Introducing a novel method based on the imperialistic competitive algorithm to determine fluorine intermolecular potential from ab initio calculations and calculation of some properties via MD simulations

2017 ◽  
Vol 44 (3) ◽  
pp. 243-253
Author(s):  
Saeedeh Tashakor ◽  
Mohammad R. Noorbala ◽  
Pedram Payvandy ◽  
Hossein Mohammadi-Manesh ◽  
Mansoor Namazian
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Md Simulations ◽  
Intermolecular Potential ◽  
Competitive Algorithm ◽  
Novel Method ◽  
Imperialistic Competitive Algorithm

The Ar–HF intermolecular potential: Overtone spectroscopy and ab initio calculations

1993 ◽  
Vol 99 (12) ◽  
pp. 9337-9349 ◽  
Author(s):  
Huan‐C. Chang ◽  
Fu‐Ming Tao ◽  
William Klemperer ◽  
Catherine Healey ◽  
Jeremy M. Hutson
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Intermolecular Potential ◽  
Overtone Spectroscopy

Intermolecular potential energy surfaces and spectra of Ne–HCN complex from ab initio calculations

2001 ◽  
Vol 114 (2) ◽  
pp. 764 ◽  
Author(s):  
Garold Murdachaew ◽  
Alston J. Misquitta ◽  
Robert Bukowski ◽  
Krzysztof Szalewicz
Keyword(s):  
Potential Energy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Intermolecular Potential ◽  
Energy Surfaces

An intermolecular potential function for the Fe(II)-H2O system from ab initio calculations

1986 ◽  
Vol 30 (5) ◽  
pp. 663-670 ◽  
Author(s):  
A. Gonzàlez-Lafont ◽  
J. M. Lluch ◽  
A. Oliva ◽  
J. Bertrán
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Potential Function ◽  
Intermolecular Potential

scholarly journals Polydopamine and eumelanin molecular structures investigated with ab initio calculations

2017 ◽  
Vol 8 (2) ◽  
pp. 1631-1641 ◽  
Author(s):  
Chun-Teh Chen ◽  
Francisco J. Martin-Martinez ◽  
Gang Seob Jung ◽  
Markus J. Buehler
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Md Simulations ◽  
Molecular Structures ◽  
Brute Force ◽  
Functional Theory

A set of computational methods that contains a brute-force algorithmic generation of chemical isomers, molecular dynamics (MD) simulations, and density functional theory (DFT) calculations is reported and applied to investigate nearly 3000 probable molecular structures of polydopamine (PDA) and eumelanin.

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