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Results: 89

Anton J. Stasyuk, Olga A. Stasyuk, Salvatore Filippone, Nazario Martín, Miquel Solà, Alexander A. Voityuk
Stereocontrolled Photoinduced Electron Transfer in Metal-Fullerene Hybrids
Chem. Eur. J., 2018, 24, 13020-13025
DOI: 10.1002/chem.201802381
OpenAccess: –
Keywords: Computational chemistry, Density Functional Theory, Electron and energy transfer, Excited states, Fullerenes

Jamie Conyard, Ismael A. Heisler, Yohan Chan, Philip C. Bulman Page, Stephen R. Meech, Lluís Blancafort
A new twist in the photophysics of the GFP chromophore: a volume-conserving molecular torsion couple
Chem. Sci., 2018, 9, 1803-1812
DOI: 10.1039/c7sc04091a
OpenAccess: –
Keywords: Computational chemistry, Confined space, Excited states, Photochemistry, Spectroscopy

Lluís Blancafort, Quan-Song Li, Annapaola Migani, Xing-Liang Peng, Ze-Sheng Li
Theoretical study of non-Hammett vs Hammett behaviour in the thermolysis and photolysis of arylchlorodiazirines
Phys. Chem. Chem. Phys., 2018, 20, 1181-1188
DOI: 10.1039/C7CP07281C
OpenAccess: –
Keywords: Computational chemistry, Excited states, Light-driven synthesis, Reaction mechanisms, Real-space analysis

Erik Andris, Rafael Navrátil, Juraj Jašík, Gerard Sabenya, Miquel Costas, Martin Srnec, Jana Roithová
Spin-State-Controlled Photodissociation of Iron(III) Azide to an Iron(V) Nitride Complex
Angew. Chem. Int. Ed., 2017, 56, 14057-14060
DOI: 10.1002/anie.201707420
OpenAccess: –
Keywords: Excited states, High-valent metal complexes, Spectroscopy

Annapaola Migani, Lluís Blancafort
What Controls Photocatalytic Water Oxidation on Rutile TiO2(110) under Ultra-High-Vacuum Conditions?
J. Am. Chem. Soc., 2017, 139, 11845–11856
DOI: 10.1021/jacs.7b05121
OpenAccess: –
Keywords: Computational chemistry, Excited states, Photocatalysis, Light-driven synthesis, Reaction mechanisms

Lluís Blancafort, Alexander A. Voityuk
Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations
Phys. Chem. Chem. Phys., 2017, 19, 31007-31010
DOI: 10.1039/C7CP06152H
OpenAccess: –
Keywords: Computational chemistry, Electron and energy transfer, Excited states, Method development

J. M. Mercero, M. Rodríguez-Mayorga, Eduard Matito, X. Lopez, J. M. Ugalde
The electron-pair density distribution of the 1,3Πu excited states of H2
Can. J. Chem., 2016, 94, 998-1001
DOI: 10.1139/cjc-2016-0203
OpenAccess: –
Keywords: Ab initio theory, Computational chemistry, Excited states, Method development

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
Synthesis and Isomeric Analysis of RuII Complexes Bearing Pentadentate Scaffolds
Inorg. Chem. , 2016, 55, 11216-11229
DOI: 10.1021/acs.inorgchem.6b01755
OpenAccess: –
Keywords: Light-driven synthesis, Excited states

M Noguera, L Blancafort, M Sodupe, J Bertran
Canonical Watson–Crick base pair interactions in π → π* type triplet states
Molecular Physics, 2006, 104, 925-931
DOI: 10.1080/00268970500418349
OpenAccess: –
Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms, Spectroscopy

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