Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory

2015 ◽  
Vol 143 (10) ◽  
pp. 104103 ◽  
Author(s):  
Bernardo Zuniga-Gutierrez ◽  
Monica Camacho-Gonzalez ◽  
Alfonso Bendana-Castillo ◽  
Patricia Simon-Bastida ◽  
Patrizia Calaminici ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nuclear Spin ◽  
Density Functional ◽  
Spin Rotation ◽  
Functional Theory ◽  
Efficient Calculation

scholarly journals Robust and efficient calculation of activation energy by automated path search and density functional theory

2021 ◽  
Vol 5 (3) ◽  
Author(s):  
Koki Ueno ◽  
Kazuhide Ichikawa ◽  
Kosei Sato ◽  
Daisuke Sugita ◽  
Satoshi Yotsuhashi ◽  
...  
Keyword(s):  
Activation Energy ◽  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Efficient Calculation ◽  
Path Search

Efficient Calculation of the Rotational g Tensor from Auxiliary Density Functional Theory

2014 ◽  
Vol 119 (9) ◽  
pp. 1469-1477 ◽  
Author(s):  
Bernardo Zuniga-Gutierrez ◽  
Monica Camacho-Gonzalez ◽  
Patricia Simon-Bastida ◽  
Alfonso Bendana-Castillo ◽  
Patrizia Calaminici ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Efficient Calculation
Sign in / Sign up

Export Citation Format

Share Document