David Lauvergnat

Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 14

Top Topics

Density Functional Theory

Electron Transfer

Diabetic Retinopathy

Preterm Infants

Top Venues

The Journal of chemical physics

Physical chemistry chemical physics : PCCP

Journal of chemical theory and computation

Philosophical transactions. Series A, Mathematical, physical, and engineering sciences

This page only lists publications with an associated author ORCID identifier.

Publications

Frederik Bader, David Lauvergnat, Ove Christiansen
Efficient vibrationally correlated calculations using n -mode expansion-based kinetic energy operators. Physical chemistry chemical physics : PCCP (2024)
Frederik Bader, David Lauvergnat, Ove Christiansen
Efficient vibrationally correlated calculations using n -mode expansion-based kinetic energy operators. Physical chemistry chemical physics : PCCP 26 (15) (2024)
Evaristo Villaseco Arribas, Lea Maria Ibele, David Lauvergnat, Neepa T Maitra, Federica Agostini
Significance of Energy Conservation in Coupled-Trajectory Approaches to Nonadiabatic Dynamics. Journal of chemical theory and computation (2023)
Ahai Chen, David M Benoit, Yohann Scribano, André Nauts, David Lauvergnat
Smolyak Algorithm Adapted to a System-Bath Separation: Application to an Encapsulated Molecule with Large-Amplitude Motions. Journal of chemical theory and computation 18 (7) (2022)
Emanuele Marsili, Federica Agostini, André Nauts, David Lauvergnat
Quantum dynamics with curvilinear coordinates: models and kinetic energy operator. Philosophical transactions. Series A, Mathematical, physical, and engineering sciences 380 (2223) (2022)
Francesco Talotta, David Lauvergnat, Federica Agostini
Describing the photo-isomerization of a retinal chromophore model with coupled and quantum trajectories. The Journal of chemical physics 156 (18) (2022)
Lucien Dupuy, Francesco Talotta, Federica Agostini, David Lauvergnat, Bill Poirier, Yohann Scribano
Adiabatic and Nonadiabatic Dynamics with Interacting Quantum Trajectories. Journal of chemical theory and computation 18 (11) (2022)
Markus Schröder, Fabien Gatti, David Lauvergnat, Hans-Dieter Meyer, Oriol Vendrell
The coupling of the hydrated proton to its first solvation shell. Nature communications 13 (1) (2022)
Francesco Talotta, Sabine Morisset, Nathalie Rougeau, David Lauvergnat, Federica Agostini
Electronic Structure and Excited States of the Collision Reaction O(3P) + C2H4: A Multiconfigurational Perspective. The journal of physical chemistry. A 125 (28) (2021)
Peter M Felker, David Lauvergnat, Yohann Scribano, David M Benoit, Zlatko Bačić
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. The Journal of chemical physics 151 (12) (2019)
Benjamin Gonon, Benjamin Lasorne, Gabriel Karras, Loïc Joubert-Doriol, David Lauvergnat, Franck Billard, Bruno Lavorel, Olivier Faucher, Stéphane Guérin, Edouard Hertz, Fabien Gatti
A generalized vibronic-coupling Hamiltonian for molecules without symmetry: Application to the photoisomerization of benzopyran. The Journal of chemical physics 150 (12) (2019)
Benjamin Gonon, Aurelie Perveaux, Fabien Gatti, David Lauvergnat, Benjamin Lasorne
On the applicability of a wavefunction-free, energy-based procedure for generating first-order non-adiabatic couplings around conical intersections. The Journal of chemical physics 147 (11) (2018)
Aurelie Perveaux, Maxime Lorphelin, Benjamin Lasorne, David Lauvergnat
Fast and slow excited-state intramolecular proton transfer in 3-hydroxychromone: a two-state story? Physical chemistry chemical physics : PCCP 19 (9) (2018)
Anna Powers, Yohann Scribano, David Lauvergnat, Elsy Mebe, David M Benoit, Zlatko Bačić
The effect of the condensed-phase environment on the vibrational frequency shift of a hydrogen molecule inside clathrate hydrates. The Journal of chemical physics 148 (14) (2018)