neural network based path integral molecular dynamics simulations (Molecular Dynamics Inc)

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Molecular Dynamics Inc neural network based path integral molecular dynamics simulations
Neural Network Based Path Integral Molecular Dynamics Simulations, 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/path+integral-based+simulations/dynamics+molecular+simulations/pm41770588-497-18-22
Average 86 stars, based on 1 article reviews

neural network based path integral molecular dynamics simulations - by Bioz Stars, 2026-11

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Article Title: Machine Learning-Accelerated Path Integral Molecular Dynamics and 13 C NMR Simulations Unlock New Insights into Quantum Effects in C 60 Fullerene.
Article Snippet: A definitive answer to the existence and magnitude of the negative thermal expansion (NTE) and the 13C nuclear magnetic resonance (NMR) signature in C60 fullerene has been previously demonstrated using quantum-mechanical treatments of thermal rovibrational motion.. This approach, while accurate, is computationally expensive, lacks the implementation of dispersion corrections, and is fundamentally limited to systems with welldefined equilibrium geometries and sufficiently strong restoring forces, making it inapplicable to weakly bound van der Waals complexes.. Alternative methods, such as ab initio path integral molecular dynamics (PIMD), are more flexible but remain computationally expensive, especially when combined with calculations of the 13C NMR parameters.

Spectroscopy:

Article Title: Relationship between x-ray emission and absorption spectroscopy and the local H-bond environment in water.
Article Snippet: .. 138, 214504 (2013)] The Journal of Chemical Physics 148, 137101 (2018); 10.1063/1.5029463 Communication: Relationship between local structure and the stability of water in hydrophobic confinement The Journal of Chemical Physics 147, 241102 (2017); 10.1063/1.5013253 Equilibration and analysis of first-principles molecular dynamics simulations of water The Journal of Chemical Physics 148, 124501 (2018); 10.1063/1.5018116 Microscopic structural descriptor of liquid water The Journal of Chemical Physics 148, 124503 (2018); 10.1063/1.5024565 Ice nucleation rates near 225 K The Journal of Chemical Physics 148, 084501 (2018); 10.1063/1.5019362 Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function The Journal of Chemical Physics 147, 244504 (2017); 10.1063/1.5006480 THE JOURNAL OF CHEMICAL PHYSICS 148, 144507 (2018) Relationship between x-ray emission and absorption spectroscopy and the local H-bond environment in water Iurii Zhovtobriukh,1 Nicholas A. Besley,2 Thomas Fransson,3,a) Anders Nilsson,1 and Lars G. M. Pettersson1,b) 1FYSIKUM, Stockholm University, Albanova University Center, SE-106 91 Stockholm, Sweden 2School of Chemistry, The University of Nottingham, University Park, Nottingham NG72RD, United Kingdom 3Stanford PULSE Institute, SLAC National Accelerator Laboratory, Menlo Park, California 94025, USA (Received 16 October 2017; accepted 12 March 2018; published online 10 April 2018) The connection between specific features in the water X-ray absorption spectrum and X-ray emission spectrum (XES) and the local H-bond coordination is studied based on structures obtained from path-integral molecular dynamics simulations using either the opt-PBE-vdW density functional or the MB-pol force field. ..

Functional Assay:

Polymer:

Article Title: An efficient algorithm for capturing quantum effects in classical reactive scattering: application to D + H+3 → H 2 D + + H.
Article Snippet: .. Alternatively, path integral based methods, such as Ring Polymer Molecular Dynamics (RPMD), where quantum effects are included in an approximate but generally accurate way, have been extremely effective for many systems and are much more tractable.4–8 However, complex forming reactions, such as the title reaction, can lead to spurious resonances in RPMD trajectories and loss of accuracy.9 State-resolved product distributions, which may be challenging for RPMD, can in addition be determined with the QCT-based Gaussian binning (GB) method we describe here.10,11 The new method is general, but we demonstrate it on the title system of critical interest in the astrophysical community.12,13 H+3 is probably the most abundant molecular ion in the interstellar medium. ..

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