Phase behavior of C60 by computer simulation using ab-initio interaction potential

2001 ◽  
Vol 84 (3) ◽  
pp. 375-387 ◽  
Author(s):  
Rui P. S. Fartaria ◽  
Fernando M. S. Silva Fernandes ◽  
Filomena F. M. Freitas ◽  
Pedro C. R. Rodrigues
Keyword(s):  
Computer Simulation ◽  
Ab Initio ◽  
Phase Behavior ◽  
Interaction Potential

scholarly journals Erratum: Phase behavior of C60 by computer simulation using ab-initio interaction potential

2002 ◽  
Vol 88 (3) ◽  
pp. 355-355
Author(s):  
Rui P. S. Fartaria ◽  
Fernando M. S. Silva Fernandes ◽  
Filomena F. M. Freitas ◽  
Pedro C. R. Rodrigues
Keyword(s):  
Computer Simulation ◽  
Ab Initio ◽  
Phase Behavior ◽  
Interaction Potential

Constructing accurate interaction potentials to describe the microsolvation of protonated methane by helium atoms

2017 ◽  
Vol 19 (12) ◽  
pp. 8307-8321 ◽  
Author(s):  
Dennis Kuchenbecker ◽  
Felix Uhl ◽  
Harald Forbert ◽  
Georg Jansen ◽  
Dominik Marx
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Path Integral ◽  
Interaction Potential ◽  
Stationary Point ◽  
Path Integral Monte Carlo ◽  
Interaction Potentials ◽  
Helium Atoms

An ab initio-derived interaction potential is derived and used in path integral Monte Carlo simulations to investigate stationary-point structures of CH5+ microsolvated by up to four helium atoms.

scholarly journals Computer simulation of the phase behavior of a model membrane protein: Annexin V

2002 ◽  
Vol 116 (16) ◽  
pp. 7217-7224 ◽  
Author(s):  
Martin A. Bates ◽  
Massimo G. Noro ◽  
Daan Frenkel
Keyword(s):  
Computer Simulation ◽  
Membrane Protein ◽  
Phase Behavior ◽  
Annexin V ◽  
Model Membrane

scholarly journals Computer simulation of copolymer phase behavior

2002 ◽  
Vol 117 (22) ◽  
pp. 10329-10338 ◽  
Author(s):  
Andrew J. Schultz ◽  
Carol K. Hall ◽  
Jan Genzer
Keyword(s):  
Computer Simulation ◽  
Phase Behavior

Structure and Raman Spectra in Cryolitic Melts: Simulations with an ab Initio Interaction Potential

2014 ◽  
Vol 118 (4) ◽  
pp. 1064-1070 ◽  
Author(s):  
Serpil Cikit ◽  
Zehra Akdeniz ◽  
Paul A. Madden
Keyword(s):  
Ab Initio ◽  
Raman Spectra ◽  
Interaction Potential
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