Periodic density functional theory study of the high-pressure behavior of crystalline 7,2′-anhydro-β-d-arabinosylorotidine

Ying Guo; Qingqing Liu; Xingqiang Zhao

doi:10.1002/poc.3590

Periodic density functional theory study of the high-pressure behavior of crystalline 7,2′-anhydro-β-d-arabinosylorotidine

Journal of Physical Organic Chemistry ◽

10.1002/poc.3590 ◽

2016 ◽

Vol 30 (1) ◽

pp. e3590 ◽

Cited By ~ 4

Author(s):

Ying Guo ◽

Qingqing Liu ◽

Xingqiang Zhao

Keyword(s):

Density Functional Theory ◽

High Pressure ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Pressure Behavior

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Periodic density functional theory study of the high-pressure behavior of crystalline l-serine-l-ascorbic acid

Journal of Molecular Modeling ◽

10.1007/s00894-015-2890-z ◽

2015 ◽

Vol 22 (1) ◽

Cited By ~ 9

Author(s):

Limin Chen ◽

Chunsheng Liu ◽

Henan Fang ◽

Qiyun Xie ◽

Chengkai Kong ◽

...

Keyword(s):

Density Functional Theory ◽

High Pressure ◽

Ascorbic Acid ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Pressure Behavior

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Density functional theory study of high-pressure behavior of crystalline hexanitrostilbene

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2009.06.029 ◽

2009 ◽

Vol 910 (1-3) ◽

pp. 148-153 ◽

Cited By ~ 22

Author(s):

Weihua Zhu ◽

Chunhong Shi ◽

Heming Xiao

Keyword(s):

Density Functional Theory ◽

High Pressure ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Pressure Behavior

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Periodic density functional theory study of the high-pressure behavior of energetic crystalline 1,4-dinitrofurazano[3, 4-b]piperazine

Journal of Molecular Modeling ◽

10.1007/s00894-012-1547-4 ◽

2012 ◽

Vol 19 (1) ◽

pp. 305-314 ◽

Cited By ~ 4

Author(s):

Wentao Wang ◽

Weihua Zhu ◽

Jinshan Li ◽

Bibo Cheng ◽

Heming Xiao

Keyword(s):

Density Functional Theory ◽

High Pressure ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Pressure Behavior

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Characterization of the High-Pressure Structures and Phase Transformations in SnO2. A Density Functional Theory Study

The Journal of Physical Chemistry B ◽

10.1021/jp067443v ◽

2007 ◽

Vol 111 (23) ◽

pp. 6479-6485 ◽

Cited By ~ 50

Author(s):

L. Gracia ◽

A. Beltrán ◽

J. Andrés

Keyword(s):

Density Functional Theory ◽

High Pressure ◽

Phase Transformations ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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High-pressure behavior of crystalline FOX-7 by density functional theory calculations

Computational Materials Science ◽

10.1016/j.commatsci.2007.10.008 ◽

2008 ◽

Vol 42 (4) ◽

pp. 698-703 ◽

Cited By ~ 60

Author(s):

Jijun Zhao ◽

Hong Liu

Keyword(s):

Density Functional Theory ◽

High Pressure ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Pressure Behavior

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Ground-state properties and high-pressure behavior of plutonium dioxide: Density functional theory calculations

Physical Review B ◽

10.1103/physrevb.82.144110 ◽

2010 ◽

Vol 82 (14) ◽

Cited By ~ 95

Author(s):

Ping Zhang ◽

Bao-Tian Wang ◽

Xian-Geng Zhao

Keyword(s):

Density Functional Theory ◽

High Pressure ◽

Ground State ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Plutonium Dioxide ◽

Functional Theory ◽

Pressure Behavior ◽

Ground State Properties

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A new determination method of absolute adsorption isotherm of supercritical gases under high pressure with a special relevance to density-functional theory study

The Journal of Chemical Physics ◽

10.1063/1.1344926 ◽

2001 ◽

Vol 114 (9) ◽

pp. 4196-4205 ◽

Cited By ~ 89

Author(s):

Katsuyuki Murata ◽

Mustapha El-Merraoui ◽

Katsumi Kaneko

Keyword(s):

Density Functional Theory ◽

High Pressure ◽

Adsorption Isotherm ◽

Density Functional ◽

Determination Method ◽

Density Functional Theory Study ◽

Functional Theory ◽

Absolute Adsorption ◽

Special Relevance

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Density functional theory study of high-pressure effect on crystalline 4,4′,6,6′-tetra(azido)hydrazo-1,3,5-triazine

Journal of Computational Chemistry ◽

10.1002/jcc.23011 ◽

2012 ◽

Vol 33 (22) ◽

pp. 1820-1830 ◽

Cited By ~ 10

Author(s):

Fang Wang ◽

Hong-Chen Du ◽

Hui Liu ◽

Xue-Dong Gong

Keyword(s):

Density Functional Theory ◽

High Pressure ◽

Density Functional ◽

Pressure Effect ◽

Density Functional Theory Study ◽

Functional Theory ◽

High Pressure Effect

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High-pressure behavior of dense hydrogen up to 3.5 TPa from density functional theory calculations

Journal of Applied Physics ◽

10.1063/1.3694793 ◽

2012 ◽

Vol 111 (6) ◽

pp. 063510 ◽

Cited By ~ 27

Author(s):

Hua Y. Geng ◽

Hong X. Song ◽

J. F. Li ◽

Q. Wu

Keyword(s):

Density Functional Theory ◽

High Pressure ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Pressure Behavior

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The mechanical, electronic and optical properties of KH under high pressure: a density functional theory study

Materials Research Express ◽

10.1088/2053-1591/aa5f1b ◽

2017 ◽

Vol 4 (3) ◽

pp. 036201 ◽

Cited By ~ 1

Author(s):

An Xinyou ◽

Geng Feng ◽

Ren Weiyi ◽

Yang Hui ◽

He Ziqi ◽

...

Keyword(s):

Density Functional Theory ◽

High Pressure ◽

Optical Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic And Optical Properties

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