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2018

Stereocontrolled Photoinduced Electron Transfer in Metal‐Fullerene Hybrids

Authors: Anton J. Stasyuk, Olga A. Stasyuk, Salvatore Filippone, Nazario Martin, Miquel Solà, Alexander A. Voityuk

Chemistry – A European Journal, 2018, 24, 49, 13020-13025

DOI: 10.1002/chem.201802381

Keywords: Computational chemistry, Density Functional Theory, Electron and energy transfer, Excited states, Fullerenes

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

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

Spin‐State‐Controlled Photodissociation of Iron(III) Azide to an Iron(V) Nitride Complex

Authors: Erik Andris, Rafael Navrátil, Juraj Jašík, Gerard Sabenya, Miquel Costas, Martin Srnec, Jana Roithová

Angewandte Chemie International Edition, 2017, 56, 45, 14057-14060

DOI: 10.1002/anie.201707420

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

Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations

Authors: Lluís Blancafort, Alexander A. Voityuk

Physical Chemistry Chemical Physics, 2017, 19, 46, 31007-31010

DOI: 10.1039/c7cp06152h

Keywords: Computational chemistry, Electron and energy transfer, Excited states, Method development

2016

Synthesis and Isomeric Analysis of RuII Complexes Bearing Pentadentate Scaffolds

Authors: Marcos Gil-Sepulcre, Jordan C. Axelson, Joan Aguiló, Lluís Solà-Hernández, Laia Francàs, Albert Poater, Lluís Blancafort, Jordi Benet-Buchholz, Gonzalo Guirado, Lluís Escriche, Antoni Llobet, Roger Bofill, Xavier Sala

Inorganic Chemistry, 2016, 55, 21, 11216-11229

DOI: 10.1021/acs.inorgchem.6b01755

Keywords: Excited states, Light-driven synthesis

2006

Canonical Watson–Crick base pair interactions in π → π* type triplet states

Authors: M Noguera, L Blancafort, M Sodupe, J Bertran

Molecular Physics, 2006, 104, 5-7, 925-931

DOI: 10.1080/00268970500418349

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

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