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Results: 138

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

Sergio Fernández, Santiago Cañellas, Federico Franco, Josep M. Luis, Miquel À. Pericàs, Julio Lloret-Fillol
The Dual Effect of Coordinating −NH Groups and Light in the Electrochemical CO₂ Reduction with Pyridylamino Co Complexes
ChemElectroChem, 2021, 8, 4456-4465
DOI: 10.1002/celc.202100859
Keywords: Catalysis, Computational chemistry, Organometallics, Photocatalysis, Reaction mechanisms

Marc Montilla, Josep M. Luis, Pedro Salvador
Origin-Independent Decomposition of the Static Polarizability
J. Chem. Theory Comput., 2021, 17, 1098-1105
DOI: 10.1021/acs.jctc.0c00926
Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Real-space analysis

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

Sebastian P. Sitkiewicz, Eloy Ramos-Cordoba, Josep M. Luis, Eduard Matito
How Many Electrons Does a Molecular Electride Hold?
J. Phys. Chem. A, 2021, 125, 4819-4835
DOI: 10.1021/acs.jpca.1c02760
Keywords: Ab initio theory, Chemical bonding, Density Functional Theory, Nonlinear optical properties, Real-space analysis

Carla Magallón, Oriol Planas, Steven Roldán-Gómez, Josep M. Luis, Anna Company, Xavi Ribas
Well-Defined Aryl-Fe^II Complexes in Cross-Coupling and C-H Activation Processes
Organometallics, 2021, 40, 1195-1200
DOI: 10.1021/acs.organomet.1c00100
Keywords: Organometallics, Reaction mechanisms, Sustainable Catalysis

Pau Besalú-Sala, Alexander Voityuk, Josep M. Luis, Miquel Solà
Evaluation of Charge-Transfer Rates in Fullerene-Based Donor-Acceptor Dyads with Different Density Functional Approximations
Phys. Chem. Chem. Phys., 2021, 23, 5376-5384
DOI: 10.1039/D0CP06510B
Keywords: Density Functional Theory, Electron and energy transfer, Fullerenes, Method development, Photovoltaic materials

Pau Besalú-Sala, Josep M. Luis, Miquel Solà
Bingel‐Hirsch Addition of Diethyl Bromomalonate to Ion‐Encapsulated Fullerene M@C60 (M = Ø, Li+, Na+, K+, Mg+2, Ca+2, and Cl‐)
Chem. Eur. J., 2020, 26, 14481-14487
DOI: 10.1002/chem.202003208
Keywords: Computational chemistry, Cycloaddition, Endohedral fullerenes, Fullerenes, Reaction mechanisms

Pau Besalú-Sala, Carla Magallón, Miquel Costas, Anna Company, Josep M. Luis
Mechanistic Insights into theortho -Defluorination-Hydroxylation of 2-Halophenolates Promoted by a Bis(μ-oxo)dicopper(III) Complex
Inorg. Chem., 2020, 59, 17018–17027
DOI: 10.1021/acs.inorgchem.0c02246
Keywords: Density Functional Theory, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable Catalysis