Vibrational properties of molecule and crystal of TATB: A comparative density functional study

Hong Liu; Jijun Zhao; Guangfu Ji; Dongqing Wei; Zizheng Gong

doi:10.1016/j.physleta.2006.04.096

Vibrational properties of molecule and crystal of TATB: A comparative density functional study

Physics Letters A ◽

10.1016/j.physleta.2006.04.096 ◽

2006 ◽

Vol 358 (1) ◽

pp. 63-69 ◽

Cited By ~ 26

Author(s):

Hong Liu ◽

Jijun Zhao ◽

Guangfu Ji ◽

Dongqing Wei ◽

Zizheng Gong

Keyword(s):

Density Functional ◽

Functional Study ◽

Vibrational Properties ◽

Density Functional Study

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van der Waals density functional study of energetic, structural, and vibrational properties of small water clusters and iceIh

Physical Review B ◽

10.1103/physrevb.84.045116 ◽

2011 ◽

Vol 84 (4) ◽

Cited By ~ 40

Author(s):

Brian Kolb ◽

T. Thonhauser

Keyword(s):

Density Functional ◽

Water Clusters ◽

Van Der Waals ◽

Functional Study ◽

Vibrational Properties ◽

Density Functional Study ◽

Small Water

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A density-functional study of the structural, electronic, magnetic, and vibrational properties of Ti8C12 metallocarbohedrynes

The Journal of Chemical Physics ◽

10.1063/1.2055181 ◽

2005 ◽

Vol 123 (15) ◽

pp. 154106 ◽

Cited By ~ 17

Author(s):

M. A. Sobhy ◽

A. W. Castleman ◽

J. O. Sofo

Keyword(s):

Density Functional ◽

Functional Study ◽

Vibrational Properties ◽

Density Functional Study

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Density functional study of the electronic and vibrational properties of TiOCl

Physical Review B ◽

10.1103/physrevb.76.235126 ◽

2007 ◽

Vol 76 (23) ◽

Cited By ~ 10

Author(s):

L. Pisani ◽

R. Valentí ◽

B. Montanari ◽

N. M. Harrison

Keyword(s):

Density Functional ◽

Functional Study ◽

Vibrational Properties ◽

Density Functional Study

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Variation of spectral, structural, and vibrational properties within the intrinsically fluorescent proteins family: A density functional study

Journal of Computational Chemistry ◽

10.1002/jcc.20764 ◽

2007 ◽

Vol 28 (14) ◽

pp. 2366-2377 ◽

Cited By ~ 30

Author(s):

Riccardo Nifosí ◽

Pietro Amat ◽

Valentina Tozzini

Keyword(s):

Density Functional ◽

Fluorescent Proteins ◽

Functional Study ◽

Vibrational Properties ◽

Density Functional Study

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Structure, electronic, and vibrational properties of glassy Ga11Ge11Te78: Experimentally constrained density functional study

Physical Review B ◽

10.1103/physrevb.86.094108 ◽

2012 ◽

Vol 86 (9) ◽

Cited By ~ 29

Author(s):

I. Voleská ◽

J. Akola ◽

P. Jóvári ◽

J. Gutwirth ◽

T. Wágner ◽

...

Keyword(s):

Density Functional ◽

Functional Study ◽

Vibrational Properties ◽

Density Functional Study

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Structural and Vibrational Properties of Trehalose: A Density Functional Study

The Journal of Physical Chemistry B ◽

10.1021/jp994346b ◽

2000 ◽

Vol 104 (26) ◽

pp. 6313-6317 ◽

Cited By ~ 34

Author(s):

P. Ballone ◽

M. Marchi ◽

C. Branca ◽

S. Magazú

Keyword(s):

Density Functional ◽

Functional Study ◽

Vibrational Properties ◽

Density Functional Study

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Density functional study of the structural, electronic, and vibrational properties ofβ-Ba2TiO4

Physical Review B ◽

10.1103/physrevb.88.245108 ◽

2013 ◽

Vol 88 (24) ◽

Cited By ~ 1

Author(s):

William D. Parker ◽

S. M. Nakhmanson

Keyword(s):

Density Functional ◽

Functional Study ◽

Vibrational Properties ◽

Density Functional Study

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Structural, elastic, and vibrational properties of layered titanium dichalcogenides: A van der Waals density functional study

The Journal of Chemical Physics ◽

10.1063/1.4770293 ◽

2012 ◽

Vol 137 (22) ◽

pp. 224509 ◽

Cited By ~ 7

Author(s):

Hong Ding ◽

Bin Xu

Keyword(s):

Density Functional ◽

Van Der Waals ◽

Functional Study ◽

Vibrational Properties ◽

Density Functional Study ◽

Titanium Dichalcogenides

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Structure, electronic, and vibrational properties of amorphousAsS2andAgAsS2: Experimentally constrained density functional study

Physical Review B ◽

10.1103/physrevb.89.064202 ◽

2014 ◽

Vol 89 (6) ◽

Cited By ~ 8

Author(s):

J. Akola ◽

P. Jóvári ◽

I. Kaban ◽

I. Voleská ◽

J. Kolář ◽

...

Keyword(s):

Density Functional ◽

Functional Study ◽

Vibrational Properties ◽

Density Functional Study

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Alteration of structural, electronic, and vibrational properties of amorphous GeTe by selenium substitution: An experimentally constrained density functional study

Physical Review B ◽

10.1103/physrevb.104.144204 ◽

2021 ◽

Vol 104 (14) ◽

Author(s):

M. Micoulaut ◽

A. Piarristeguy ◽

O. Masson ◽

R. Escalier ◽

H. Flores-Ruiz ◽

...

Keyword(s):

Density Functional ◽

Functional Study ◽

Vibrational Properties ◽

Density Functional Study ◽

Selenium Substitution

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