Browsing by Author "Blancafort San José, Lluís"
orcId Blancafort San José, Lluís​ researcherId Blancafort San José, Lluís​ scopusId Blancafort San José, Lluís​ ​

A new efficient approach to the direct restricted active space self-consistent field method

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

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

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

New algorithms for optimizing and linking conical intersection points

Basis set superposition error effects, excited-state potential energy surface and photodynamics of thymine

Thesis open access ​

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

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

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

Role of hyperconjugation in the 1,2-shift reactivity of bicyclo[2.1.0]pentane and cyclopropane radical cations: A computational study

A valence bond description of the prefulvene extended conical intersection seam of benzene

Photophysics of fulvene under the non-resonant stark effect: shaping the conical intersection seam

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

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

Conical intersection optimization based on a double Newton-Raphson algorithm using composed steps

Photochemistry and Photophysics at Extended Seams of Conical Intersection

Article embargoed access ​

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

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

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

Modelling of potential energy surfaces for photochemistry: conical intersections and application to optical control

Thesis open access ​

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Polarizable QM/MM multiconfiguration self-consistent field approach with state-specific corrections: Environment effects on cytosine absorption spectrum

Conical intersection optimization using composed steps inside the ONIOM(QM:MM) scheme: CASSCF:UFF implementation with microiterations

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

Triplet Mediated C−N Dissociation versus Internal Conversion in Electronically Excited N‑Methylpyrrole