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Molecular Dynamics Inc transferable reactive molecular dynamics models
Transferable Reactive Molecular Dynamics Models, supplied by Molecular Dynamics Inc, used in various techniques. Bioz Stars score: 86/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/system+dynamics+model/dynamics+molecular+reactive/pm41889323-365-2-4
Average 86 stars, based on 1 article reviews
transferable reactive molecular dynamics models - by Bioz Stars, 2026-10
86/100 stars

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Article Title: Thermal Decomposition Mechanism of β-HMX under Irradiation Damage Based on Molecular Dynamics Simulations
Article Snippet: Thermal Decomposition Mechanism of Cl-20 at Different Temperatures by Reaxff Reactive Molecular Dynamics Simulations.

Article Title: Hydration-Controlled Proton Transport in Respiratory Complex I.
Article Snippet: Accurate pKa Calculations in Proteins with Reactive Molecular Dynamics Provide Physical Insight Into the Electrostatic Origins of Their Values.

Article Title: Thermal Decomposition Mechanism of β-HMX under Irradiation Damage Based on Molecular Dynamics Simulations
Article Snippet: Thermal Decomposition Mechanism of β-HMX under High Pressures via ReaxFF Reactive Molecular Dynamics Simulations.

Article Title: Environment-Dependent Wear Mechanisms of Diamond-Like Carbon/Fe Interface under H 2 O and HNO 3 Aqueous Environments: A Reactive Molecular Dynamics Study.
Article Snippet: A 2003, 107 (19), 3803−3811. (15) Yeon, J.; van Duin, A. C. T.; Kim, S. H. Effects of Water on Tribochemical Wear of Silicon Oxide Interface: Molecular Dynamics (MD) Study with Reactive Force Field (ReaxFF).

Article Title: StereoMolGraph: Stereochemistry-Aware Molecular and Reaction Graphs.
Article Snippet: Conventional molecular graphs are often unable to reliably encode stereochemistry, especially for symmetric molecules, nontetrahedral centers, and transition states.. To overcome this, we present StereoMolGraph, an open-source Python library implementing a stereochemistry-aware graph representation for molecules and condensed graphs of reactions.. Our method uses permutation-invariant local stereodescriptors, grounded in group theory, to provide an extensible representation of chirality.

Article Title: Mechanistic investigation of combustion suppression in lithium-ion electrolytes by ferrocenecarboxylic acid via ReaxFF MD and TG-FTIR-GC/MS
Article Snippet: Lithium-ion batteries possess high energy density and long lifespan but are vulnerable to thermal runaway due to the flammability of carbonate-based electrolytes.. Once ignition occurs, rapid heat release can trigger catastrophic failure.. In this study, the post-ignition suppression mechanism of ferrocenecarboxylic acid on burning ethylene carbonate was investigated using ReaxFF-MD simulations combined with TG–FTIR–GC/MS analysis.

Functional Assay:

Article Title: Hydration-Controlled Proton Transport in Respiratory Complex I.
Article Snippet: .. Accurate and Transferable Reactive Molecular Dynamics Models from Cons trained Density Functional Theory. ..



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