Density functional theory study on structural isomers and bonding of model complexes M(CO)5(BH3·PH3) (M=Cr, Mo, W) and W(CO)5(BH3·AH3) (A=N, P, As, Sb)

Journal of Organometallic Chemistry ◽

10.1016/j.jorganchem.2004.11.021 ◽

2005 ◽

Vol 690 (5) ◽

pp. 1147-1156 ◽

Author(s):

Alireza Ariafard ◽

Mostafa M. Amini ◽

Amirreza Azadmehr

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Structural Isomers ◽

Functional Theory ◽

Model Complexes

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Density functional theory study of model complexes for the revised nitrate reductase active site in Desulfovibrio desulfuricans NapA

JBIC Journal of Biological Inorganic Chemistry ◽

10.1007/s00775-009-0545-1 ◽

2009 ◽

Vol 14 (7) ◽

pp. 1023-1035 ◽

Author(s):

Matthias Hofmann

Keyword(s):

Density Functional Theory ◽

Nitrate Reductase ◽

Active Site ◽

Density Functional ◽

Desulfovibrio Desulfuricans ◽

Density Functional Theory Study ◽

Functional Theory ◽

Model Complexes

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WITHDRAWN: Density functional theory study of 9,10-anthraquinone and its structural isomers

Dyes and Pigments ◽

10.1016/j.dyepig.2006.05.038 ◽

2006 ◽

Author(s):

Farahnaz Nourmohammadian ◽

Issa Yavari ◽

Bita Mohtat ◽

S. Zia Shafaei

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Structural Isomers ◽

Functional Theory

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A density functional theory study of the alkali metal graphite intercalation compounds using model complexes

Carbon ◽

10.1016/j.carbon.2008.06.031 ◽

2008 ◽

Vol 46 (12) ◽

pp. 1-2

Author(s):

Masato Oshima ◽

Kaoru Takeda ◽

Yusuke Okabe ◽

Rika Matsumoto

Keyword(s):

Density Functional Theory ◽

Alkali Metal ◽

Density Functional ◽

Intercalation Compounds ◽

Density Functional Theory Study ◽

Functional Theory ◽

Graphite Intercalation Compounds ◽

Model Complexes ◽

Graphite Intercalation

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A density functional theory study of the alkali metal graphite intercalation compounds using model complexes

TANSO ◽

10.7209/tanso.2008.124 ◽

2008 ◽

Vol 2008 (233) ◽

pp. 124-130 ◽

Author(s):

Masato Oshima ◽

Kaoru Takeda ◽

Yusuke Okabe ◽

Rika Matsumoto

Keyword(s):

Density Functional Theory ◽

Alkali Metal ◽

Density Functional ◽

Intercalation Compounds ◽

Density Functional Theory Study ◽

Functional Theory ◽

Graphite Intercalation Compounds ◽

Model Complexes ◽

Graphite Intercalation

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Density functional theory study of 9,10-anthraquinone and its structural isomers

Dyes and Pigments ◽

10.1016/j.dyepig.2006.06.028 ◽

2007 ◽

Vol 75 (2) ◽

pp. 479-482 ◽

Author(s):

F NOURMOHAMMADIAN ◽

I YAVARI ◽

B MOHTAT ◽

S SHAFAEI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Structural Isomers ◽

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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