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Results: 92

Cristina Butchosa, Sílvia Simon, Lluís Blancafort, Alexander A. Voityuk
On the performance of the Kohn–Sham orbital approach in the calculation of electron transfer parameters. The three state model
Phys. Chem. Chem. Phys., 2014, 16, 17154-17162
DOI: 10.1039/c4cp02117g

Samantha Jenkins, Lluís Blancafort, Steven R. Kirk, Michael J. Bearpark
The response of the electronic structure to electronic excitation and double bond torsion in fulvene: a combined QTAIM, stress tensor and MO perspective
Phys. Chem. Chem. Phys., 2014, 16, 7115-7126
DOI: 10.1039/c4cp00003j

Quansong Li, Lluís Blancafort
A conical intersection model to explain aggregation induced emission in diphenyl dibenzofulvene
Chem. Commun., 2013, 49, 5966-5968
DOI: 10.1039/c3cc41730a

Sergi Ruiz-Barragan, Lluís Blancafort
Photophysics of fulvene under the non-resonant stark effect. Shaping the conical intersection seam
Faraday Discuss., 2013, 163, 497-512
DOI: 10.1039/c3fd20155d

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


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