First-Principles Quantum Calculations on the Infrared Spectrum and Vibrational Dynamics of the Guanine-Cytosine Base Pair

ChemPhysChem ◽  
2009 ◽  
Vol 10 (9-10) ◽  
pp. 1442-1444 ◽  
Author(s):  
Kiyoshi Yagi ◽  
Hideyuki Karasawa ◽  
So Hirata ◽  
Kimihiko Hirao
Keyword(s):  
Infrared Spectrum ◽  
Base Pair ◽  
First Principles ◽  
Quantum Calculations ◽  
Vibrational Dynamics

First-principles calculation of the infrared spectrum of lizardite

2002 ◽  
Vol 87 (10) ◽  
pp. 1286-1290 ◽  
Author(s):  
Etienne Balan ◽  
A. Marco Saitta ◽  
Francesco Mauri ◽  
Céline Lemaire ◽  
François Guyot
Keyword(s):  
Infrared Spectrum ◽  
First Principles ◽  
First Principles Calculation

Structural and optoelectronic properties, and infrared spectrum of cubic BaSnO3 from first principles calculations

2012 ◽  
Vol 112 (4) ◽  
pp. 043703 ◽  
Author(s):  
E. Moreira ◽  
J. M. Henriques ◽  
D. L. Azevedo ◽  
E. W. S. Caetano ◽  
V. N. Freire ◽  
...  
Keyword(s):  
Infrared Spectrum ◽  
First Principles ◽  
Optoelectronic Properties ◽  
First Principles Calculations ◽  
Structural And Optoelectronic Properties

scholarly journals Structure-dependent vibrational dynamics of Mg(BH4)2 polymorphs probed with neutron vibrational spectroscopy and first-principles calculations

2016 ◽  
Vol 18 (36) ◽  
pp. 25546-25552 ◽  
Author(s):  
Mirjana Dimitrievska ◽  
James L. White ◽  
Wei Zhou ◽  
Vitalie Stavila ◽  
Leonard E. Klebanoff ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Vibrational Spectroscopy ◽  
First Principles ◽  
Vibrational Properties ◽  
First Principles Calculations ◽  
Vibrational Dynamics

Neutron vibrational spectroscopy and DFT calculations are used in order to gain deeper insights into the structure-dependent vibrational properties of Mg(BH4)2 polymorphs.

First-principles calculation of the infrared spectrum of hematite

2008 ◽  
Vol 93 (7) ◽  
pp. 1019-1027 ◽  
Author(s):  
M. Blanchard ◽  
M. Lazzeri ◽  
F. Mauri ◽  
E. Balan
Keyword(s):  
Infrared Spectrum ◽  
First Principles ◽  
First Principles Calculation

First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals

2011 ◽  
Vol 7 (5) ◽  
pp. 1443-1449 ◽  
Author(s):  
Cui Zhang ◽  
Davide Donadio ◽  
François Gygi ◽  
Giulia Galli
Keyword(s):  
Infrared Spectrum ◽  
Liquid Water ◽  
First Principles ◽  
Density Functionals

scholarly journals Vibrational Spectroscopy of Binary Titanium Borides: First-Principles and Experimental Studies

2017 ◽  
Vol 2017 ◽  
pp. 1-9 ◽  
Author(s):  
Urszula D. Wdowik ◽  
Agnieszka Twardowska ◽  
Bogusław Rajchel
Keyword(s):  
Raman Spectra ◽  
First Principles ◽  
Experimental Studies ◽  
Powder Materials ◽  
Sintering Aids ◽  
X Ray Diffraction ◽  
Vibrational Dynamics ◽  
Titanium Borides ◽  
Impurity Phases ◽  
By Products

Vibrational dynamics of binary titanium borides is studied from first-principles. Polarized and unpolarized Raman spectra of TiB, TiB2, and Ti3B4 are reported along with the experimental spectra of commercial powder and bulk TiB2 containing less than 1 wt.% of impurity phases. The X-ray diffraction spectroscopy, applied for phase composition examination of both bulk and powder materials, identifies only the TiB2 phase. The simulated Raman spectra together with literature data support interpretation and refinement of experimental spectra which reveal components arising from titanium dioxide (TiO2) and amorphous boron carbide (B4C) impurity phases as well as graphitic carbon. These contaminations are the by-products of synthesis, consolidation, and sintering aids employed to fabricate powder and bulk titanium diboride.

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