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Results: 88

Piotr Storoniak, Janusz Rak, Katarzyna Polska, Lluís Blancafort
Local Excitation of the 5-Bromouracil Chromophore in DNA. Computational and UV Spectroscopic Studies
J. Phys. Chem. B, 2011, 115, 4532-4537
DOI: 10.1021/jp201028a

Verónica Leyva, Inés Corral, Ferran Feixas, Annapaola Migani, Lluís Blancafort, Jesús González-Vázquez, Leticia González
A non-adiabatic quantum-classical dynamics study of the intramolecular excited state hydrogen transfer in ortho-nitrobenzaldehyde
Phys. Chem. Chem. Phys., 2011, 13, 14685-14693
DOI: 10.1039/c1cp20620f

Quansong Li, David Mendive-Tapia, Martin J. Paterson, Annapaola Migani, Michael J. Bearpark, Michael A. Robb, Lluís Blancafort
A global picture of the S1/S0 conical intersection seam of benzene
Chemical Physics, 2010, 377, 60-65
DOI: 10.1016/j.chemphys.2010.08.016

David Asturiol, Benjamin Lasorne, Graham A. Worth, Michael A. Robb, Lluís Blancafort
Exploring the sloped-to-peaked S2/S1 seam of intersection of thymine with electronic structure and direct quantum dynamics calculations
Phys. Chem. Chem. Phys., 2010, 12, 4949-4958
DOI: 10.1039/c001556c

J. Oscar C. Jiménez-Halla, Eduard Matito, Lluís Blancafort, Juvencio Robles, Miquel Solà
Tuning aromaticity in trigonal alkaline earth metal clusters and their alkali metal salts
J. Comput. Chem., 2009, 30, 2764-2776
DOI: 10.1002/jcc.21291

David Asturiol, Benjamin Lasorne, Michael A. Robb, Lluís Blancafort
Photophysics of the ,* and n,* States of Thymine: MS-CASPT2 Minimum-Energy Paths and CASSCF on-the-Fly Dynamics
J. Phys. Chem. A, 2009, 113, 10211-10218
DOI: 10.1021/jp905303g

Monika Kobyłecka, Annapaola Migani, David Asturiol, Janusz Rak, Lluís Blancafort
Benign Decay vs. Photolysis in the Photophysics and Photochemistry of 5-Bromouracil. A Computational Study
J. Phys. Chem. A, 2009, 113, 5489-5495
DOI: 10.1021/jp811330v

Quansong Li, Annapaola Migani, Lluís Blancafort
MS-CASPT2 Assignment of the UV/Vis Absorption Spectrum of Diazoquinones Undergoing the Photoinduced Wolff Rearrangement
J. Phys. Chem. A, 2009, 113, 9413-9417
DOI: 10.1021/jp904853c

Lluís Blancafort, Miquel Duran, Jordi Poater, Pedro Salvador, Sílvia Simon, Miquel Solà, Alexander A. Voityuk
Excess charge delocalization in organic and biological molecules: some theoretical notions
Theor Chem Acc, 2009, 123, 29-40
DOI: 10.1007/s00214-009-0538-8

Annapaola Migani, Lluís Blancafort, Michael A. Robb, Anthony D. DeBellis
An Extended Conical Intersection Seam Associated with a Manifold of Decay Paths: Excited-State Intramolecular Proton Transfer in
J. Am. Chem. Soc., 2008, 130, 6932-6933
DOI: 10.1021/ja8013924