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Development of Interatomic ReaxFF Potentials for Au–S–C–H Systems
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Low temperature crystal structure of polyethylene: Results from a neutron diffraction study and from potential energy calculations
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Model studies of the chemisorption of hydrogen and oxygen on the Au (1 0 0) surface
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VMD: Visual molecular dynamics
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A study of 1-decanethiol self-assembly on gold electrodes by computer simulation
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FAB Mass Spectrometry of Au25(SR)18 Nanoparticles
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Self-Assembled Monolayers of Thiolates on Metals as a Form of Nanotechnology
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Comparison of Cluster and Infinite Crystal Calculations on Zeolites with the Electronegativity Equalization Method (EEM)
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Temperature-dependent kinetics studies of the reactions bromine atom(2P3/2) + hydrogen sulfide .tautm. mercapto + hydrogen bromide and bromine atom(2P3/2) + methanethiol .tautm. methylthiol + hydrogen bromide. Heats of formation of mercapto and methylthio radicals
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Electronegativity-equalization method for the calculation of atomic charges in molecules
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The “Staple” Motif: A Key to Stability of Thiolate-Protected Gold Nanoclusters
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Atomistic Structure for Self-Assembled Monolayers of Alkanethiols on Au(111) Surfaces
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ReaxFF: A Reactive Force Field for Hydrocarbons
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Coverage-Dependent Adsorption of CH3S and (CH3S)2 on Au(111): a Density Functional Theory Study
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Development of the ReaxFF Reactive Force Field for Describing Transition Metal Catalyzed Reactions, with Application to the Initial Stages of the Catalytic Formation of Carbon Nanotubes
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Polymerization at the Alkylthiolate−Au(111) Interface
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ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation
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Theoretical Study of the Thermochemistry of Sulfur Molecular Crystals. I. Method and Application to α- and 1D-Polymerized Sulfurs
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Photoemission core-level shifts reveal the thiolate-Au(111) interface
inferredcites →https://doi.org/10.1103/physrevlett.102.126101openalex-snapshot
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inferredcites →https://doi.org/10.1103/physrevlett.97.166102openalex-snapshot
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inferredcites →https://doi.org/10.1103/physrevlett.98.016102openalex-snapshot
Structure of a CH3S Monolayer on Au(111) Solved by the Interplay between Molecular Dynamics Calculations and Diffraction Measurements
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Introduction to Solid State Physics
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Structure of a Thiol Monolayer-Protected Gold Nanoparticle at 1.1 A Resolution
inferredcites →https://doi.org/10.1126/science.1158532openalex-snapshot
X-ray Diffraction and Computation Yield the Structure of Alkanethiols on Gold(111)
inferredcites →https://doi.org/10.1140/epjb/e2008-00378-3openalex-snapshot
Development of a ReaxFF description for gold
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CRC Handbook of Chemistry and Physics
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On the Mechanical Properties and Fracture Patterns of Biphenylene-Based Nanotubes: A Reactive Molecular Dynamics Study
inferred← citeshttps://doi.org/10.3390/c11030059openalex-snapshot
In Silico Exfoliation of ReaxFF Graphite—Temperature, Speed, Angle Dependence, and the Effect of Gold Overlayer
inferred← citeshttps://doi.org/10.48550/arxiv.1910.02443openalex-snapshot
Variability of the thermal conductance of gold-alkane-gold single-molecule junctions studied using ab-initio and molecular dynamics approaches
inferred← citeshttps://doi.org/10.70675/252cc798zd34ez4b27z8518za7996fee9dfbopenalex-snapshot
Étude par simulation à l'échelle atomique des mécanismes de diffusion de l'hydrogène dans le volume et les joints de grains de la zircone monoclinique
inferred← citeshttps://doi.org/10.70675/5999f819z257dz40d1zacbazf5c18de02ae1openalex-snapshot
Multi-level modeling of gold nanoparticles in various environment : a theoretical approach
inferred← citeshttps://doi.org/10.70675/9ba1a06cz6cb4z4ef3z8d12z6d610f59ae88openalex-snapshot
Use of reactive force fields for the simulation of metallic nanoparticles
inferred← citeshttps://doi.org/10.70675/a9c4ad58z132ez4e50z85dcz62e8ab243c52openalex-snapshot
Nanoparticules protégées d'Or et d'Argent : de la compréhension des interactions métal-ligand à l'échelle quantique vers la modélisation atomistique
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