Publications

Advanced filters

Author/s: Enter the author's full name or part of their name

Keyword: Filter by specific keyword

Clean Filters

2024

Proton-triggered chemoselective halogenation of aliphatic C–H bonds with nonheme FeIV-oxo complexes

Authors: Neus Pagès-Vilà, Ilaria Gamba, Martin Clémancey, Jean-Marc Latour, Anna Company, Miquel Costas

Journal of Inorganic Biochemistry, 2024, 259, 112643

DOI: 10.1016/j.jinorgbio.2024.112643

Keywords: High-valent metal complexes, Oxidation, Reaction mechanisms, Spectroscopy

Luminescent Chiral Furanol‐PAHs via Straightforward Ni‐Catalysed Csp2−F Functionalization: Mechanistic Insights into the Scholl Reaction

Authors: Judith Sala, Lorena Capdevila, Cristina Berga, Araceli de Aquino, Laura Rodríguez, Sílvia Simon, Xavi Ribas

Chemistry – A European Journal, 2024, 30, 5

DOI: 10.1002/chem.202303200

Keywords: Computational chemistry, Homogeneous catalysis, Nanomaterials, Reaction mechanisms, Spectroscopy

One- and two-photon absorption spectra of organoboron complexes: vibronic and environmental effects

Authors: Elizaveta F. Petrusevich, Heribert Reis, Borys Ośmiałowski, Denis Jacquemin, Josep M. Luis, Robert Zaleśny

Physical Chemistry Chemical Physics, 2024, 26, 17, 13239-13250

DOI: 10.1039/d4cp01089b

Keywords: Computational chemistry, Excited states, Joint Exp-Comp, Nonlinear optical properties, Spectroscopy

2023

Reversible Deactivation of Manganese Catalysts in Alkene Oxidation and H2O2 Disproportionation

Authors: Johann B. Kasper, Laia Vicens, C. Maurits de Roo, Ronald Hage, Miquel Costas, Wesley R. Browne

ACS Catalysis, 2023, 13, 9, 6403-6415

DOI: 10.1021/acscatal.3c00866

Keywords: Homogeneous catalysis, Oxidation, Reaction mechanisms, Spectroscopy, Sustainable catalysis

Does Serial Femtosecond Crystallography Depict State-Specific Catalytic Intermediates of the Oxygen-Evolving Complex?

Authors: Maria Drosou, Gerard Comas-Vilà, Frank Neese, Pedro Salvador, Dimitrios A. Pantazis

Journal of the American Chemical Society, 2023, 145, 19, 10604-10621

DOI: 10.1021/jacs.3c00489

Keywords: Chemical bonding, High-valent metal complexes, Real-space analysis, Spectroscopy

Cost-Effective Simulations of Vibrationally-Resolved Absorption Spectra of Fluorophores with Machine-Learning-Based Inhomogeneous Broadening

Authors: Elizaveta F. Petrusevich, Manon H. E. Bousquet, Borys Ośmiałowski, Denis Jacquemin, Josep M. Luis, Robert Zaleśny

Journal of Chemical Theory and Computation, 2023, 19, 8, 2304-2315

DOI: 10.1021/acs.jctc.2c01285

Keywords: Computational chemistry, Excited states, Machine learning, Method development, Spectroscopy

Are Accelerated and Enhanced Wave Function Methods Accurate to Compute Static Linear and Nonlinear Optical Properties?

Authors: Carmelo Naim, Pau Besalú-Sala, Robert Zaleśny, Josep M. Luis, Frédéric Castet, Eduard Matito

Journal of Chemical Theory and Computation, 2023, 19, 6, 1753-1764

DOI: 10.1021/acs.jctc.2c01212

Keywords: Computational chemistry, Nonlinear optical properties, Spectroscopy

Reductive Coupling of Nitric Oxide by Cu(I): Stepwise Formation of Mono- and Dinitrosyl Species En Route to a Cupric Hyponitrite Intermediate

Authors: Mayukh Bhadra, Therese Albert, Alicja Franke, Verena Josef, Ivana Ivanović-Burmazović, Marcel Swart, Pierre Moënne-Loccoz, Kenneth D. Karlin

Journal of the American Chemical Society, 2023, 145, 4, 2230-2242

DOI: 10.1021/jacs.2c09874

Keywords: Computational chemistry, Homogeneous catalysis, Reaction mechanisms, Spectroscopy

Electronic properties and redox chemistry ofN-confused metalloporphyrins

Authors: Frederico F. Martins, Marcel Swart

Journal of Porphyrins and Phthalocyanines, 2023, 27, 07n10, 1320-1329

DOI: 10.1142/s1088424623500918

Keywords: Excited states, High-valent metal complexes, Spectroscopy, Spin states

A Common Active Intermediate in the Oxidation of Alkenes, Alcohols and Alkanes with H2O2 and a Mn(II)/Pyridin‐2‐Carboxylato Catalyst

