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2018

On the regioselectivity of the Diels–Alder cycloaddition to C60 in high spin states

Authors: Ouissam El Bakouri, Marc Garcia-Borràs, Rosa M. Girón, Salvatore Filippone, Nazario Martín, Miquel Solà

Physical Chemistry Chemical Physics, 2018, 20, 17, 11577-11585

DOI: 10.1039/c7cp07965f

Keywords: Aromaticity, Cycloaddition, Density Functional Theory, Fullerenes, Spin states

Understanding light-driven H2 evolution through the electronic tuning of aminopyridine cobalt complexes

Authors: Arnau Call, Federico Franco, Noufal Kandoth, Sergio Fernández, María González-Béjar, Julia Pérez-Prieto, Josep M. Luis, Julio Lloret-Fillol

Chemical Science, 2018, 9, 9, 2609-2619

DOI: 10.1039/c7sc04328g

Keywords: Catalysis, Computational chemistry, Density Functional Theory, Spectroscopy, Sustainable catalysis

Regioselectivity of the Pauson–Khand reaction in single-walled carbon nanotubes

Authors: Juan Pablo Martínez, María Vizuete, Luis M. Arellano, Albert Poater, F. Matthias Bickelhaupt, Fernando Langa, Miquel Solà

Nanoscale, 2018, 10, 31, 15078-15089

DOI: 10.1039/c8nr03480j

Keywords: Catalysis, Computational chemistry, Density Functional Theory, Nanocages, Organometallics

Influence of the charge on the reactivity of azafullerenes

Authors: Yago García-Rodeja, Miquel Solà, Israel Fernández

Physical Chemistry Chemical Physics, 2018, 20, 44, 28011-28018

DOI: 10.1039/c8cp06031b

Keywords: Computational chemistry, Cycloaddition, Density Functional Theory, Fullerenes, Reaction mechanisms

The electronic structure and stability of germanium tubes Ge30H12and Ge33H12

Authors: Long Van Duong, Eduard Matito, Miquel Solà, Hadi Behzadi, Mohammad Jafar Momeni, Minh Tho Nguyen

Physical Chemistry Chemical Physics, 2018, 20, 36, 23467-23479

DOI: 10.1039/c8cp03737j

Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization, Nanocages

Aromaticity of acenes: the model of migrating π-circuits

Authors: Dariusz W. Szczepanik, Miquel Solà, Tadeusz M. Krygowski, Halina Szatylowicz, Marcin Andrzejak, Barbara Pawełek, Justyna Dominikowska, Mercedes Kukułka, Karol Dyduch

Physical Chemistry Chemical Physics, 2018, 20, 19, 13430-13436

DOI: 10.1039/c8cp01108g

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

Insights into mechanism and selectivity in ruthenium(ii)-catalysed ortho-arylation reactions directed by Lewis basic groups

Authors: Jamie McIntyre, Irene Mayoral-Soler, Pedro Salvador, Albert Poater, David J. Nelson

Catalysis Science & Technology, 2018, 8, 12, 3174-3182

DOI: 10.1039/c8cy00592c

Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms

Mechanistic insights into the SN2-type reactivity of aryl-Co(iii) masked-carbenes for C–C bond forming transformations

Authors: O. Planas, S. Roldán-Gómez, V. Martin-Diaconescu, J. M. Luis, A. Company, X. Ribas

Chemical Science, 2018, 9, 26, 5736-5746

DOI: 10.1039/c8sc00851e

Keywords: Catalysis, Computational chemistry, Density Functional Theory, Reaction mechanisms, Spectroscopy

Theoretical characterization of sulfur-to-selenium substitution in an emissive RNA alphabet: impact on H-bonding potential and photophysical properties

Authors: Mohit Chawla, Albert Poater, Pau Besalú-Sala, Kanav Kalra, Romina Oliva, Luigi Cavallo

Physical Chemistry Chemical Physics, 2018, 20, 11, 7676-7685

DOI: 10.1039/c7cp07656h

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Molecular similarity

Au(i)-Catalyzed hydroarylation of alkenes with N,N-dialkylanilines: a dual gold catalysis concept

Authors: Ibrahim Abdellah, Albert Poater, Jean-François Lohier, Annie-Claude Gaumont

Catalysis Science & Technology, 2018, 8, 24, 6486-6492

DOI: 10.1039/c8cy01309h

Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms

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

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

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

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

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

The influence of substituents and the environment on the NMR shielding constants of supramolecular complexes based on A–T and A–U base pairs

Authors: Abril C. Castro, Marcel Swart, Célia Fonseca Guerra

Physical Chemistry Chemical Physics, 2017, 19, 21, 13496-13502

DOI: 10.1039/c7cp00397h

Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Spectroscopy

Trapping of superoxido cobalt and peroxido dicobalt species formed reversibly from CoII and O2

Authors: Teresa Corona, Sandeep K. Padamati, Ferran Acuña-Parés, Carole Duboc, Wesley R. Browne, Anna Company

Chem. Commun., 2017, 53, 86, 11782-11785

DOI: 10.1039/c7cc05904c

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

2013

Editorial (Hot Topic: Nanoreactors and Molecular Prisons)

Authors: Sílvia Osuna, Marcel Swart

Current Organic Chemistry, 2013, 17, 14, 1469-1469

DOI: 10.2174/1385272811317140002

Keywords: Computational chemistry, Confined space, Density Functional Theory

2010

Electronic and vibrational contributions to first hyperpolarizability of donor–acceptor-substituted azobenzene

Authors: Robert Zaleśny, Ireneusz W. Bulik, Wojciech Bartkowiak, Josep M. Luis, Aggelos Avramopoulos, Manthos G. Papadopoulos, Przemysław Krawczyk

The Journal of Chemical Physics, 2010, 133, 24

DOI: 10.1063/1.3516209

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

2009

Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: Umbrella motion in NH3

Authors: Josep M. Luis, Heribert Reis, Manthos Papadopoulos, Bernard Kirtman

The Journal of Chemical Physics, 2009, 131, 3

DOI: 10.1063/1.3171615

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

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