Density functional Theory Based Generalized Effective Fragment Potential Method (Postprint)

2014 ◽  
Author(s):  
Ruth Pachter ◽  
Kiet A. Nguyen ◽  
Paul N. Day
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Potential Method ◽  
Functional Theory ◽  
Effective Fragment Potential

Density functional theory based effective fragment potential method

2003 ◽  
Vol 118 (15) ◽  
pp. 6725-6732 ◽  
Author(s):  
Ivana Adamovic ◽  
Mark A. Freitag ◽  
Mark S. Gordon
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Potential Method ◽  
Functional Theory ◽  
Effective Fragment Potential

Exploring excited state properties of 7-hydroxy and 7-methoxy 4-methycoumarin: a combined time-dependent density functional theory/effective fragment potential study

2016 ◽  
Vol 40 (3) ◽  
pp. 2211-2219 ◽  
Author(s):  
Mariyappa Ramegowda ◽  
Keremegaladoddi N. Ranjitha ◽  
Thalashasana N. Deepika
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Excited State ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Effective Fragment Potential ◽  
Bond Stretching ◽  
Hydrogen Bond Dynamics ◽  
Dependent Density

Hydrogen bond dynamics, C–OH bond contracting, O–H bond stretching and O–H⋯O HB strengthening reveal the ESHT in 4MU at the S1state.

Sign in / Sign up

Export Citation Format

Share Document