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 ◽

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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Characterization of theTiSiO4structure and its pressure-induced phase transformations: Density functional theory study

Physical Review B ◽

10.1103/physrevb.80.094105 ◽

2009 ◽

Vol 80 (9) ◽

Author(s):

L. Gracia ◽

A. Beltrán ◽

D. Errandonea

Keyword(s):

Density Functional Theory ◽

Phase Transformations ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Density Functional Theory Study of the High‐Pressure Characterization of Nitrogen‐Rich Energetic Materials: Bis‐triaminoguanidinium Azotetrazolate (TAGzT)

physica status solidi (b) ◽

10.1002/pssb.202100365 ◽

2021 ◽

Author(s):

Yi-Hua Du ◽

Yun-Dan Gan ◽

Mi Zhong ◽

Fu-Sheng Liu ◽

Zheng-Tang Liu ◽

...

Keyword(s):

Density Functional Theory ◽

High Pressure ◽

Energetic Materials ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Triaminoguanidinium Azotetrazolate

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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) ◽

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 ◽

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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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 ◽

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 ◽

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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Characterization of methanethiolate on some transition metals: A first-principle density functional theory study

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2008.04.034 ◽

2008 ◽

Vol 862 (1-3) ◽

pp. 80-84 ◽

Author(s):

Jiao Jiao ◽

Shao-Yue Bu ◽

Gui-Chang Wang ◽

Xian-He Bu

Keyword(s):

Density Functional Theory ◽

Transition Metals ◽

Density Functional ◽

First Principle ◽

Density Functional Theory Study ◽

Functional Theory ◽

Principle Density Functional Theory

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Characterization of the High-Pressure Structural Transition and Thermodynamic Properties in Sodium Chloride: A Computational Investigation on the Basis of the Density Functional Theory

The Journal of Physical Chemistry B ◽

10.1021/jp805945v ◽

2008 ◽

Vol 112 (44) ◽

pp. 13898-13905 ◽

Author(s):

Cheng Lu ◽

Xiao-Yu Kuang ◽

Qin-Sheng Zhu

Keyword(s):

Density Functional Theory ◽

High Pressure ◽

Sodium Chloride ◽

Thermodynamic Properties ◽

Density Functional ◽

Structural Transition ◽

Computational Investigation ◽

Functional Theory ◽

The Density Functional Theory

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Synthesis and Characterization of Four Coordinated Palladium (II) Complex with N2O Donor Schiff Base: Interaction with Calf Thymus-DNA, Density Functional Theory Study and Antibacterial Activity

Journal of Chemical and Biological Interfaces ◽

10.1166/jcbi.2013.1013 ◽

2013 ◽

Vol 1 (2) ◽

pp. 100-107 ◽

Author(s):

Madhumita Hazra ◽

Tanushree Dolai ◽

Akhil Pandey ◽

Subrata Kumar Dey ◽

Animesh Patra

Keyword(s):

Density Functional Theory ◽

Antibacterial Activity ◽

Density Functional ◽

Synthesis And Characterization ◽

Density Functional Theory Study ◽

Base Interaction ◽

Functional Theory ◽

Calf Thymus ◽

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Characterization of methoxy adsorption on some transition metals: A first principles density functional theory study

The Journal of Chemical Physics ◽

10.1063/1.1839552 ◽

2005 ◽

Vol 122 (4) ◽

pp. 044707 ◽

Author(s):

Gui-Chang Wang ◽

Yu-Hua Zhou ◽

Junji Nakamura

Keyword(s):

Density Functional Theory ◽

Transition Metals ◽

First Principles ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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