equilibration model
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scholarly journals Polarizable Charge Equilibration Model for Transition-Metal Elements

2018 ◽  
Vol 122 (48) ◽  
pp. 9350-9358 ◽  
Author(s):  
Soonho Kwon ◽  
Saber Naserifar ◽  
Hyuck Mo Lee ◽  
William A. Goddard
Keyword(s):  
Transition Metal ◽  
Metal Elements ◽  
Charge Equilibration ◽  
Equilibration Model ◽  
Transition Metal Elements

scholarly journals Extension of the Polarizable Charge Equilibration Model to Higher Oxidation States with Applications to Ge, As, Se, Br, Sn, Sb, Te, I, Pb, Bi, Po, and At Elements

2017 ◽  
Vol 122 (2) ◽  
pp. 639-645 ◽  
Author(s):  
Julius J. Oppenheim ◽  
Saber Naserifar ◽  
William A. Goddard
Keyword(s):  
Oxidation States ◽  
Charge Equilibration ◽  
Equilibration Model

A New Split Charge Equilibration Model and REPEAT Electrostatic Potential Fitted Charges for Periodic Frameworks with a Net Charge

2017 ◽  
Vol 13 (6) ◽  
pp. 2858-2869 ◽  
Author(s):  
Mykhaylo Krykunov ◽  
Christopher Demone ◽  
Jason W.-H. Lo ◽  
Tom K. Woo
Keyword(s):  
Electrostatic Potential ◽  
Net Charge ◽  
Charge Equilibration ◽  
Periodic Frameworks ◽  
Equilibration Model

scholarly journals Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids

2017 ◽  
Vol 146 (12) ◽  
pp. 124117 ◽  
Author(s):  
Saber Naserifar ◽  
Daniel J. Brooks ◽  
William A. Goddard ◽  
Vaclav Cvicek
Keyword(s):  
Electrostatic Interactions ◽  
Charge Equilibration ◽  
Equilibration Model

ChemInform Abstract: A Michael Equilibration Model to Control Site Selectivity in the Condensation Toward Aminopyrazoles.

ChemInform ◽  
2015 ◽  
Vol 46 (44) ◽  
pp. no-no
Author(s):  
Daniel R. Fandrick ◽  
Sanjit Sanyal ◽  
Joseph Kaloko ◽  
Jason A. Mulder ◽  
Yuwen Wang ◽  
...  
Keyword(s):  
Control Site ◽  
Site Selectivity ◽  
Equilibration Model

A Michael Equilibration Model To Control Site Selectivity in the Condensation toward Aminopyrazoles

2015 ◽  
Vol 17 (12) ◽  
pp. 2964-2967 ◽  
Author(s):  
Daniel R. Fandrick ◽  
Sanjit Sanyal ◽  
Joseph Kaloko ◽  
Jason A. Mulder ◽  
Yuwen Wang ◽  
...  
Keyword(s):  
Control Site ◽  
Site Selectivity ◽  
Equilibration Model

Two temperature gas equilibration model with a Fokker-Planck type collision operator

2014 ◽  
Author(s):  
A. R. Méndez ◽  
G. Chacón-Acosta ◽  
A. L. García-Perciante
Keyword(s):  
Collision Operator ◽  
Two Temperature ◽  
Equilibration Model ◽  
Fokker Planck

Properties of the closed-system equilibration model for dissolved noble gases in groundwater

2013 ◽  
Vol 339 ◽  
pp. 291-300 ◽  
Author(s):  
Michael Jung ◽  
Martin Wieser ◽  
Amany von Oehsen ◽  
Werner Aeschbach-Hertig
Keyword(s):  
Closed System ◽  
Noble Gases ◽  
Equilibration Model ◽  
Dissolved Noble Gases
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