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Results: 88

Huijing Li, Annapaola Migani, Lluís Blancafort, Quansong Li, Zesheng Li
Early events in the photochemistry of 5-diazo Meldrum’s acid: formation of a product manifold in C–N bound and pre-dissociated intersection seam regions
Phys. Chem. Chem. Phys., 2016, 18, 30785-30793
DOI: 10.1039/c6cp06290c

Sergi Ruiz-Barragan, Keiji Morokuma, Lluís Blancafort
Conical Intersection Optimization Using Composed Steps Inside the ONIOM(QM:MM) Scheme: CASSCF:UFF Implementation with Microiterations
J. Chem. Theory Comput., 2015, 11, 1585-1594
DOI: 10.1021/acs.jctc.5b00004

Quansong Li, Benedetta Mennucci, Michael A. Robb, Lluís Blancafort, Carles Curutchet
Polarizable QM/MM Multiconfiguration Self-Consistent Field Approach with State-Specific Corrections: Environment Effects on Cytosine Absorption Spectrum
J. Chem. Theory Comput., 2015, 11, 1674-1682
DOI: 10.1021/ct5010388

Francesca Peccati, Jordi Hernando, Lluís Blancafort, Xavier Solans-Monfort, Mariona Sodupe
Disaggregation-induced fluorescence enhancement of NIAD-4 for the optical imaging of amyloid-β fibrils
Phys. Chem. Chem. Phys., 2015, 17, 19718-19725
DOI: 10.1039/c5cp02728d

Lluís Blancafort
Photochemistry and Photophysics at Extended Seams of Conical Intersection
ChemPhysChem, 2014, 15, 3166-3181
DOI: 10.1002/cphc.201402359

Lluís Blancafort, Alexander A. Voityuk
Exciton delocalization, charge transfer, and electronic coupling for singlet excitation energy transfer between stacked nucleobases in DNA: An MS-CASPT2 study
J. Chem. Phys., 2014, 140, 095102
DOI: 10.1063/1.4867118

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

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