Publications

Authors: Walid Al Maksoud, Aya Saidi, Manoja K. Samantaray, Edy Abou-Hamad, Albert Poater, Samy Ould-Chikh, Xianrong Guo, Erjia Guan, Tao Ma, Bruce C. Gates, Jean-Marie Basset

Chemical Communications, 2020, 56, 24, 3528-3531

DOI: 10.1039/c9cc07383c

Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable catalysis

Buchwald–Hartwig cross-coupling of amides (transamidation) by selective N–C(O) cleavage mediated by air- and moisture-stable [Pd(NHC)(allyl)Cl] precatalysts: catalyst evaluation and mechanism

Authors: Guangchen Li, Tongliang Zhou, Albert Poater, Luigi Cavallo, Steven P. Nolan, Michal Szostak

Catalysis Science & Technology, 2020, 10, 3, 710-716

DOI: 10.1039/c9cy02080b

Keywords: Catalysis, Computational chemistry, Cross-coupling reactions, Organometallics, Reaction mechanisms

Base-controlled product switch in the ruthenium-catalyzed protodecarbonylation of phthalimides: a mechanistic study

Authors: Massimo Christian D'Alterio, Yu-Chao Yuan, Christian Bruneau, Giovanni Talarico, Rafael Gramage-Doria, Albert Poater

Catalysis Science & Technology, 2020, 10, 1, 180-186

DOI: 10.1039/c9cy02047k

Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable catalysis

Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. Halogen-bonded systems

Authors: Miroslav Medved', Alex Iglesias-Reguant, Heribert Reis, Robert W. Góra, Josep M. Luis, Robert Zaleśny

Physical Chemistry Chemical Physics, 2020, 22, 7, 4225-4234

DOI: 10.1039/c9cp06620a

Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy

An nπ* gated decay mediates excited-state lifetimes of isolated azaindoles

Authors: Iker Lamas, Raúl Montero, Virginia Martínez-Martínez, Asier Longarte, Lluís Blancafort

Physical Chemistry Chemical Physics, 2020, 22, 33, 18639-18645

DOI: 10.1039/d0cp02635b

Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms, Spectroscopy

2019

Computational Photochemistry

Authors: Denis Jacquemin, Lluís Blancafort, Young Min Rhee

ChemPhotoChem, 2019, 3, 9, 664-665

DOI: 10.1002/cptc.201900204

Keywords: Computational chemistry, Excited states, Photochemistry, Spectroscopy

Potential‐Energy Surface and Dynamics Simulation of THBDBA: An Annulated Tetraphenylethene Derivative Combining Aggregation‐Induced Emission and Switch Behavior

Authors: Wei‐Lu Ding, Xing‐Liang Peng, Gang‐Long Cui, Ze‐Sheng Li, Lluís Blancafort, Quan‐Song Li

ChemPhotoChem, 2019, 3, 9, 814-824

DOI: 10.1002/cptc.201900112

Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms

Improved Electro- and Photocatalytic Water Reduction by Confined Cobalt Catalysts in Streptavidin

Authors: Arnau Call, Carla Casadevall, Adrian Romero-Rivera, Vlad Martin-Diaconescu, Dayn J. Sommer, Sílvia Osuna, Giovanna Ghirlanda, Julio Lloret-Fillol

ACS Catalysis, 2019, 9, 7, 5837-5846

DOI: 10.1021/acscatal.8b04981

Keywords: Catalysis, Computational chemistry, Enzyme design, Molecular Dynamics simulations, Non-covalent interactions

Connecting and combining rules of aromaticity. Towards a unified theory of aromaticity

Authors: Miquel Solà

WIREs Computational Molecular Science, 2019, 9, 4

DOI: 10.1002/wcms.1404

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization

Special Collection: Computational Chemistry

Authors: Miquel Solà, Frank De Proft, F. Matthias Bickelhaupt

ChemistryOpen, 2019, 8, 7, 814-816

DOI: 10.1002/open.201900197

Keywords: Computational chemistry

Room-Temperature Chemoselective Reductive Alkylation of Amines Catalyzed by a Well-Defined Iron(II) Complex Using Hydrogen

Authors: Alexis Lator, Quentin Gaignard Gaillard, Delphine S. Mérel, Jean-François Lohier, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud

The Journal of Organic Chemistry, 2019, 84, 11, 6813-6829

DOI: 10.1021/acs.joc.9b00581

Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable catalysis

Picosecond Switchable Azo Dyes

Authors: Jaume Garcia‐Amorós, Benjamin Maerz, Marta Reig, Alba Cuadrado, Lluís Blancafort, Elena Samoylova, Dolores Velasco

Chemistry – A European Journal, 2019, 25, 32, 7726-7732

DOI: 10.1002/chem.201900796

Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms

Effects of Intra- and Intermolecular Hydrogen Bonding on O–H Bond Photodissociation Pathways of a Catechol Derivative

Authors: Christopher Grieco, Alex T. Hanes, Lluís Blancafort, Bern Kohler

The Journal of Physical Chemistry A, 2019, 123, 25, 5356-5366

DOI: 10.1021/acs.jpca.9b04573

Keywords: Computational chemistry, Excited states, Photochemistry, Spectroscopy

Can Density Functional Theory Be Trusted for High-Order Electric Properties? The Case of Hydrogen-Bonded Complexes

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

Journal of Chemical Theory and Computation, 2019, 15, 6, 3570-3579

DOI: 10.1021/acs.jctc.9b00139

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

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