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Updated: May 6, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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Exploring chemical reactivity through a combined conceptual DFT and ELF topology approach

Bastien Courbière1, Julien Pilmé2

  • 1Sorbonne Université, CNRS, Laboratoire de Chimie Théorique, 4, place Jussieu, Paris Cedex 05, 75052, France.

Journal of Molecular Modeling
|October 3, 2024
PubMed
Abstract

Keywords:
Chemical bondConceptual density functional theoryDual descriptorElectron localization functionLewis structureQuantum chemical topology

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