scholarly journals Describing polymer polarizability with localized orbital scaling correction in density functional theory

2021 ◽  
Vol 154 (5) ◽  
pp. 054302
Author(s):  
Yuncai Mei ◽  
Nathan Yang ◽  
Weitao Yang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Localized Orbital

scholarly journals Localized orbital corrections applied to thermochemical errors in density functional theory: The role of basis set and application to molecular reactions

2008 ◽  
Vol 129 (21) ◽  
pp. 214105 ◽  
Author(s):  
Dahlia A. Goldfeld ◽  
Arteum D. Bochevarov ◽  
Richard A. Friesner
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Basis Set ◽  
Functional Theory ◽  
Localized Orbital ◽  
Molecular Reactions

scholarly journals Continuous Localized Orbital Corrections to Density Functional Theory: B3LYP-CLOC

2010 ◽  
Vol 6 (12) ◽  
pp. 3647-3663 ◽  
Author(s):  
Michelle Lynn Hall ◽  
Jing Zhang ◽  
Arteum D. Bochevarov ◽  
Richard A. Friesner
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Localized Orbital

scholarly journals Localized Orbital Corrections for the Barrier Heights in Density Functional Theory

2009 ◽  
Vol 5 (11) ◽  
pp. 2996-3009 ◽  
Author(s):  
Michelle Lynn Hall ◽  
Dahlia A. Goldfeld ◽  
Arteum D. Bochevarov ◽  
Richard A. Friesner
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Barrier Heights ◽  
Localized Orbital

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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