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

artículo científico publicado en 2019

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

artículo científico publicado en 2018

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

artículo científico publicado en 2017

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2019

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

artículo científico publicado en 2017

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

artículo científico publicado en 2022

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

artículo científico publicado en 2018

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