, R. Zalesńny, A. Avramopoulos, Josep M. Luis, Bernard Kirtman, N. Tagmatarchis, H. Reis, M.G. Papadopoulos
Linear and Nonlinear Optical Properties of [60]Fullerene Derivatives
J. Phys. Chem. A, 2009, 113, 1159-1170
DOI: 10.1021/jp808234x
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

Josep M. Luis, Heribert Reis, Manthos Papadopoulos, Bernard Kirtman
Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: Umbrella motion in NH3
The Journal of Chemical Physics, 2009, 131, 034116-
DOI: 10.1063/1.3171615
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

Bernard Kirtman, Josep M. Luis
Simple finite field nuclear relaxation method for calculating vibrational contribution to degenerate four-wave mixing
The Journal of Chemical Physics, 2008, 128, 114101-
DOI: 10.1063/1.2889950
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties

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