• Chimie

Laboratoire de chimie théorique | LCT

LCT

  • Unité mixte de recherche

Publié le 23/04/2020 - Mis à jour le 16/12/2024

Équipes

Pôle 1 : Méthodes et outils pour la chimie quantique

Pôle 2 : Modélisation des systèmes complexes

Direction

  • Jean-Philip Piquemal

Direction adjointe

  • Alexis Markovits

Administration

Tutelle hébergeante

  • Sorbonne Université

Autres tutelles

  • Centre National de la Recherche Scientifique | CNRS

Publications

  1. Publications LCT

Publications sur HAL - Archive ouverte

Toutes les publications sur HAL
  • Article dans une revue

Mass-dependent and independent isotopic fractionation in ozone — theoretical modeling of experimental data

Peter Reinhardt, François Robert

<div><p>An ad-hoc correction of classical-trajectory scattering simulations fully taking into account the quantummechanical principle of indiscernibility, produces a mass-independent isotope fractionation as observed in ozone.</p><p>Variations with respect to temperature are…

Chemical Physics Impact, 2026, 12, pp.101022. ⟨10.1016/j.chphi.2026.101022⟩. ⟨hal-05524544⟩

  • Pré-publication, Document de travail

Experimental Realization of the Markov Chain Monte Carlo Algorithm on a Quantum Computer

Baptiste Claudon, Sergi Ramos-Calderer, Jean-Philip Piquemal

Quantum algorithms present a quadratically improved complexity over classical ones for certain sampling tasks. For instance, the Quantum Amplitude Estimation (QAE) algorithm promises to speedup the estimation of the mean of certain functions, given access to the quantum state corresponding to the…

2026. ⟨hal-05544752⟩

  • Pré-publication, Document de travail

Faster Molecular Dynamics with Neural Network Potentials via Distilled Multiple Time-Stepping and Non-Conservative Forces

Nicolaï Gouraud, Côme Cattin, Thomas Plé, Olivier Adjoua, Louis Lagardère, Jean-Philip Piquemal

Following our previous work (J. Phys. Chem. Lett., 2026, 17, 5, 1288-1295), we propose the DMTS-NC approach, a distilled multi-time-step (DMTS) strategy using non conservative (NC) forces to further accelerate atomistic molecular dynamics simulations using foundation neural network models. There, a…

2026. ⟨hal-05514212⟩

  • Pré-publication, Document de travail

Do bonds need a name?: New classification of Non-Covalent Interactions

Katarzyna Kate Zator, Eline Desmedt, Mercedes Alonso, Julia Contreras-García

Non-covalent interactions (NCIs) span a wide range of electronic behaviours, yet traditional names such as hydrogen bond or halogen bond group are used for interactions with very different energetic origins. We propose that a more robust classification should rely on electronic characteristics in…

2026. ⟨hal-05505609⟩

Toutes les publications sur HAL

Contacts

Adresse physique

Laboratoire de Chimie Théorique, Campus Pierre et Marie Curie, Faculté des Sciences et Ingénierie - Sorbonne Université, Barre 12-13, 4e étage, 4 place Jussieu 75005 Paris
Adresse physique
Laboratoire de Chimie Théorique
Campus Pierre et Marie Curie
Faculté des Sciences et Ingénierie - Sorbonne Université
Barre 12-13, 4e étage
4 place Jussieu 75005 Paris
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