Grassmann Extrapolation of Density Matrices for Born–Oppenheimer Molecular Dynamics

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00751 ◽

2021 ◽

Author(s):

Étienne Polack ◽

Geneviève Dusson ◽

Benjamin Stamm ◽

Filippo Lipparini

Keyword(s):

Molecular Dynamics ◽

Density Matrices

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Nonequilibrium Molecular Dynamics

10.1017/9781139017848 ◽

2017 ◽

Author(s):

Billy D. Todd ◽

Peter J. Daivis

Keyword(s):

Molecular Dynamics ◽

Nonequilibrium Molecular Dynamics

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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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A molecular dynamics study of depolarized interaction induced light scattering in room temperature argon

Molecular Physics ◽

10.1080/00268979709482081 ◽

1997 ◽

Vol 92 (1) ◽

pp. 127-134 ◽

Author(s):

VICTOR TEBOUL

Keyword(s):

Molecular Dynamics ◽

Light Scattering ◽

Room Temperature

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Molecular dynamics of cyclohexane guest molecules in the cyclohexane/thiourea inclusion compound: an incoherent quasielastic neutron scattering investigation

Molecular Physics ◽

10.1080/00268979809482241 ◽

1998 ◽

Vol 93 (4) ◽

pp. 545-554 ◽

Author(s):

MATTHEW JONES ◽

FRANCOIS GUILLAUME ◽

KENNETH HARRIS ◽

ABIL ALIEV ◽

PASCALE GIRARD ◽

...

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Inclusion Compound ◽

Guest Molecules ◽

Quasielastic Neutron ◽

Quasielastic Neutron Scattering

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Conformational analysis of liquid dimethyl carbonate by molecular dynamics calculations

Molecular Physics ◽

10.1080/00268979809482199 ◽

1998 ◽

Vol 93 (1) ◽

pp. 153-158 ◽

Author(s):

OKIMASA OKADA

Keyword(s):

Molecular Dynamics ◽

Conformational Analysis ◽

Dimethyl Carbonate ◽

Molecular Dynamics Calculations

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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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Rotational dynamics and velocity segregation in plastic KCIO4: a molecular dynamics simulation

Molecular Physics ◽

10.1080/00268979809482256 ◽

1998 ◽

Vol 93 (5) ◽

pp. 703-711

Author(s):

F. AFFOUARD ◽

PH. DEPONDT

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Rotational Dynamics ◽

Dynamics Simulation

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Molecular dynamics simulation of the dynamics of supercooled silica

Philosophical Magazine B ◽

10.1080/014186398259374 ◽

1998 ◽

Vol 77 (2) ◽

pp. 297-303 ◽

Author(s):

J. Horbach, W. Kob, K. Binder

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation

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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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