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95Mo nuclear magnetic resonance parameters of molybdenum hexacarbonyl from density functional theory: appraisal of computational and geometrical parameters
National licenceRoyal Society of Chemistry | 2011| -
Ab Initio Molecular Dynamics Study of the Mechanism of Proton Recombination with a Weak Base
American Chemical Society | 2014| -
Ab Initio Quality NMR Parameters in Solid-State Materials Using a High-Dimensional Neural-Network Representation
American Chemical Society | 2016| -
Ab Initio Quality NMR Parameters in Solid-State Materials Using a High-Dimensional Neural-Network Representation
Online Contents | 2016|Contributors: Cuny, Jérôme -
Accurate SCC-DFTB Parametrization of Liquid Water with Improved Atomic Charges and Iterative Boltzmann Inversion
American Chemical Society | 2023| -
Benchmarking Density Functional Based Tight-Binding for Silver and Gold Materials: From Small Clusters to Bulk
American Chemical Society | 2016| -
Cationic Methylene–Pyrene Isomers and Isomerization Pathways: Finite Temperature Theoretical Studies
American Chemical Society | 2015| -
Collision-induced dissociation of protonated uracil water clusters probed by molecular dynamics simulations
Royal Society of Chemistry | 2021| -
Density-functional tight-binding: basic concepts and applications to molecules and clusters
Free accessTaylor & Francis Verlag | 2020| -
Desorption Mechanism of a Pesticide from a Hydrated Calcium Montmorillonite Unraveled by Molecular Dynamics Simulations
American Chemical Society | 2023| -
Desymmetrised pentaporphyrinic gears mounted on metallo-organic anchors
Free accessRoyal Society of Chemistry | 2021|
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