LluÍs Blancafort

All papers authored by LluÍs Blancafort

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2018 Christopher Grieco, Forrest R. Kohl, Yuyuan Zhang, Sangeetha Natarajan, Lluís Blancafort

, Bern Kohler

Intermolecular Hydrogen Bonding Modulates O-H Photodissociation in Molecular Aggregates of a Catechol Derivative

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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

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Xing-Liang Peng, Annapaola Migani

, Quan-Song Li, Ze-Sheng Li

, Lluís Blancafort

Theoretical study of non-Hammett vs. Hammett behaviour in the thermolysis and photolysis of arylchlorodiazirines

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2017 Lluís Blancafort

, Alexander A. Voityuk

Direct Estimation of the Transfer Integral for Photoinduced Electron Transfer from TD DFT calculations

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2016 Annapaola Migani, Lluís Blancafort

Excitonic Interfacial Proton-Coupled Electron Transfer Mechanism in the Photocatalytic Oxidation of Methanol to Formaldehyde on TiO2(110)

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Quansong Li, Angelo Giussani, Javier Segarra-Martí, Artur Nenov, Ivan Rivalta

, Alexander A. Voityuk

, Shaul Mukamel, Daniel Roca-Sanjuán

, Marco Garavelli

, Lluís Blancafort

Multiple Decay Mechanisms and 2D-UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine-Uracil Monophosphate

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Roberto Improta, Fabrizio Santoro, Lluís Blancafort

Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases

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Xing-Liang Peng, Sergi Ruiz-Barragan, Ze-Sheng Li, Quan-Song Li, Lluís Blancafort

Restricted access to a conical intersection to explain aggregation induced emission in dimethyl tetraphenylsilole

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This paper was not found in any repository; the policy of its publisher is unknown or unclear.

2015 Sergi Ruiz-Barragan, Keiji Morokuma, Lluís Blancafort

Conical Intersection Optimization Using Composed Steps Inside the ONIOM(QM:MM) Scheme: CASSCF:UFF Implementation with Microiterations

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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

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Francesca Peccati

, Jordi Hernando, Lluis Blancafort

, Mariona Sodupe, Xavier Solans-Monfort

Disaggregation-induced fluorescence enhancement of NIAD-4 for the optical imaging of amyloid-β fibrils

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2014 Lluís Blancafort

Photochemistry and Photophysics at Extended Seams of Conical Intersection

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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

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C. Butchosa, S. Simon, L. Blancafort

, A. A. Voityuk

On the performance of the Kohn–Sham orbital approach in the calculation of electron transfer parameters. The three state model

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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

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2013 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.

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Sergi Ruiz-Barragan, Michael A. Robb, Lluís Blancafort

Conical Intersection Optimization Based on a Double Newton–Raphson Algorithm Using Composed Steps

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Sergi Ruiz-Barragan, Lluís Blancafort

Photophysics of fulvene under the non-resonant stark effect. Shaping the conical intersection seam

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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

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Quansong Li, Lluís Blancafort

A conical intersection model to explain aggregation induced emission in diphenyl dibenzofulvene

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All papers authored by LluÍs Blancafort