Quantum effects in liquid water from an ab initio-based polarizable force field

2007 ◽  
Vol 127 (7) ◽  
pp. 074506 ◽  
Author(s):  
Francesco Paesani ◽  
Satoru Iuchi ◽  
Gregory A. Voth
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Liquid Water ◽  
Quantum Effects ◽  
Polarizable Force Field

Insights in quantum dynamical effects in the infrared spectroscopy of liquid water from a semiclassical study with an ab initio-based flexible and polarizable force field

2011 ◽  
Vol 135 (24) ◽  
pp. 244503 ◽  
Author(s):  
Jian Liu ◽  
William H. Miller ◽  
George S. Fanourgakis ◽  
Sotiris S. Xantheas ◽  
Sho Imoto ◽  
...  
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio ◽  
Liquid Water ◽  
Polarizable Force Field ◽  
Quantum Dynamical

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

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

scholarly journals Mode specific THz spectra of solvated amino acids using the AMOEBA polarizable force field

2017 ◽  
Vol 19 (7) ◽  
pp. 5579-5590 ◽  
Author(s):  
Alexander Esser ◽  
Saurabh Belsare ◽  
Dominik Marx ◽  
Teresa Head-Gordon
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Amino Acids ◽  
Force Field ◽  
Ab Initio ◽  
Polarizable Force Field

We have used the AMOEBA model to simulate the THz spectra of two zwitterionic amino acids in aqueous solution, which is compared to the results on these same systems using ab initio molecular dynamics (AIMD) simulations.

Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe2+

2013 ◽  
Vol 9 (7) ◽  
pp. 3062-3071 ◽  
Author(s):  
David Semrouni ◽  
William C. Isley ◽  
Carine Clavaguéra ◽  
Jean-Pierre Dognon ◽  
Christopher J. Cramer ◽  
...  
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Polarizable Force Field

Structure and Energetics of Li+–(BF4–)n, Li+–(FSI–)n, and Li+–(TFSI–)n: Ab Initio and Polarizable Force Field Approaches

2014 ◽  
Vol 118 (36) ◽  
pp. 10785-10794 ◽  
Author(s):  
Charles W. Bauschlicher ◽  
Justin B. Haskins ◽  
Eric W. Bucholz ◽  
John W. Lawson ◽  
Oleg Borodin
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Polarizable Force Field ◽  
Field Approaches
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