Computer Simulation of Solid and Liquid Benzene with an Atomistic Interaction Potential Derived from ab Initio Calculations

2004 ◽  
Vol 126 (43) ◽  
pp. 14278-14286 ◽  
Author(s):  
Ivo Cacelli ◽  
Giorgio Cinacchi ◽  
Giacomo Prampolini ◽  
Alessandro Tani
Keyword(s):  
Computer Simulation ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Interaction Potential ◽  
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Benzene—O2 interaction potential from ab initio calculations

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Maurizio Persico
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Ab Initio Calculations ◽  
Ab Initio ◽  
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

Computer Simulation of P-Phenyls with Interaction Potentials from Ab-Initio Calculations

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Vol 395 (1) ◽  
pp. 171-182 ◽  
Author(s):  
I. Cacelli ◽  
G. Cinacchi ◽  
C. Geloni ◽  
G. Prampolini ◽  
A. Tani
Keyword(s):  
Computer Simulation ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Interaction Potentials

Atomistic model derived from ab initio calculations tested in Benzene–Benzene interaction potential

2020 ◽  
Vol 537 ◽  
pp. 122679
Author(s):  
Elizane Efigenia de Moraes ◽  
Mariana Zancan Tonel ◽  
Solange Binotto Fagan ◽  
Marcia C. Barbosa
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Interaction Potential ◽  
Atomistic Model

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
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