Renormalized site density functional theory for models of ion hydration

2021 ◽  
Vol 155 (6) ◽  
pp. 064501
Author(s):  
Gennady N. Chuev ◽  
Marina V. Fedotova ◽  
Marat Valiev
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Ion Hydration ◽  
Functional Theory ◽  
Site Density

scholarly journals Erratum: Renormalized site density functional theory (2021 J. Stat. Mech. 2021 033205)

2021 ◽  
Vol 2021 (7) ◽  
pp. 079901
Author(s):  
Gennady N Chuev ◽  
Marina V Fedotova ◽  
Marat Valiev
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Site Density

A Site Density Functional Theory for Water: Application to Solvation of Amino Acid Side Chains

2013 ◽  
Vol 9 (4) ◽  
pp. 1896-1908 ◽  
Author(s):  
Yu Liu ◽  
Shuangliang Zhao ◽  
Jianzhong Wu
Keyword(s):  
Density Functional Theory ◽  
Amino Acid ◽  
Density Functional ◽  
Side Chains ◽  
Water Application ◽  
Functional Theory ◽  
Site Density ◽  
Amino Acid Side Chains ◽  
A Site

scholarly journals Chemical bond effects in classical site density functional theory of inhomogeneous molecular liquids

2020 ◽  
Vol 152 (4) ◽  
pp. 041101 ◽  
Author(s):  
Gennady N. Chuev ◽  
Marina V. Fedotova ◽  
Marat Valiev
Keyword(s):  
Density Functional Theory ◽  
Chemical Bond ◽  
Density Functional ◽  
Molecular Liquids ◽  
Functional Theory ◽  
Site Density

scholarly journals Renormalized site density functional theory

2021 ◽  
Vol 2021 (3) ◽  
pp. 033205
Author(s):  
Gennady N Chuev ◽  
Marina V Fedotova ◽  
Marat Valiev
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Site Density

Dispersion- and Exchange-Corrected Density Functional Theory for Sodium Ion Hydration

2015 ◽  
Vol 11 (7) ◽  
pp. 2958-2967 ◽  
Author(s):  
Marielle Soniat ◽  
David M. Rogers ◽  
Susan B. Rempe
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Sodium Ion ◽  
Ion Hydration ◽  
Functional Theory

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory

Associating fluids with four bonding sites against a hard wall: density functional theory

1997 ◽  
Vol 90 (5) ◽  
pp. 759-771 ◽  
Author(s):  
CHAD SEGURA ◽  
WALTER CHAPMAN ◽  
KESHAWA SHUKLA
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hard Wall ◽  
Associating Fluids ◽  
Functional Theory
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