Short-Range Solvation Effects on Chiroptical Properties: A Time-Dependent Density Functional Theory and ab Initio Molecular Dynamics Computational Case Study on Austdiol

2014 ◽  
Vol 118 (50) ◽  
pp. 11751-11757 ◽  
Author(s):  
Daniele Tedesco ◽  
Riccardo Zanasi ◽  
Barbara Kirchner ◽  
Carlo Bertucci
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Short Range ◽  
Density Functional ◽  
Time Dependent ◽  
Ab Initio Molecular Dynamics ◽  
Functional Theory ◽  
Chiroptical Properties ◽  
Dependent Density

Time-Dependent Density Functional Theory Molecular Dynamics Simulations of Liquid Water Radiolysis

ChemPhysChem ◽  
2008 ◽  
Vol 9 (14) ◽  
pp. 2099-2103 ◽  
Author(s):  
Ivano Tavernelli ◽  
Marie-Pierre Gaigeot ◽  
Rodolphe Vuilleumier ◽  
Carlos Stia ◽  
Marie-Anne Hervé du Penhoat ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulations ◽  
Liquid Water ◽  
Density Functional ◽  
Time Dependent ◽  
Water Radiolysis ◽  
Functional Theory ◽  
Dynamics Simulations ◽  
Dependent Density

scholarly journals Characterization of β-turns by electronic circular dichroism spectroscopy: a coupled molecular dynamics and time-dependent density functional theory computational study

2020 ◽  
Vol 22 (3) ◽  
pp. 1611-1623
Author(s):  
Mattia Migliore ◽  
Andrea Bonvicini ◽  
Vincent Tognetti ◽  
Laure Guilhaudis ◽  
Marc Baaden ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Computational Study ◽  
Time Dependent ◽  
Functional Theory ◽  
Dynamics Simulations ◽  
Dependent Density

TDDFT coupled with molecular dynamics simulations are used for β-turn characterization by ECD spectroscopy.

scholarly journals Chiroptical properties from time-dependent density functional theory. II. Optical rotations of small to medium sized organic molecules

2002 ◽  
Vol 117 (2) ◽  
pp. 581-592 ◽  
Author(s):  
Jochen Autschbach ◽  
Serguei Patchkovskii ◽  
Tom Ziegler ◽  
Stan J. A. van Gisbergen ◽  
Evert Jan Baerends
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Organic Molecules ◽  
Time Dependent ◽  
Functional Theory ◽  
Chiroptical Properties ◽  
Optical Rotations ◽  
Dependent Density
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