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Results: 88

Sergi Ruiz-Barragan, Michael A. Robb, Lluís Blancafort
Conical Intersection Optimization Based on a Double NewtonRaphson Algorithm Using Composed Steps
J. Chem. Theory Comput., 2013, 9, 1433-1442
DOI: 10.1021/ct301059t

Daniel A. Horke, Quansong Li, Lluís Blancafort, Jan R. R. Verlet
Ultrafast above-threshold dynamics of the radical anion of a prototypical quinone electron-acceptor
Nature Chem, 2013, 5, 711-717
DOI: 10.1038/NCHEM.1705

Quansong Li, Lluís Blancafort
Photochemistry and photophysics of the amino and imino tautomers of 1-methylcytosine: tautomerisation as a side product of the radiationless decay
Photochem. Photobiol. Sci., 2013, 12, 1401-1408
DOI: 10.1039/c3pp50061f

Lluís Blancafort, Michael A. Robb
A Valence Bond Description of the Prefulvene Extended Conical Intersection Seam of Benzene
J. Chem. Theory Comput., 2012, 8, 4922-4930
DOI: 10.1021/ct300625u

Lluís Blancafort, Ffrancon Williams
Role of Hyperconjugation in the 1,2-Shift Reactivity of Bicyclo[2.1.0]pentane and Cyclopropane Radical Cations: A Computational Study
J. Phys. Chem. A, 2012, 116, 10607-10614
DOI: 10.1021/jp307532b

Cristina Butchosa, Sílvia Simon, Lluís Blancafort, Alexander A. Voityuk
MS-CASPT2 Study of Hole Transfer in GuanineIndole Complexes Using the Generalized MullikenHush Method: Effective Two-State Treatment
J. Phys. Chem. B, 2012, 116, 7815-7820
DOI: 10.1021/jp303675h

Quansong Li, Annapaola Migani, Lluís Blancafort
Wave Packet Dynamics at an Extended Seam of Conical Intersection: Mechanism of the Light-Induced Wolff Rearrangement
J. Phys. Chem. Lett., 2012, 3, 1056-1061
DOI: 10.1021/jz300235z

Quansong Li, Annapaola Migani, Lluís Blancafort
Irreversible phototautomerization of o-phthalaldehyde through electronic relocation
Phys. Chem. Chem. Phys., 2012, 14, 6561-6568
DOI: 10.1039/c2cp40359e

Annapaola Migani, Verónica Leyva, Ferran Feixas, Thomas Schmierer, Peter Gilch, Inés Corral, Leticia González, Lluís Blancafort
Ultrafast irreversible phototautomerization of o-nitrobenzaldehyde
Chem. Commun., 2011, 47, 6383-6385
DOI: 10.1039/c1cc11085c

Lluís Blancafort, Fabien Gatti, Hans-Dieter Meyer
Quantum dynamics study of fulvene double bond photoisomerization: The role of intramolecular vibrational energy redistribution and excitation energy
J. Chem. Phys., 2011, 135, 134303
DOI: 10.1063/1.3643767

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