fast ringpolymer molecular dynamics (Molecular Dynamics Inc)
86
Structured Review
Molecular Dynamics Inc
fast ringpolymer molecular dynamics
Fast Ringpolymer Molecular Dynamics, 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/ringpolymer+molecular+dynamics/dynamics+fast+molecular+ringpolymer/pm39772546-453-3-5
Average 86 stars, based on 1 article reviews
Fast Ringpolymer Molecular Dynamics, 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/ringpolymer+molecular+dynamics/dynamics+fast+molecular+ringpolymer/pm39772546-453-3-5
Average 86 stars, based on 1 article reviews
fast ringpolymer molecular dynamics - by Bioz Stars,
2026-09
86/100 stars
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other:Article Title: Recovering Marcus Theory Rates and Beyond without the Need for Decoherence Corrections: The Mapping Approach to Surface Hopping. Article Snippet: 2013, 139, 124102. (82) Chowdhury, S. N.; Huo, P. Coherent State Mapping RingPolymer Article Title: Incorporating Nuclear Quantum Effects in Molecular Dynamics with a Constrained Minimized Energy Surface. Article Snippet: New Stable and Article Title: Toward a Correct Description of Initial Electronic Coherence in Nonadiabatic Dynamics Simulations. Article Snippet: 2017, 482, 124−134. (79) Chowdhury, S. N.; Huo, P. Coherent State Mapping RingPolymer Article Title: Kinetic Study of the Gas-Phase O( 1 D) + CH 3 OH and O( 1 D) + CH 3 CN Reactions: Low-Temperature Rate Constants and Atomic Hydrogen Product Yields. Article Snippet: 2020, 22, 23609−23617. (33) Hickson, K. M.; Article Title: Nuclear Quantum Effects in H<sub>2</sub> Adsorption Dynamics on a Small Water Cluster Studied with Ring-Polymer Molecular Dynamics Simulations Article Snippet: Molecular hydrogen H2 is the most abundant molecule in dense interstellar clouds.. To understand the role of H2 in the chemical and physical processes in astrochemical modeling, understanding the sticking probabilities of H2 to the water ice surface is important.. In this work, we calculate H2 sticking probabilities for a small cluster consisting of eight water molecules using both the quantum ring-polymer molecular dynamics and classical molecular dynamics simulation methods to understand nuclear quantum effects in the H2 adsorption dynamics. Article Title: Kinetic Study of the Reactions of Ground State Atomic Carbon and Oxygen with Nitrogen Dioxide over the 50-296 K Temperature Range. Article Snippet: The kinetics of the reactions of nitrogen dioxide, NO2, with atomic oxygen and atomic carbon in their ground triplet states (3P) have been studied at room temperature and below using a supersonic flow (Laval nozzle) reactor.. O(3P) and C(3P) atoms (hereafter O and C respectively) were created in situ by the pulsed laser photolysis of the precursor molecules NO2 at 355 nm and CBr4 at 266 nm, respectively.. While the progress of the O + NO2 reaction was followed by detecting O atoms by a chemiluminescent tracer method, progress of the C + NO2 reaction was followed by detecting C atoms directly by vacuum ultraviolet laser-induced fluorescence at 116 nm. Article Title: Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: From Force Fields to Machine Learning Potentials. Article Snippet: In this section, we briefly describe the theoretical framework of the two methods for the inclusion of NQEs, namely, |