Molecular dynamics simulations of lanthanum chloride by deep learning potential

Computational Materials Science ◽

10.1016/j.commatsci.2021.111014 ◽

2021 ◽

pp. 111014

Author(s):

Taixi Feng ◽

Jia Zhao ◽

Wenshuo Liang ◽

Guimin Lu

Keyword(s):

Molecular Dynamics ◽

Deep Learning ◽

Molecular Dynamics Simulations ◽

Lanthanum Chloride ◽

Learning Potential ◽

Dynamics Simulations

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Molecular dynamics simulations of lithium superionic conductor Li10GeP2S12 using a machine learning potential

Solid State Ionics ◽

10.1016/j.ssi.2021.115567 ◽

2021 ◽

Vol 361 ◽

pp. 115567

Author(s):

Kazutoshi Miwa ◽

Ryoji Asahi

Keyword(s):

Machine Learning ◽

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Superionic Conductor ◽

Learning Potential ◽

Dynamics Simulations

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Molecular dynamics simulations with machine learning potential for Nb-doped lithium garnet-type oxide Li7−xLa3(Zr2−xNbx)O12

Physical Review Materials ◽

10.1103/physrevmaterials.2.105404 ◽

2018 ◽

Vol 2 (10) ◽

Author(s):

Kazutoshi Miwa ◽

Ryoji Asahi

Keyword(s):

Machine Learning ◽

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Learning Potential ◽

Lithium Garnet ◽

Dynamics Simulations

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Deep learning-driven molecular dynamics simulations of molten carbonates: 1. Local structure and transport properties of molten Li2CO3-Na2CO3 system

Ionics ◽

10.1007/s11581-021-04429-8 ◽

2022 ◽

Author(s):

Taixi Feng ◽

Bo Yang ◽

Guimin Lu

Keyword(s):

Molecular Dynamics ◽

Deep Learning ◽

Molecular Dynamics Simulations ◽

Transport Properties ◽

Local Structure ◽

Molten Carbonates ◽

Dynamics Simulations

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Deep Learning Unravels a Dynamic Hierarchy While Empowering Molecular Dynamics Simulations

Annalen der Physik ◽

10.1002/andp.201900526 ◽

2020 ◽

Vol 532 (3) ◽

pp. 1900526

Author(s):

Ariel Fernández

Keyword(s):

Molecular Dynamics ◽

Deep Learning ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations

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Predicting Small Molecule Transfer Free Energies by Combining Molecular Dynamics Simulations and Deep Learning

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.0c00318 ◽

2020 ◽

Vol 60 (11) ◽

pp. 5375-5381 ◽

Author(s):

W. F. Drew Bennett ◽

Stewart He ◽

Camille L. Bilodeau ◽

Derek Jones ◽

Delin Sun ◽

...

Keyword(s):

Molecular Dynamics ◽

Deep Learning ◽

Molecular Dynamics Simulations ◽

Small Molecule ◽

Free Energies ◽

Dynamics Simulations

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Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

Molecular Physics ◽

10.1080/002689700162045 ◽

2000 ◽

Vol 98 (11) ◽

pp. 701-707

Author(s):

Alessandro Sergi, Mauro Ferrario, Francesco Bu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Tracer diffusion in perfectly aligned liquid crystalline phases Kinetic theory and molecular dynamics simulations

Molecular Physics ◽

10.1080/00268979709482789 ◽

1997 ◽

Vol 91 (6) ◽

pp. 993-1003 ◽

Author(s):

ANJALI KHARE ◽

DAVID KOFKE ◽

GLENN EVANS

Keyword(s):

Molecular Dynamics ◽

Kinetic Theory ◽

Molecular Dynamics Simulations ◽

Liquid Crystalline ◽

Tracer Diffusion ◽

Crystalline Phases ◽

Liquid Crystalline Phases ◽

Dynamics Simulations

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ERRATUM Molecular dynamics simulations of liquid crystal phases using atomistic potentials

Molecular Physics ◽

10.1080/002689798167430 ◽

1998 ◽

Vol 95 (1) ◽

pp. 121-121

Author(s):

CARL MCBRIDE MARK R. WILSON JUDITH A. K.

Keyword(s):

Molecular Dynamics ◽

Liquid Crystal ◽

Molecular Dynamics Simulations ◽

Crystal Phases ◽

Dynamics Simulations ◽

Liquid Crystal Phases

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Nonequilibrium Molecular Dynamics Simulations of 3-Methylhexane: The Effect of Inter- and Intramolecular Potential Models on Simulated Viscosity

The Journal of Physical Chemistry A ◽

10.1021/jp971476g ◽

1997 ◽

Vol 101 (27) ◽

pp. 5026-5026

Author(s):

Maija Lahtela ◽

Tapani A. Pakkanen ◽

Richard L. Rowley

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Nonequilibrium Molecular Dynamics ◽

Potential Models ◽

Dynamics Simulations

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Assessment of all-atom potentials for modeling membranes: molecular dynamics simulations of solid and liquid alkanes and crystals of phospholipid fragments

Journal de Chimie Physique ◽

10.1051/jcp/1997941482 ◽

1997 ◽

Vol 94 ◽

pp. 1482-1502 ◽

Author(s):

DJ Tobias ◽

K Tu ◽

ML Klein

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations ◽

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