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2018

Partitioning of interaction-induced nonlinear optical properties of molecular complexes. I. Hydrogen-bonded systems

Authors: Robert Zaleśny, Miroslav Medved’, Robert W. Góra, Heribert Reis, Josep M. Luis

Physical Chemistry Chemical Physics, 2018, 20, 30, 19841-19849

DOI: 10.1039/c8cp02967a

Keywords: Ab initio theory, Catalysis, Computational chemistry, Density Functional Theory, Nonlinear optical properties

A new twist in the photophysics of the GFP chromophore: a volume-conserving molecular torsion couple

Authors: Jamie Conyard, Ismael A. Heisler, Yohan Chan, Philip C. Bulman Page, Stephen R. Meech, Lluís Blancafort

Chemical Science, 2018, 9, 7, 1803-1812

DOI: 10.1039/c7sc04091a

Keywords: Computational chemistry, Confined space, Excited states, Photochemistry, Spectroscopy

Theoretical study of non-Hammettvs.Hammett behaviour in the thermolysis and photolysis of arylchlorodiazirines

Authors: Xing-Liang Peng, Annapaola Migani, Quan-Song Li, Ze-Sheng Li, Lluís Blancafort

Physical Chemistry Chemical Physics, 2018, 20, 2, 1181-1188

DOI: 10.1039/c7cp07281c

Keywords: Computational chemistry, Excited states, Light-driven synthesis, Reaction mechanisms, Real-space analysis

2017

Design of Hückel–Möbius Topological Switches with High Nonlinear Optical Properties

Authors: Miquel Torrent-Sucarrat, Sara Navarro, Enrique Marcos, Josep M. Anglada, Josep M. Luis

The Journal of Physical Chemistry C, 2017, 121, 35, 19348-19357

DOI: 10.1021/acs.jpcc.7b05900

Keywords: Aromaticity, Computational chemistry, Density Functional Theory, Nonlinear optical properties

What Controls Photocatalytic Water Oxidation on Rutile TiO2(110) under Ultra-High-Vacuum Conditions?

Authors: Annapaola Migani, Lluís Blancafort

Journal of the American Chemical Society, 2017, 139, 34, 11845-11856

DOI: 10.1021/jacs.7b05121

Keywords: Computational chemistry, Excited states, Light-driven synthesis, Photocatalysis, Reaction mechanisms

Transient Formation and Reactivity of a High-Valent Nickel(IV) Oxido Complex

Authors: Sandeep K. Padamati, Davide Angelone, Apparao Draksharapu, Gloria Primi, David J. Martin, Moniek Tromp, Marcel Swart, Wesley R. Browne

Journal of the American Chemical Society, 2017, 139, 25, 8718-8724

DOI: 10.1021/jacs.7b04158

Keywords: Catalysis, Computational chemistry, Density Functional Theory, High-valent metal complexes, Homogeneous catalysis

Unusual Reactions of NacNacAl with Urea and Phosphine Oxides

Authors: Terry Chu, Sergei F. Vyboishchikov, Bulat M. Gabidullin, Georgii I. Nikonov

Inorganic Chemistry, 2017, 56, 10, 5993-5997

DOI: 10.1021/acs.inorgchem.7b00716

Keywords: Computational chemistry, Organometallics

Alkylation of Ketones Catalyzed by Bifunctional Iron Complexes: From Mechanistic Understanding to Application

Authors: Charlotte Seck, Mbaye Diagne Mbaye, Sébastien Coufourier, Alexis Lator, Jean‐François Lohier, Albert Poater, Thomas R. Ward, Sylvain Gaillard, Jean‐Luc Renaud

ChemCatChem, 2017, 9, 23, 4410-4416

DOI: 10.1002/cctc.201701241

Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Sustainable catalysis

The Fundamental Noninnocent Role of Water for the Hydrogenation of Nitrous Oxide by PNP Pincer Ru-based Catalysts

Authors: Jesús A. Luque-Urrutia, Albert Poater

Inorganic Chemistry, 2017, 56, 23, 14383-14387

DOI: 10.1021/acs.inorgchem.7b02630

Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

Relevance of the DFT method to study expanded porphyrins with different topologies

Authors: Miquel Torrent‐Sucarrat, Sara Navarro, Fernando P. Cossío, Josep M. Anglada, Josep M. Luis

