scholarly journals Density functional theory as a tool for the structure determination of radiation-induced bioradicals

2004 ◽  
Vol 42 (S1) ◽  
pp. S3-S19 ◽  
Author(s):  
F. De Proft ◽  
E. Pauwels ◽  
P. Lahorte ◽  
V. Van Speybroeck ◽  
M. Waroquier ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Structure Determination ◽  
Density Functional ◽  
Functional Theory ◽  
Radiation Induced

scholarly journals Structure determination of oleanolic and ursolic acids: a combined density functional theory/vibrational spectroscopy methodology

2021 ◽  
Vol 8 (6) ◽  
pp. 210162
Author(s):  
Luz D. M. Gómez-Pulido ◽  
Rafael C. González-Cano ◽  
Eva Domínguez ◽  
Antonio Heredia
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonds ◽  
Plant Species ◽  
Vibrational Spectroscopy ◽  
Structure Determination ◽  
Electrostatic Interactions ◽  
Density Functional ◽  
Functional Theory

Raw samples of oleanolic and ursolic acids, a class of terpenoid acids mainly found in the leaf and fruit cuticles of some plant species, can be defined as a blend of clusters of different conformers aggregated in dimers and tetramers by means of hydrogen bonds and stabilized by non-electrostatic interactions.

Theoretical determination of the structures of CaSiO3 perovskites

2006 ◽  
Vol 62 (6) ◽  
pp. 1025-1030 ◽  
Author(s):  
Razvan Caracas ◽  
Renata M. Wentzcovitch
Keyword(s):  
Crystal Structure ◽  
Experimental Data ◽  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Determination ◽  
Functional Theory ◽  
Starting Point ◽  
Atomic Coordinates ◽  
The Ideal

Density functional theory is used to determine the possible crystal structure of the CaSiO3 perovskites and their evolution under pressure. The ideal cubic perovskite is considered as a starting point for studying several possible lower-symmetry distorted structures. The theoretical lattice parameters and the atomic coordinates for all the structures are determined, and the results are discussed with respect to experimental data.

Sign in / Sign up

Export Citation Format

Share Document