Authors: Johann B. Kasper, Pattama Saisaha, Maurits de Roo, Mitchell J. Groen, Laia Vicens, Margarida Borrell, Johannes W. de Boer, Ronald Hage, Miquel Costas, Wesley R. Browne

ChemCatChem, 2023, 15, 1

DOI: 10.1002/cctc.202201072

Keywords: Catalysis, Oxidation, Reaction mechanisms, Spectroscopy, Sustainable catalysis

Chain Walking in the AlCl3 Catalyzed Cationic Polymerization of α‐Olefins

Authors: Amene Rahbar, Bruno Falcone, Gerard Pareras, Mehdi Nekoomanesh‐Haghighi, Naeimeh Bahri‐Laleh, Albert Poater

ChemPlusChem, 2023, 88, 1

DOI: 10.1002/cplu.202200432

Keywords: Chemical bonding, Computational chemistry, Reaction mechanisms, Spectroscopy

Generation of Ru(iii)-hypochlorite with resemblance to the heme-dependent haloperoxidase enzyme

Authors: Rakesh Kumar, Faiza Ahsan, Ayushi Awasthi, Marcel Swart, Apparao Draksharapu

Dalton Transactions, 2023, 52, 35, 12552-12559

DOI: 10.1039/d3dt02028b

Keywords: Computational chemistry, Homogeneous catalysis, Reaction mechanisms, Spectroscopy, Spin states

Pitfall in simulations of vibronic TD-DFT spectra: diagnosis and assessment

Authors: Sebastian P. Sitkiewicz, Eduard Matito, Josep M. Luis, Robert Zaleśny

Physical Chemistry Chemical Physics, 2023, 25, 44, 30193-30197

DOI: 10.1039/d3cp04276f

Keywords: Computational chemistry, Excited states, Method development, Spectroscopy

Decoding the infrared spectra changes upon formation of molecular complexes: the case of halogen bonding in pyridine⋯perfluorohaloarene complexes

Authors: Alex Iglesias-Reguant, Heribert Reis, Miroslav Medved’, Borys Ośmiałowski, Robert Zaleśny, Josep M. Luis

Physical Chemistry Chemical Physics, 2023, 25, 30, 20173-20177

DOI: 10.1039/d3cp02412a

Keywords: Chemical bonding, Computational chemistry, Method development, Spectroscopy

A new computational tool for interpreting the infrared spectra of molecular complexes

Authors: Alex Iglesias-Reguant, Heribert Reis, Miroslav Medveď, Josep M. Luis, Robert Zaleśny

Physical Chemistry Chemical Physics, 2023, 25, 16, 11658-11664

DOI: 10.1039/d2cp03562f

Keywords: Chemical bonding, Computational chemistry, Method development, Non-covalent interactions, Spectroscopy

Alkylated green fluorescent protein chromophores: dynamics in the gas phase and in aqueous solution

Authors: Eleanor K. Ashworth, Min-Hsien Kao, Cate S. Anstöter, Gerard Riesco-Llach, Lluís Blancafort, Kyril M. Solntsev, Stephen R. Meech, Jan R. R. Verlet, James N. Bull

Physical Chemistry Chemical Physics, 2023, 25, 35, 23626-23636

DOI: 10.1039/d3cp03250g

Keywords: Biomolecules and biomaterials, Computational chemistry, Spectroscopy

2022

Csp2–H Amination Reactions Mediated by Metastable Pseudo-OhMasked Aryl-CoIII-nitrene Species

Authors: Lorena Capdevila, Marc Montilla, Oriol Planas, Artur Brotons, Pedro Salvador, Vlad Martin-Diaconescu, Teodor Parella, Josep M. Luis, Xavi Ribas

Inorganic Chemistry, 2022, 61, 35, 14075-14085

DOI: 10.1021/acs.inorgchem.2c02111

Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Spectroscopy

How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies?

Authors: Sebastian P. Sitkiewicz, Robert Zaleśny, Eloy Ramos-Cordoba, Josep M. Luis, Eduard Matito

The Journal of Physical Chemistry Letters, 2022, 13, 25, 5963-5968

DOI: 10.1021/acs.jpclett.2c01278

Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy

Unveiling Halogen-Bonding Interactions between a Pyridine-Functionalized Fluoroborate Dye and Perfluorohaloarenes with Fluorescence Spectroscopy

Authors: Alex Iglesias-Reguant, Judyta Zielak-Milewska, Tomasz Misiaszek, Robert Zaleśny, Josep M. Luis, Borys Ośmiałowski

The Journal of Organic Chemistry, 2022, 87, 22, 15159-15165

DOI: 10.1021/acs.joc.2c01660

Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Non-covalent interactions, Spectroscopy

Infrared Spectra of Hydrogen-Bonded Molecular Complexes Under Spatial Confinement

Authors: Marta Chołuj, Josep M. Luis, Wojciech Bartkowiak, Robert Zaleśny

Frontiers in Chemistry, 2022, 9

DOI: 10.3389/fchem.2021.801426

Keywords: Ab initio theory, Computational chemistry, Confined space, Spectroscopy, Supramolecular chemistry

« Previous 123 4 5 Next »