Journal of Computational Chemistry, 2017, 38, 32, 2819-2828

DOI: 10.1002/jcc.25074

Keywords: Aromaticity, Computational chemistry, Density Functional Theory

In Silico Switch from Second- to First-Row Transition Metals in Olefin Metathesis: From Ru to Fe and from Rh to Co

Authors: Jesús Luque-Urrutia, Martí Gimferrer, Èric Casals-Cruañas, Albert Poater

Catalysts, 2017, 7, 12, 389

DOI: 10.3390/catal7120389

Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Sustainable catalysis

Role of Conformational Dynamics in the Evolution of Retro-Aldolase Activity

Authors: Adrian Romero-Rivera, Marc Garcia-Borràs, Sílvia Osuna

ACS Catalysis, 2017, 7, 12, 8524-8532

DOI: 10.1021/acscatal.7b02954

Keywords: Catalysis, Computational chemistry, Enzyme design, Method development, Sustainable catalysis

Investigating the Structure and Reactivity of Azolyl-Based Copper(I)–NHC Complexes: The Role of the Anionic Ligand

Authors: Michael Trose, Fady Nahra, Albert Poater, David B. Cordes, Alexandra M. Z. Slawin, Luigi Cavallo, Catherine S. J. Cazin

ACS Catalysis, 2017, 7, 12, 8176-8183

DOI: 10.1021/acscatal.7b02737

Keywords: Catalysis, Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms

Cycloaddition of CO2 to challenging N-tosyl aziridines using a halogen-free niobium complex: Catalytic activity and mechanistic insights

Authors: Sunatda Arayachukiat, Prapussorn Yingcharoen, Sai V.C. Vummaleti, Luigi Cavallo, Albert Poater, Valerio D’Elia

Molecular Catalysis, 2017, 443, 280-285

DOI: 10.1016/j.mcat.2017.10.023

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

A Highly Reactive Oxoiron(IV) Complex Supported by a Bioinspired N3O Macrocyclic Ligand

Authors: Inés Monte Pérez, Xenia Engelmann, Yong‐Min Lee, Mi Yoo, Elumalai Kumaran, Erik R. Farquhar, Eckhard Bill, Jason England, Wonwoo Nam, Marcel Swart, Kallol Ray

Angewandte Chemie International Edition, 2017, 56, 46, 14384-14388

DOI: 10.1002/anie.201707872

Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Homogeneous catalysis, Reaction mechanisms

The key role of aromaticity in the structure and reactivity of C60 and endohedral metallofullerenes

Authors: Marc Garcia-Borràs, Josep M. Luis, Miquel Solà, Sílvia Osuna

Inorganica Chimica Acta, 2017, 468, 38-48

DOI: 10.1016/j.ica.2017.07.044

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Cycloaddition, Endohedral fullerenes

Ruthenium-catalysed decomposition of formic acid: Fuel cell and catalytic applications

Authors: Lorenzo Piola, José A. Fernández-Salas, Fady Nahra, Albert Poater, Luigi Cavallo, Steven P. Nolan

Molecular Catalysis, 2017, 440, 184-189

DOI: 10.1016/j.mcat.2017.06.021

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

Exploring the origins of selectivity in soluble epoxide hydrolase fromBacillus megaterium

Authors: Eila Serrano-Hervás, Marc Garcia-Borràs, Sílvia Osuna

Organic & Biomolecular Chemistry, 2017, 15, 41, 8827-8835

DOI: 10.1039/c7ob01847a

Keywords: Catalysis, Computational chemistry, Enzyme design, Reaction mechanisms

Inducing high activity of a thermophilic enzyme at ambient temperatures by directed evolution

Authors: Guangyue Li, Miguel A. Maria-Solano, Adrian Romero-Rivera, Sílvia Osuna, Manfred T. Reetz

Chemical Communications, 2017, 53, 68, 9454-9457

DOI: 10.1039/c7cc05377k

Keywords: Catalysis, Computational chemistry, Enzyme design, Sustainable catalysis

Effect of incarcerated HF on the exohedral chemical reactivity of HF@C60

Authors: Sara Vidal, Marta Izquierdo, Shamim Alom, Marc Garcia-Borràs, Salvatore Filippone, Sílvia Osuna, Miquel Solà, Richard J. Whitby, Nazario Martín

Chemical Communications, 2017, 53, 80, 10993-10996

DOI: 10.1039/c7cc05987f

Keywords: Computational chemistry, Confined space, Cycloaddition, Density Functional Theory, Endohedral fullerenes

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