scholarly journals Structure determination of small vanadium clusters by density-functional theory in comparison with experimental far-infrared spectra

2005 ◽  
Vol 122 (12) ◽  
pp. 124302 ◽  
Author(s):  
C. Ratsch ◽  
A. Fielicke ◽  
A. Kirilyuk ◽  
J. Behler ◽  
G. von Helden ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectra ◽  
Structure Determination ◽  
Density Functional ◽  
Far Infrared ◽  
Functional Theory ◽  
Far Infrared Spectra

scholarly journals The effect of counter ions on the far-infrared spectra of tris(triphenylphosphinegold)oxonium dimer salts

RSC Advances ◽  
2015 ◽  
Vol 5 (91) ◽  
pp. 74499-74505 ◽  
Author(s):  
Trystan Bennett ◽  
Alexander J. Falcinella ◽  
Reuben J. White ◽  
Rohul H. Adnan ◽  
Vladimir Golovko ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectra ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Far Infrared ◽  
Ir Radiation ◽  
Functional Theory ◽  
Counter Ions ◽  
Far Infrared Spectra

The far-infrared spectra of two tris(triphenylphosphinegold)oxonium dimer salts in the 50–800 cm−1 region were recorded using synchrotron-based IR radiation, and comprehensively assigned utilising density functional theory calculations.

The prediction of far-infrared spectra for planetary nitrile ices using periodic density functional theory with comparison to thin film experiments

2018 ◽  
Vol 20 (36) ◽  
pp. 23593-23605 ◽  
Author(s):  
C. Ennis ◽  
R. Auchettl ◽  
D. R. T. Appadoo ◽  
E. G. Robertson
Keyword(s):  
Thin Film ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Far Infrared ◽  
High Accuracy ◽  
Functional Theory ◽  
Periodic Dft Calculations ◽  
Far Infrared Spectra ◽  
Periodic Dft

The application of high accuracy periodic DFT calculations to replicate laboratory thin film spectra allowing the assignment of vibrational far-infrared modes in nitrile-bearing planetary ices.

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.

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

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.

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