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List of works by Lluís Blancafort

A Valence Bond Description of the Prefulvene Extended Conical Intersection Seam of Benzene

scientific article published on 19 September 2012

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

scientific article published on 01 July 2013

A global picture of the S1/S0 conical intersection seam of benzene

scientific article published in November 2010

A new twist in the photophysics of the GFP chromophore: a volume-conserving molecular torsion couple.

scientific article published on 10 January 2018

A non-adiabatic quantum-classical dynamics study of the intramolecular excited state hydrogen transfer in ortho-nitrobenzaldehyde

article

An extended conical intersection seam associated with a manifold of decay paths: excited-state intramolecular proton transfer in O-hydroxybenzaldehyde

scientific article published on 13 May 2008

An nπ* gated decay mediates excited-state lifetimes of isolated azaindoles

scientific article published on 13 August 2020

Automatic generation of active coordinates for quantum dynamics calculations: application to the dynamics of benzene photochemistry

scientific article published in March 2008

Benign decay vs. photolysis in the photophysics and photochemistry of 5-bromouracil. A computational study

scientific article published in May 2009

CASSCF/CAS-PT2 study of hole transfer in stacked DNA nucleobases

scientific article published in May 2006

Chapter 3 The breakdown of the maximum hardness and minimum polarizability principles for nontotally symmetric vibrations

article

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

scientific article published on 7 February 2013

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

scientific article published on 6 March 2015

Conical intersections: A perspective on the computation of spectroscopic Jahn-Teller parameters and the degenerate 'intersection space'.

scientific article published in May 2005

Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations

scientific article published on 20 November 2017

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

scientific article published in July 2015

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

scientific article published on November 2016

Effects of Intra- and Intermolecular Hydrogen Bonding on O-H Bond Photodissociation Pathways of a Catechol Derivative

scientific article published on 01 June 2019

Electronic states of o-nitrobenzaldehyde: a combined experimental and theoretical study

scientific article published on 21 May 2008

Energetics of Cytosine Singlet Excited-State Decay Paths-A Difficult Case for CASSCF and CASPT2†

scientific article published on 01 May 2007

Evaluation of the Analogy between Exceptions to the Generalized Maximum Hardness Principle for Non-Totally-Symmetric Vibrations and the Pseudo-Jahn−Teller Effect

Excess charge delocalization in organic and biological molecules: some theoretical notions

Excited-state potential energy surface for the photophysics of adenine

scientific article published in January 2006

Exciton delocalization, charge transfer, and electronic coupling for singlet excitation energy transfer between stacked nucleobases in DNA: An MS-CASPT2 study

scientific article published on 01 March 2014

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

scientific article

Exploring Potential Energy Surfaces for Aggregation‐Induced Emission—From Solution to Crystal

article

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

Intramolecular Electron Transfer: Independent (Ground State) Adiabatic (Chemical) and Nonadiabatic Reaction Pathways in Bis(hydrazine) Radical Cations

article published in 2000

Intramolecular electron transfer in bis(methylene) adamantyl radical cation: a case study of diabatic trapping

scientific article

Irreversible phototautomerization of o-phthalaldehyde through electronic relocation

scientific article published on 28 March 2012

Local Excitation of the 5-Bromouracil Chromophore in DNA. Computational and UV Spectroscopic Studies

scientific article published on 28 March 2011

Locating Cytosine Conical Intersections by Laser Experiments and Ab Initio Calculations

scientific article published on 10 April 2020

MS-CASPT2 Assignment of the UV/Vis Absorption Spectrum of Diazoquinones Undergoing the Photoinduced Wolff Rearrangement

scientific article published on 04 August 2009

MS-CASPT2 Study of Hole Transfer in Guanine–Indole Complexes Using the Generalized Mulliken–Hush Method: Effective Two-State Treatment

scientific article published on 03 July 2012

MS-CASPT2 calculation of excess electron transfer in stacked DNA nucleobases

scientific article published on 8 May 2007

Mechanism of an Exceptional Class of Photostabilizers: A Seam of Conical Intersection Parallel to Excited State Intramolecular Proton Transfer (ESIPT) ino-Hydroxyphenyl-(1,3,5)-triazine

scientific article published on 01 August 2005

Modeling thymine photodimerizations in DNA: mechanism and correlation diagrams

scientific article published on 6 November 2007

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

scientific article published on 26 April 2016

New Algorithms for Optimizing and Linking Conical Intersection Points

scientific article published in February 2008

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

scientific article published on 10 July 2014

Photochemistry and photophysics at extended seams of conical intersection.

