D. Mendive-Tapia

发表

Controlling the mechanism of fulvene S(1)/S(0) decay: switching off the stepwise population transfer.

G. Worth, M. Robb, M. Bearpark, 2010, Physical chemistry chemical physics : PCCP.

Towards converging non-adiabatic direct dynamics calculations using frozen-width variational gaussian product basis functions.

G. Worth, M. Robb, M. Bearpark, 2012, The Journal of chemical physics.

N-confused porphyrin tautomers: lessons from density functional theory.

D. Jacquemin, D. Mendive-Tapia, Gabriel Marchand, 2015, Physical chemistry chemical physics : PCCP.

New insights into the by-product fatigue mechanism of the photo-induced ring-opening in diarylethenes.

M. Robb, M. Bearpark, D. Jacquemin, 2014, Physical chemistry chemical physics : PCCP.

Electron dynamics upon ionization: control of the timescale through chemical substitution and effect of nuclear motion.

M. Vacher, M. Robb, M. Bearpark, 2015, The Journal of chemical physics.

Fluorescence of the perylene radical cation and an inaccessible D(0)/D(1) conical intersection: An MMVB, RASSCF, and TD-DFT computational study.

M. Robb, M. Bearpark, D. Mendive-Tapia, 2010, The Journal of chemical physics.

How the conical intersection seam controls chemical selectivity in the photocycloaddition of ethylene and benzene.

J. J. Serrano-Pérez, M. Robb, M. Bearpark, 2013, The Journal of organic chemistry.

Accidental degeneracy in the spiropyran radical cation: charge transfer between two orthogonal rings inducing ultra-efficient reactivity.

W. Browne, D. Jacquemin, B. Lasorne, 2016, Physical chemistry chemical physics : PCCP.

Electronic control of initial nuclear dynamics adjacent to a conical intersection.

Morgane Vacher, Michael J Bearpark, Michael A Robb, 2015, The journal of physical chemistry. A.

The second-order Ehrenfest method

M. Vacher, M. Robb, M. Bearpark, 2014, Theoretical Chemistry Accounts.

Coupled electron-nuclear dynamics: charge migration and charge transfer initiated near a conical intersection.

M. Vacher, M. Robb, M. Bearpark, 2013, The Journal of chemical physics.

Femtosecond x-ray absorption spectroscopy of pyrazine at the nitrogen K-edge: on the validity of the Lorentzian limit

O. Vendrell, D. Mendive-Tapia, N. Huse, 2021, Journal of Physics B: Atomic, Molecular and Optical Physics.

Optimal Mode Combination in the Multiconfiguration Time-Dependent Hartree Method through Multivariate Statistics: Factor Analysis and Hierarchical Clustering.

H. Meyer, O. Vendrell, D. Mendive-Tapia, 2023, Journal of chemical theory and computation.

Quantum effects in ultrafast electron transfers within cryptochromes.

C. Meier, F. Gatti, F. Cailliez, 2016, Physical chemistry chemical physics : PCCP.

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

M. Robb, M. Paterson, M. Bearpark, 2010 .

Towards a systematic convergence of Multi-Layer (ML) Multi-Configuration Time-Dependent Hartree nuclear wavefunctions: The ML-spawning algorithm

H. Meyer, F. Gatti, D. Mendive-Tapia, 2017 .

Regularizing the MCTDH equations of motion through an optimal choice on-the-fly (i.e., spawning) of unoccupied single-particle functions.

H. Meyer, D. Mendive-Tapia, 2020, The Journal of chemical physics.

A curve-crossing model to rationalize and optimize diarylethene dyads† †Electronic supplementary information (ESI) available: Analytic expression for the energies of Fig. 3, complete table of tilt values for the hetero-dyads, orbital considerations for selected systems. See DOI: 10.1039/c5sc01960e

D. Jacquemin, B. Lasorne, D. Mendive-Tapia, 2015, Chemical science.

Nonequilibrium Fermi golden rule for electronic transitions through conical intersections.

M. Frisch, M. Robb, M. Bearpark, 2011, The Journal of chemical physics.

Rational Design of Phe‐BODIPY Amino Acids as Fluorogenic Building Blocks for Peptide‐Based Detection of Urinary Tract Candida Infections

M. Vendrell, D. Mendive-Tapia, M. Bromley, 2022, Angewandte Chemie.

Choosing RASSCF orbital active spaces for multiple electronic states

A. Thom, M. Bearpark, D. Mendive-Tapia, 2014 .

Coupling Molecular Systems with Plasmonic Nanocavities: A Quantum Dynamics Approach.

O. Vendrell, D. Mendive-Tapia, Z. Jamshidi, 2023, The journal of physical chemistry letters.

Time-Dependent Resonant Inelastic X-ray Scattering of Pyrazine at the Nitrogen K-Edge: A Quantum Dynamics Approach

O. Vendrell, D. Mendive-Tapia, N. Huse, 2024, Journal of chemical theory and computation.