DFT-based polarizable force field for TiO2and SiO2

2015 ◽  
Vol 23 (7) ◽  
pp. 074005 ◽  
Author(s):  
Dario Corradini ◽  
Yoshiki Ishii ◽  
Norikazu Ohtori ◽  
Mathieu Salanne
Keyword(s):  
Force Field ◽  
Polarizable Force Field

Parametrizing a polarizable force field from ab initio data. I. The fluctuating point charge model

1999 ◽  
Vol 110 (2) ◽  
pp. 741-754 ◽  
Author(s):  
Jay L. Banks ◽  
George A. Kaminski ◽  
Ruhong Zhou ◽  
Daniel T. Mainz ◽  
B. J. Berne ◽  
...  
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Point Charge ◽  
Point Charge Model ◽  
Polarizable Force Field ◽  
Charge Model

Molecular Dynamics Study of Hydration in Ethanol−Water Mixtures Using a Polarizable Force Field†

2005 ◽  
Vol 109 (14) ◽  
pp. 6705-6713 ◽  
Author(s):  
Sergei Yu. Noskov ◽  
Guillaume Lamoureux ◽  
Benoît Roux
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Polarizable Force Field

scholarly journals The quantum mechanics-based polarizable force field for water simulations

2018 ◽  
Vol 149 (17) ◽  
pp. 174502 ◽  
Author(s):  
Saber Naserifar ◽  
William A. Goddard
Keyword(s):  
Quantum Mechanics ◽  
Force Field ◽  
Polarizable Force Field

Ab initio parametrized polarizable force field for rutile-type SnO2

2012 ◽  
Vol 131 (5) ◽  
Author(s):  
Wojciech Miiller ◽  
Gordon J. Kearley ◽  
Chris D. Ling
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Polarizable Force Field

Assessment of performance of the general purpose polarizable force field QMPFF3 in condensed phase

2008 ◽  
Vol 29 (8) ◽  
pp. 1242-1249 ◽  
Author(s):  
Alexander G. Donchev ◽  
Nikolay G. Galkin ◽  
Alexey A. Illarionov ◽  
Oleg V. Khoruzhii ◽  
Michael A. Olevanov ◽  
...  
Keyword(s):  
Force Field ◽  
Condensed Phase ◽  
General Purpose ◽  
Polarizable Force Field ◽  
Assessment Of Performance
Sign in / Sign up

Export Citation Format

Share Document