Density Functional Theory Study of Ligand Binding on CdSe (0001), (0001̄), and (112̄0) Single Crystal Relaxed and Reconstructed Surfaces: Implications for Nanocrystalline Growth

The Journal of Physical Chemistry B ◽

10.1021/jp064051f ◽

2006 ◽

Vol 110 (36) ◽

pp. 18007-18016 ◽

Author(s):

Jane Y. Rempel ◽

Bernhardt L. Trout ◽

Moungi G. Bawendi ◽

Klavs F. Jensen

Keyword(s):

Density Functional Theory ◽

Ligand Binding ◽

Single Crystal ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Reconstructed Surfaces

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A single-crystal ENDOR and density functional theory study of the oxidized states of the [NiFe] hydrogenase from Desulfovibrio vulgaris Miyazaki F

JBIC Journal of Biological Inorganic Chemistry ◽

10.1007/s00775-005-0048-7 ◽

2005 ◽

Vol 11 (1) ◽

pp. 41-51 ◽

Author(s):

Maurice van Gastel ◽

Matthias Stein ◽

Marc Brecht ◽

Olga Schröder ◽

Friedhelm Lendzian ◽

...

Keyword(s):

Density Functional Theory ◽

Single Crystal ◽

Density Functional ◽

Desulfovibrio Vulgaris ◽

Density Functional Theory Study ◽

Functional Theory

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Optical Properties and Density Functional Theory Study of Single Crystal Glycine

International Journal of Applied Physics and Mathematics ◽

10.7763/ijapm.2012.v2.116 ◽

2012 ◽

pp. 293-295 ◽

Author(s):

P. Kavitha ◽

J. Shanthi ◽

P. R. Deepthi

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Single Crystal ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Density functional theory study on the impact of heavy doping on Si intrinsic point defect properties and implications for single crystal growth from a melt

Journal of Applied Physics ◽

10.1063/1.4825222 ◽

2013 ◽

Vol 114 (15) ◽

pp. 153510 ◽

Author(s):

Koji Sueoka ◽

Eiji Kamiyama ◽

Jan Vanhellemont

Keyword(s):

Density Functional Theory ◽

Crystal Growth ◽

Single Crystal ◽

Density Functional ◽

Single Crystal Growth ◽

Intrinsic Point Defect ◽

Density Functional Theory Study ◽

Functional Theory ◽

Heavy Doping ◽

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Spectroelectrochemical and Density Functional Theory Study of Squaric Acid Adsorption and Oxidation at Gold Thin Film and Single Crystal Electrodes

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.8b03852 ◽

2018 ◽

Vol 122 (39) ◽

pp. 22352-22365

Author(s):

William Cheuquepán ◽

Antonio Rodes ◽

José Manuel Orts ◽

J. M. Feliu

Keyword(s):

Thin Film ◽

Density Functional Theory ◽

Single Crystal ◽

Density Functional ◽

Squaric Acid ◽

Density Functional Theory Study ◽

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 ◽

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 ◽

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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Density Functional Theory Study on Electronic and Magnetic Properties of Mn‐Doped (MgO)n (n=2–10) Clusters

Chinese Journal of Chemical Physics ◽

10.1063/1674-0068/26/01/35-42 ◽

2013 ◽

Vol 26 (1) ◽

pp. 35-42 ◽

Author(s):

Peng Wang ◽

Ming‐xia Yang ◽

Sheng‐li Zhang ◽

Shi‐ping Huang ◽

Hui‐ping Tian

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic And Magnetic Properties ◽

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