Influence of thermostats on the calculations of heat capacities from Born-Oppenheimer molecular dynamics simulations

Gabriel U. Gamboa; José M. Vásquez-Pérez; Patrizia Calaminici; Andreas M. Köster

doi:10.1002/qua.22518

Influence of thermostats on the calculations of heat capacities from Born-Oppenheimer molecular dynamics simulations

International Journal of Quantum Chemistry ◽

10.1002/qua.22518 ◽

2010 ◽

Vol 110 (12) ◽

pp. 2172-2178 ◽

Cited By ~ 17

Author(s):

Gabriel U. Gamboa ◽

José M. Vásquez-Pérez ◽

Patrizia Calaminici ◽

Andreas M. Köster

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Heat Capacities ◽

Dynamics Simulations

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Heat capacities from Born–Oppenheimer molecular dynamics simulations: Al27+ and Al28+

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2013.07.037 ◽

2013 ◽

Vol 1021 ◽

pp. 229-232 ◽

Cited By ~ 11

Author(s):

José Manuel Vásquez-Pérez ◽

Patrizia Calaminici ◽

Andreas M. Köster

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Heat Capacities ◽

Dynamics Simulations

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Anharmonic Phonon Dispersion Relations, Group Velocities, and Branch-Dependent Specific Heat Capacities Measured Directly From Molecular Dynamics Simulations at Finite Temperatures

Volume 1: Heat Transfer in Energy Systems; Theory and Fundamental Research; Aerospace Heat Transfer; Gas Turbine Heat Transfer; Transport Phenomena in Materials Processing and Manufacturing; Heat and ◽

10.1115/ht2012-58459 ◽

2012 ◽

Author(s):

Timothy S. English ◽

Thomas W. Kenny ◽

Justin L. Smoyer ◽

Christopher H. Baker ◽

Nam Q. Le ◽

...

Keyword(s):

Molecular Dynamics ◽

Specific Heat ◽

Molecular Dynamics Simulations ◽

Phonon Dispersion ◽

Heat Capacities ◽

Dispersion Relations ◽

Specific Heat Capacities ◽

Dynamics Simulations ◽

Group Velocities ◽

Phonon Dispersion Relations

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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 ◽

Cited By ~ 1

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 ◽

Cited By ~ 27

Author(s):

DJ Tobias ◽

K Tu ◽

ML Klein

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations ◽

Liquid Alkanes

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Molecular Dynamics Simulations of Retrograde Condensation in Nanoporous Shale

Proceedings of the 3rd Unconventional Resources Technology Conference ◽

10.15530/urtec-2015-2172738 ◽

2015 ◽

Cited By ~ 1

Author(s):

William R. Welch ◽

Mohammad Piri

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Retrograde Condensation ◽

Dynamics Simulations

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MOLECULAR DYNAMICS SIMULATIONS OF RAYLEIGH AND FIRST WIND-INDUCED BREAKUP

Atomization and Sprays ◽

10.1615/atomizspr.2011002906 ◽

2011 ◽

Vol 21 (4) ◽

pp. 275-281 ◽

Cited By ~ 4

Author(s):

Kurt F. Ludwig ◽

Michael Micci

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations

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MOLECULAR DYNAMICS SIMULATIONS OF ATOMIZATION AND SPRAY PHENOMENA

Atomization and Sprays ◽

10.1615/atomizspr.v11.i4.40 ◽

2001 ◽

Vol 11 (4) ◽

pp. 351-363 ◽

Cited By ~ 7

Author(s):

Teresa L. Kaltz ◽

Lyle N. Long

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations

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