Quantum mechanical electronic structure calculation reveals orientation dependence of hydrogen bond energy in proteins

2017 ◽  
Vol 85 (6) ◽  
pp. 1046-1055 ◽  
Author(s):  
Abhisek Mondal ◽  
Saumen Datta
Keyword(s):  
Hydrogen Bond ◽  
Electronic Structure ◽  
Bond Energy ◽  
Orientation Dependence ◽  
Structure Calculation ◽  
Electronic Structure Calculation ◽  
Quantum Mechanical ◽  
Hydrogen Bond Energy

scholarly journals Electronic Structure Calculation and Superconductivity in λ-(BETS)2GaCl4

2018 ◽  
Vol 87 (9) ◽  
pp. 093701 ◽  
Author(s):  
Hirohito Aizawa ◽  
Takashi Koretsune ◽  
Kazuhiko Kuroki ◽  
Hitoshi Seo
Keyword(s):  
Electronic Structure ◽  
Structure Calculation ◽  
Electronic Structure Calculation

Python-based finite element code used as a universal and modular tool for electronic structure calculation

2013 ◽  
Author(s):  
Robert Cimrman ◽  
Miroslav Tůma ◽  
Matyáš Novák ◽  
Ondřej Čertík ◽  
Jiří Plešek ◽  
...  
Keyword(s):  
Finite Element ◽  
Electronic Structure ◽  
Structure Calculation ◽  
Electronic Structure Calculation ◽  
Finite Element Code
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