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Results: 17

Marta Chołuj, Josep M. Luis, Wojciech Bartkowiak, Robert Zaleśny
Infrared Spectra of Hydrogen-Bonded Molecular Complexes Under Spatial Confinement
Front. Chem., 2022, 9, 801426
DOI: 10.3389/fchem.2021.801426
Keywords: Ab initio theory, Computational chemistry, Confined space, Spectroscopy, Supramolecular chemistry

Alex Iglesias-Reguant, Judyta Zielak-Milewska, Tomasz Misiaszek, Robert Zaleśny, Josep M. Luis, Borys Ośmiałowski
Unveiling Halogen-Bonding Interactions between a Pyridine-Functionalized Fluoroborate Dye and Perfluorohaloarenes with Fluorescence Spectroscopy
J. Org. Chem., 2022, 87, 15159-15165
DOI: 10.1021/acs.joc.2c01660
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Non-covalent interactions, Spectroscopy

Sebastian P. Sitkiewicz, Robert Zaleśny, Eloy Ramos-Cordoba, Josep M. Luis, Eduard Matito
How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies?
J. Phys. Chem. Lett., 2022, 13, 5963-5968
DOI: 10.1021/acs.jpclett.2c01278
Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy

Borys Ośmiałowski, Elizaveta F. Petrusevich, Katarzyna C. Nawrot, Bartłomiej K. Paszkiewicz, Marcin Nyk, Judyta Zielak, Beata Jȩdrzejewska, Josep M. Luis, Denis Jacquemin, Robert Zaleśny
Tailoring the nonlinear absorption of fluorescent dyes by substitution at a boron center
J. Mater. Chem. C, 2021, 9, 6225-6233
DOI: 10.1039/D1TC00062D
Keywords: Ab initio theory, Computational chemistry, Excited states, Nonlinear optical properties, Spectroscopy

Borys Ośmiałowski, Elizaveta F. Petrusevich, Magda A. Antoniak, Izabela Grela, Mohammed A. Bin Jassar, Marcin Nyk, Josep M. Luis, Beata Jędrzejewska, Robert Zaleśny, Denis Jacquemin
Controlling Two-Photon Action Cross Section by Changing a Single Heteroatom Position in Fluorescent Dyes
J. Phys. Chem. Lett., 2020, 11, 5920-5925
DOI: 10.1021/acs.jpclett.0c01438
Keywords: Computational chemistry, Excited states, Nonlinear optical properties, Spectroscopy

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/D0CP01291B
Keywords: 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/c9cp06620a
Keywords: 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.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

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.201704851
Keywords: Oxidation, Reaction mechanisms, Spectroscopy, Density Functional Theory, Computational chemistry