Low-temperature polymorphs ofZrO2andHfO2: A density-functional theory study

John E. Jaffe; Rafał A. Bachorz; Maciej Gutowski

doi:10.1103/physrevb.72.144107

Low-temperature polymorphs ofZrO2andHfO2: A density-functional theory study

Physical Review B ◽

10.1103/physrevb.72.144107 ◽

2005 ◽

Vol 72 (14) ◽

Cited By ~ 144

Author(s):

John E. Jaffe ◽

Rafał A. Bachorz ◽

Maciej Gutowski

Keyword(s):

Density Functional Theory ◽

Low Temperature ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Anode Materials for Low-Temperature Fuel Cells: A Density Functional Theory Study

Journal of Catalysis ◽

10.1006/jcat.2000.3136 ◽

2001 ◽

Vol 199 (1) ◽

pp. 123-131 ◽

Cited By ~ 253

Author(s):

E Christoffersen ◽

P Liu ◽

A Ruban ◽

H.L Skriver ◽

J.K Nørskov

Keyword(s):

Density Functional Theory ◽

Fuel Cells ◽

Low Temperature ◽

Anode Materials ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Low Temperature Fuel Cells

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Density functional theory study of the high- and low-temperature phases of cubic iron sulfide

Physical Review B ◽

10.1103/physrevb.82.235112 ◽

2010 ◽

Vol 82 (23) ◽

Cited By ~ 12

Author(s):

A. Devey ◽

N. H. de Leeuw

Keyword(s):

Density Functional Theory ◽

Low Temperature ◽

Density Functional ◽

Iron Sulfide ◽

Density Functional Theory Study ◽

Functional Theory

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Density-functional theory study of high hydrogen content complex hydrides Mg(BH 4 ) 2 at low temperature

Renewable Energy ◽

10.1016/j.renene.2015.12.044 ◽

2016 ◽

Vol 90 ◽

pp. 114-119 ◽

Cited By ~ 11

Author(s):

Souraya Goumri-Said ◽

Rashid Ahmed ◽

Mohammed Benali Kanoun

Keyword(s):

Density Functional Theory ◽

Low Temperature ◽

Hydrogen Content ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

High Hydrogen ◽

High Hydrogen Content ◽

Complex Hydrides

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A hybrid density functional theory study of the low-temperature dimethyl ether combustion pathways. I: Chain-propagation

Israel Journal of Chemistry ◽

10.1560/yqm7-5e5m-523q-aqg2 ◽

2002 ◽

Vol 42 (2-3) ◽

pp. 245-260 ◽

Cited By ~ 19

Author(s):

Amity Andersen ◽

Emily A. Carter

Keyword(s):

Density Functional Theory ◽

Low Temperature ◽

Dimethyl Ether ◽

Density Functional ◽

Chain Propagation ◽

Hybrid Density Functional Theory ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hybrid Density Functional

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Synthesis and density functional theory study of free-standing Fe-doped TiO2 nanotube array film for H2S gas sensing properties at low temperature

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2020.155015 ◽

2020 ◽

Vol 832 ◽

pp. 155015 ◽

Cited By ~ 1

Author(s):

Xin Tong ◽

Wenhao Shen ◽

Xuejin Zhang ◽

Jean-Pierre Corriou ◽

Hongxia Xi

Keyword(s):

Density Functional Theory ◽

Low Temperature ◽

Density Functional ◽

Gas Sensing ◽

Density Functional Theory Study ◽

Tio2 Nanotube Array ◽

Free Standing ◽

Functional Theory ◽

Nanotube Array ◽

Gas Sensing Properties

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Methylene imino radical H2CN : matrix isolation ESR and density functional theory study

Molecular Physics ◽

10.1080/002689799165107 ◽

1999 ◽

Vol 96 (6) ◽

pp. 993-1000 ◽

Cited By ~ 2

Author(s):

PAUL H. KASAI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory

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A Density Functional Theory Study of 2-Chlorothiophene Adsorption on Rh(111) Surface

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.90513 ◽

2010 ◽

Vol 31 (1) ◽

pp. 49-55

Author(s):

Zhanhong CHEN ◽

Kaining DING ◽

Xianglan XU ◽

Junqian LI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Density Functional Theory Study on the Relationship between Polymerization Activity and Substituent Electronic Effect of Polyolefin Catalysts

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.00126 ◽

2010 ◽

Vol 31 (9) ◽

pp. 1127-1131

Author(s):

Huayi LI ◽

Liaoyun ZHANG ◽

Youliang HU

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic Effect ◽

Density Functional Theory Study ◽

Functional Theory ◽

The Relationship

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Density Functional Theory Study of the Gas Phase and Surface Reaction Kinetics for the MOVPE Growth of GaAs1–yBiy

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b10399 ◽

2020 ◽

Vol 124 (9) ◽

pp. 1682-1697

Author(s):

Ryan C. Lucas ◽

Dane Morgan ◽

Thomas F. Kuech

Keyword(s):

Density Functional Theory ◽

Reaction Kinetics ◽

Gas Phase ◽

Density Functional ◽

Surface Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Movpe Growth ◽

Surface Reaction Kinetics

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Structural Stability of Ruthenium Nanoparticles: A Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b08672 ◽

2017 ◽

Vol 121 (49) ◽

pp. 27445-27452 ◽

Cited By ~ 21

Author(s):

Yusuke Nanba ◽

Takayoshi Ishimoto ◽

Michihisa Koyama

Keyword(s):

Density Functional Theory ◽

Structural Stability ◽

Density Functional ◽

Density Functional Theory Study ◽

Ruthenium Nanoparticles ◽

Functional Theory

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