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List of works by David Lauvergnat

A generalized vibronic-coupling Hamiltonian for molecules without symmetry: Application to the photoisomerization of benzopyran

scientific article published on 01 March 2019

Does cage quantum delocalisation influence the translation–rotational bound states of molecular hydrogen in clathrate hydrate?

scientific article published on 01 December 2018

Fast and slow excited-state intramolecular proton transfer in 3-hydroxychromone: a two-state story?

scientific article published on 16 February 2017

First-principles description of intra-chain exciton migration in an oligo(para-phenylene vinylene) chain. I. Generalized Frenkel-Holstein Hamiltonian

scientific article published on 01 May 2020

H2, HD, and D2 in the small cage of structure II clathrate hydrate: Vibrational frequency shifts from fully coupled quantum six-dimensional calculations of the vibration-translation-rotation eigenstates

scientific article published on 01 April 2019

Intramolecular stretching vibrational states and frequency shifts of (H2)2 confined inside the large cage of clathrate hydrate from an eight-dimensional quantum treatment using small basis sets

scientific article published on 01 September 2019

On the applicability of a wavefunction-free, energy-based procedure for generating first-order non-adiabatic couplings around conical intersections.

scientific article published in September 2017

Smolyak Algorithm Adapted to a System–Bath Separation: Application to an Encapsulated Molecule with Large-Amplitude Motions

scientific article published on 18 May 2022

The effect of the condensed-phase environment on the vibrational frequency shift of a hydrogen molecule inside clathrate hydrates.

scientific article published in April 2018

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