Ab initio calculations of temperature-dependent magnetostriction of Fe and A2Fe1−xGax within the disordered local moment picture

Physical Review B ◽

10.1103/physrevb.99.054415 ◽

2019 ◽

Vol 99 (5) ◽

Author(s):

George A. Marchant ◽

Christopher E. Patrick ◽

Julie B. Staunton

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Local Moment ◽

Temperature Dependent

Download Full-text

Strain-rate and temperature dependent plastic yield in carbon nanotubes from ab initio calculations

Applied Physics Letters ◽

10.1063/1.1695630 ◽

2004 ◽

Vol 84 (15) ◽

pp. 2775-2777 ◽

Author(s):

Traian Dumitrică ◽

Boris I. Yakobson

Keyword(s):

Carbon Nanotubes ◽

Ab Initio Calculations ◽

Strain Rate ◽

Ab Initio ◽

Temperature Dependent ◽

Download Full-text

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

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2021.120184 ◽

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 ◽

Download Full-text

Conformational stability of ethylenediamine from temperature dependent infrared spectra of liquid xenon solutions, r0 structural parameters, ab initio calculations, and vibrational assignments

Journal of Molecular Structure ◽

10.1016/j.molstruc.2010.09.007 ◽

2010 ◽

Vol 984 (1-3) ◽

pp. 58-67 ◽

Author(s):

James R. Durig ◽

Savitha S. Panikar ◽

Takuya Iwata ◽

Todor K. Gounev

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Infrared Spectra ◽

Structural Parameters ◽

Conformational Stability ◽

Liquid Xenon ◽

Temperature Dependent ◽

Vibrational Assignments ◽

Xenon Solutions ◽

R0 Structural Parameters

Download Full-text

Conformational stability from temperature dependent FT-IR spectra of liquid rare gas solutions, barriers to internal rotation, vibrational assignment, structural parameters and ab initio calculations for 3-bromopropene

Journal of Molecular Structure ◽

10.1016/s0022-2860(00)00508-1 ◽

2000 ◽

Vol 550-551 ◽

pp. 481-493 ◽

Author(s):

D.T Durig ◽

Z Yu

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Structural Parameters ◽

Conformational Stability ◽

Rare Gas ◽

Vibrational Assignment ◽

Temperature Dependent ◽

Ft Ir ◽

Rare Gas Solutions

Download Full-text

Temperature-dependent phonon lifetimes and thermal conductivity of silicon by inelastic neutron scattering and ab initio calculations

Physical Review B ◽

10.1103/physrevb.102.174311 ◽

2020 ◽

Vol 102 (17) ◽

Author(s):

D. S. Kim ◽

O. Hellman ◽

N. Shulumba ◽

C. N. Saunders ◽

J. Y. Y. Lin ◽

...

Keyword(s):

Thermal Conductivity ◽

Ab Initio Calculations ◽

Neutron Scattering ◽

Ab Initio ◽

Inelastic Neutron Scattering ◽

Inelastic Neutron ◽

Temperature Dependent

Download Full-text

Conformational and structural studies of chloromethylcyclopropane and bromomethylcyclopropane from temperature dependent FT-IR spectra of xenon solutions and ab initio calculations

Journal of Molecular Structure ◽

10.1016/s0022-2860(99)00094-0 ◽

1999 ◽

Vol 485-486 ◽

pp. 501-521 ◽

Author(s):

J.R. Durig ◽

S. Shen ◽

X. Zhu ◽

C.J. Wurrey

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Structural Studies ◽

Temperature Dependent ◽

Ft Ir ◽

Xenon Solutions

Download Full-text

Conformational behavior of ethyloxirane from infrared and Raman spectra, temperature dependent FT-IR spectra of xenon solutions, and ab initio calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(96)09250-2 ◽

1996 ◽

Vol 379 (1-3) ◽

pp. 267-282 ◽

Author(s):

James R. Durig ◽

Shiyu Shen ◽

T.K. Gounev ◽

Charles J. Wurrey

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Raman Spectra ◽

Conformational Behavior ◽

Infrared And Raman Spectra ◽

Temperature Dependent ◽

Ft Ir ◽

Xenon Solutions

Download Full-text

Spectra and structure of organophosphorus compounds LIX: conformational stability from temperature dependent FT-IR spectra of xenon solutions and ab initio calculations for ethyldifluorophosphine

Journal of Molecular Structure ◽

10.1016/s0022-2860(97)00169-5 ◽

1997 ◽

Vol 413-414 ◽

pp. 371-385 ◽

Author(s):

James R. Durig ◽

James B. Robb

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Organophosphorus Compounds ◽

Conformational Stability ◽

Temperature Dependent ◽

Ft Ir ◽

Xenon Solutions

Download Full-text

Insights into the thermoelectric properties of SnSe from ab initio calculations

Physical Chemistry Chemical Physics ◽

10.1039/c7cp01160a ◽

2017 ◽

Vol 19 (20) ◽

pp. 12804-12815 ◽

Author(s):

Robert L. González-Romero ◽

Alex Antonelli ◽

Juan J. Meléndez

Keyword(s):

Relaxation Time ◽

Ab Initio Calculations ◽

Ab Initio ◽

Detailed Analysis ◽

Thermoelectric Properties ◽

Phonon Spectrum ◽

Good Description ◽

Temperature Dependent ◽

Thermoelectric Coefficient

A good description of the thermoelectric coefficient is achieved using a temperature-dependent relaxation time and a detailed analysis of the phonon spectrum.

Download Full-text

Conformational Studies of Cyclopropylmethylacetylene from Temperature Dependent FT-IR Spectra of Xenon Solutions and Ab Initio Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp9834558 ◽

1999 ◽

Vol 103 (11) ◽

pp. 1509-1517 ◽

Author(s):

Gamil A. Guirgis ◽

C. J. Wurrey ◽

Zhenhong Yu ◽

Xiaodong Zhu ◽

James R. Durig

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Temperature Dependent ◽

Conformational Studies ◽

Ft Ir ◽

Xenon Solutions

Download Full-text