scientific article

Photochemistry and photophysics of the amino and imino tautomers of 1-methylcytosine: tautomerisation as a side product of the radiationless decay

scientific article published on 01 August 2013

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

scientific article published in January 2013

Photophysics of the pi,pi* and n,pi* states of thymine: MS-CASPT2 minimum-energy paths and CASSCF on-the-fly dynamics

scientific article published in September 2009

Picosecond Switchable Azo Dyes

scientific article published on 09 May 2019

Planarizing cytosine: The S1 state structure, vibrations, and nonradiative dynamics of jet-cooled 5,6-trimethylenecytosine

scientific article published in June 2017

Polarizable QM/MM Multiconfiguration Self-Consistent Field Approach with State-Specific Corrections: Environment Effects on Cytosine Absorption Spectrum

scientific article published on 4 March 2015

Pseudo-Jahn−Teller Effect as the Origin of the Exalted Frequency of the b2uKekulé Mode in the 11B2uExcited State of Benzene

scientific article published on 01 October 2006

Quadratic Description of Conical Intersections: Characterization of Critical Points on the Extended Seam

scientific article published on 28 February 2007

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

scientific article published on March 2016

Quantum dynamics study of fulvene double bond photoisomerization: the role of intramolecular vibrational energy redistribution and excitation energy

scientific article

Quenching of tryptophan (1)(pi,pi*) fluorescence induced by intramolecular hydrogen abstraction via an aborted decarboxylation mechanism

scientific article published in June 2002

Role of Hyperconjugation in the 1,2-Shift Reactivity of Bicyclo[2.1.0]pentane and Cyclopropane Radical Cations: A Computational Study

scientific article published on 18 October 2012

Self-Assembled Cofacial Zinc-Porphyrin Supramolecular Nanocapsules as Tuneable 1 O2 Photosensitizers.

scientific article

Singlet excited-state dynamics of 5-fluorocytosine and Cytosine: an experimental and computational study

scientific article

Synthesis and Isomeric Analysis of Ru(II) Complexes Bearing Pentadentate Scaffolds

scientific article published on 7 October 2016

The Effect of Conjugation on the Competition between Internal Conversion and Electron Detachment: A Comparison between Green Fluorescent and Red Kaede Protein Chromophores.

scientific article

The Valence Isomerization of Cyclooctatetraene to Semibullvalene

scientific article published on 01 June 2000

The curvature of the conical intersection seam: an approximate second-order analysis

scientific article published in December 2004

The excited-state structure, vibrations, lifetimes, and nonradiative dynamics of jet-cooled 1-methylcytosine.

scientific article published in October 2016

The response of the electronic structure to electronic excitation and double bond torsion in fulvene: a combined QTAIM, stress tensor and MO perspective

scientific article published on 12 March 2014

Theoretical Study of the 1,2 Rearrangement of Housane Radical Cations: Key Role of a Transient Cyclopentane-1,3-diyl Intermediate

scientific article published in 1999

Theoretical study of benzotriazole UV photostability: ultrafast deactivation through coupled proton and electron transfer triggered by a charge-transfer state

scientific article published in March 2004

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

scientific article

Thermally induced hopping model for long-range triplet excitation energy transfer in DNA.

scientific article published in February 2018

Triplet Mediated C-N Dissociation versus Internal Conversion in Electronically Excited N-Methylpyrrole.

scientific article published on 18 March 2016

Triplet-state formation along the ultrafast decay of excited singlet cytosine

scientific article published in February 2005

Tuning aromaticity in trigonal alkaline earth metal clusters and their alkali metal salts

scientific article published on 01 December 2009

Ultrafast above-threshold dynamics of the radical anion of a prototypical quinone electron-acceptor.

scientific article published on 7 July 2013

Ultrafast decay of electronically excited singlet cytosine via a pi,pi* to n(O),pi* state switch

scientific article

Ultrafast irreversible phototautomerization of o-nitrobenzaldehyde

scientific article published on 06 May 2011

Water effect on the excited-state decay paths of singlet excited cytosine

Wave Packet Dynamics at an Extended Seam of Conical Intersection: Mechanism of the Light-Induced Wolff Rearrangement.

scientific article

What Controls Photocatalytic Water Oxidation on Rutile TiO2(110) under Ultra-High-Vacuum Conditions?

scientific article published on 3 August 2017

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