Ionic Liquids Based on FeCl3and FeCl2. Raman Scattering and ab Initio Calculations

2001 ◽  
Vol 40 (10) ◽  
pp. 2298-2304 ◽  
Author(s):  
Melissa S. Sitze ◽  
Eric R. Schreiter ◽  
Eric V. Patterson ◽  
R. Griffith Freeman
Keyword(s):  
Ionic Liquids ◽  
Raman Scattering ◽  
Ab Initio Calculations ◽  
Ab Initio

Lattice Dynamics and Electronic Properties of a BaGa2GeS6 Nonlinear Crystal: Raman Scattering, IR Reflection, and ab initio Calculations

2019 ◽  
Vol 127 (1) ◽  
pp. 14-18 ◽  
Author(s):  
S. A. Klimin ◽  
B. N. Mavrin ◽  
I. V. Budkin ◽  
V. V. Badikov ◽  
D. V. Badikov
Keyword(s):  
Raman Scattering ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Properties ◽  
Lattice Dynamics ◽  
Nonlinear Crystal ◽  
Ir Reflection

A temperature-dependent Raman scattering and X-ray diffraction study of K2Mo2O7•H2O and ab initio calculations of K2Mo2O7

2021 ◽  
pp. 120184
Author(s):  
G.D. Saraiva ◽  
L.F. Lobato ◽  
A.V.L. Ferreira ◽  
W. Paraguassu ◽  
A.J. Ramiro de Castro ◽  
...  
Keyword(s):  
Raman Scattering ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Diffraction Study ◽  
X Ray Diffraction ◽  
Temperature Dependent ◽  
X Ray

Pyrrolidinium-Based Ionic Liquids. 1-Butyl-1-methyl Pyrrolidinium Dicyanoamide: Thermochemical Measurement, Mass Spectrometry, and ab Initio Calculations

2008 ◽  
Vol 112 (37) ◽  
pp. 11734-11742 ◽  
Author(s):  
Vladimir N. Emel’yanenko ◽  
Sergey P. Verevkin ◽  
Andreas Heintz ◽  
Jo-Anne Corfield ◽  
Alexey Deyko ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Ionic Liquids ◽  
Ab Initio Calculations ◽  
Ab Initio

Prediction of Macroscopic Properties of Protic Ionic Liquids by Ab Initio Calculations

2007 ◽  
Vol 111 (35) ◽  
pp. 8717-8723 ◽  
Author(s):  
Henrik Markusson ◽  
Jean-Philippe Belières ◽  
Patrik Johansson ◽  
C. Austen Angell ◽  
Per Jacobsson
Keyword(s):  
Ionic Liquids ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Protic Ionic Liquids ◽  
Macroscopic Properties

Structure of AgI-AsSe Glasses by Raman Scattering and Ab Initio Calculations

2011 ◽  
pp. 217-223
Author(s):  
Ofeliya Kostadinova ◽  
T. Petkova ◽  
A. Chrissanthopoulos ◽  
Plamen Petkov ◽  
S. N. Yannopoulos
Keyword(s):  
Raman Scattering ◽  
Ab Initio Calculations ◽  
Ab Initio

scholarly journals Combined Experimental and Theoretical Studies: Lattice-Dynamical Studies at High Pressures with the Help of Ab Initio Calculations

Minerals ◽  
2021 ◽  
Vol 11 (11) ◽  
pp. 1283
Author(s):  
Francisco Javier Manjón ◽  
Juan Ángel Sans ◽  
Placida Rodríguez-Hernández ◽  
Alfonso Muñoz
Keyword(s):  
Raman Scattering ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Phase Change Materials ◽  
High Pressures ◽  
Complete Characterization ◽  
Vibrational Properties ◽  
Theoretical Studies ◽  
Experimental And Theoretical Studies

Lattice dynamics studies are important for the proper characterization of materials, since these studies provide information on the structure and chemistry of materials via their vibrational properties. These studies are complementary to structural characterization, usually by means of electron, neutron, or X-ray diffraction measurements. In particular, Raman scattering and infrared absorption measurements are very powerful, and are the most common and easy techniques to obtain information on the vibrational modes at the Brillouin zone center. Unfortunately, many materials, like most minerals, cannot be obtained in a single crystal form, and one cannot play with the different scattering geometries in order to make a complete characterization of the Raman scattering tensor of the material. For this reason, the vibrational properties of many materials, some of them known for millennia, are poorly known even under room conditions. In this paper, we show that, although it seems contradictory, the combination of experimental and theoretical studies, like Raman scattering experiments conducted at high pressure and ab initio calculations, is of great help to obtain information on the vibrational properties of materials at different pressures, including at room pressure. The present paper does not include new experimental or computational results. Its focus is on stressing the importance of combined experimental and computational approaches to understand materials properties. For this purpose, we show examples of materials already studied in different fields, including some hot topic areas such as phase change materials, thermoelectric materials, topological insulators, and new subjects as metavalent bonding.

Pressure-induced phase transition on K2MoO4: A Raman scattering study and ab initio calculations

2012 ◽  
Vol 196 ◽  
pp. 197-202 ◽  
Author(s):  
W. Paraguassu ◽  
G.D. Saraiva ◽  
S. Guerini ◽  
P.T.C. Freire ◽  
B.T.O. Abagaro ◽  
...  
Keyword(s):  
Phase Transition ◽  
Raman Scattering ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Scattering Study

Towards large-scale, fully ab initio calculations of ionic liquids

2011 ◽  
Vol 13 (10) ◽  
pp. 4189 ◽  
Author(s):  
Ekaterina I. Izgorodina
Keyword(s):  
Ionic Liquids ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Large Scale
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