Density functional theory study of sulfur tolerance of copper: New copper–sulfur phase diagram

A Density Functional Theory study is performed to analyze both bulk and interfacial properties of solvent-polymer binary mixtures. The effects of increasing polymer chain length on the bulk phase diagram...

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Elasticity behavior, phonon spectra, and the pressure–temperature phase diagram of HfTi alloy: A density-functional theory study

Computational Materials Science ◽

10.1016/j.commatsci.2013.06.018 ◽

2014 ◽

Vol 82 ◽

pp. 5-11 ◽

Cited By ~ 10

Author(s):

Yong Lu ◽

Ping Zhang

Keyword(s):

Phase Diagram ◽

Density Functional Theory ◽

Density Functional ◽

Temperature Phase ◽

Density Functional Theory Study ◽

Functional Theory ◽

Phonon Spectra ◽

Temperature Phase Diagram

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Density functional theory study of sulfur tolerance of CO adsorption and dissociation on Rh–Ni binary metals

Applied Catalysis A General ◽

10.1016/j.apcata.2010.09.015 ◽

2010 ◽

Vol 389 (1-2) ◽

pp. 122-130 ◽

Cited By ~ 13

Author(s):

Kyungtae Lee ◽

Chunshan Song ◽

Michael J. Janik

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Co Adsorption ◽

Density Functional Theory Study ◽

Sulfur Tolerance ◽

Functional Theory ◽

Adsorption And Dissociation

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Density functional theory study for the enhanced sulfur tolerance of Ni catalysts by surface alloying

Applied Surface Science ◽

10.1016/j.apsusc.2017.06.164 ◽

2018 ◽

Vol 429 ◽

pp. 87-94 ◽

Cited By ~ 12

Author(s):

Bohyun Hwang ◽

Hyunguk Kwon ◽

Jeonghyun Ko ◽

Byung-Kook Kim ◽

Jeong Woo Han

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Surface Alloying ◽

Sulfur Tolerance ◽

Ni Catalysts ◽

Functional Theory

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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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