Performance of density-functional tight-binding models in describing hydrogen-bonded anionic-water clusters

2014 ◽  
Vol 35 (23) ◽  
pp. 1707-1715 ◽  
Author(s):  
Soran Jahangiri ◽  
Lemin Cai ◽  
Gilles H. Peslherbe
Keyword(s):  
Density Functional ◽  
Water Clusters ◽  
Tight Binding ◽  
Binding Models ◽  
Hydrogen Bonded

Contribution of the density-functional-based tight-binding scheme to the description of water clusters: methods, applications and extension to bulk systems

2018 ◽  
Vol 45 (4-5) ◽  
pp. 249-268 ◽  
Author(s):  
A. Simon ◽  
M. Rapacioli ◽  
E. Michoulier ◽  
L. Zheng ◽  
K. Korchagina ◽  
...  
Keyword(s):  
Density Functional ◽  
Water Clusters ◽  
Tight Binding

Structural Characterization of Sulfur-Containing Water Clusters Using a Density-Functional Based Tight-Binding Approach

2016 ◽  
Vol 120 (45) ◽  
pp. 9089-9100 ◽  
Author(s):  
Kseniia A. Korchagina ◽  
Aude Simon ◽  
Mathias Rapacioli ◽  
Fernand Spiegelman ◽  
Jérôme Cuny
Keyword(s):  
Structural Characterization ◽  
Density Functional ◽  
Water Clusters ◽  
Tight Binding ◽  
Sulfur Containing

Tight-binding models and density-functional theory

1989 ◽  
Vol 39 (17) ◽  
pp. 12520-12536 ◽  
Author(s):  
W. Matthew C. Foulkes ◽  
Roger Haydock
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Tight Binding ◽  
Functional Theory ◽  
Binding Models

scholarly journals Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules

2017 ◽  
Vol 38 (25) ◽  
pp. 2171-2185 ◽  
Author(s):  
Maja Gruden ◽  
Ljubica Andjeklović ◽  
Akkarapattiakal Kuriappan Jissy ◽  
Stepan Stepanović ◽  
Matija Zlatar ◽  
...  
Keyword(s):  
Density Functional ◽  
Organic Molecules ◽  
Tight Binding ◽  
Barrier Heights ◽  
Binding Models
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