Additive contribution of mixed bridges to magnetic exchange interaction in hydroxo- and carbonato-bridged chromium(III) dimers: a density functional theory study

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(03)00208-2 ◽

2003 ◽

Vol 634 (1-3) ◽

pp. 11-21 ◽

Author(s):

Qinghua Ren ◽

Zhida Chen

Keyword(s):

Density Functional Theory ◽

Exchange Interaction ◽

Density Functional ◽

Density Functional Theory Study ◽

Magnetic Exchange Interaction ◽

Magnetic Exchange ◽

Functional Theory ◽

Additive Contribution

Download Full-text

Comparative study on effects of bridging and terminal ligands on magnetic exchange interaction in [(NH3)5Cr((μ-X)Cr(NH3)4L]n+ (X=O, OH; L=OH, OH2, NH3; n=4, 5): density functional theory study

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2004.11.043 ◽

2005 ◽

Vol 719 (1-3) ◽

pp. 159-168 ◽

Author(s):

Qinghua Ren ◽

Zhida Chen

Keyword(s):

Density Functional Theory ◽

Comparative Study ◽

Exchange Interaction ◽

Density Functional ◽

Density Functional Theory Study ◽

Magnetic Exchange Interaction ◽

Magnetic Exchange ◽

Functional Theory

Download Full-text

Magnetic Exchange Interaction in [BNITPhOPr] and [Cu(Cl2CHCO2)2(NITpPy)2(H2O)]: A Density Functional Theory Study

Journal of the Chinese Chemical Society ◽

10.1002/jccs.200300094 ◽

2003 ◽

Vol 50 (3B) ◽

pp. 645-653 ◽

Author(s):

Jie Ren ◽

Hai-Yan Wei ◽

Fan Wang ◽

Zhi-Da Chen ◽

Qi-Hua Zhao

Keyword(s):

Density Functional Theory ◽

Exchange Interaction ◽

Density Functional ◽

Density Functional Theory Study ◽

Magnetic Exchange Interaction ◽

Magnetic Exchange ◽

Functional Theory

Download Full-text

Magnetic exchange interaction in the μ-hydroxo bridged vanadium(IV) dimers: a density functional theory combined with broken-symmetry approach

Chemical Physics Letters ◽

10.1016/s0009-2614(01)00909-5 ◽

2001 ◽

Vol 345 (3-4) ◽

pp. 353-360 ◽

Author(s):

Lei Zhang ◽

Zhida Chen

Keyword(s):

Density Functional Theory ◽

Exchange Interaction ◽

Density Functional ◽

Broken Symmetry ◽

Magnetic Exchange Interaction ◽

Magnetic Exchange ◽

Functional Theory ◽

Symmetry Approach ◽

Broken Symmetry Approach

Download Full-text

A Density Functional Theory Study of the Magnetic Exchange Coupling in Dinuclear Manganese(II) Inverse Crown Structures

The Journal of Physical Chemistry A ◽

10.1021/jp907200u ◽

2009 ◽

Vol 113 (50) ◽

pp. 14008-14013 ◽

Author(s):

Ederley Vélez ◽

Antonio Alberola ◽

Víctor Polo

Keyword(s):

Density Functional Theory ◽

Exchange Coupling ◽

Density Functional ◽

Density Functional Theory Study ◽

Magnetic Exchange ◽

Functional Theory ◽

Magnetic Exchange Coupling

Download Full-text

Magnetic exchange of trinuclear spin frustration system: CASPT2 and density functional theory study on hydroxo-bridged chromium complex [Cr3(NH3)10(OH)4]·Br5

Chemical Physics Letters ◽

10.1016/j.cplett.2005.03.080 ◽

2005 ◽

Vol 407 (1-3) ◽

pp. 147-152 ◽

Author(s):

Haiyan Wei ◽

Bingwu Wang ◽

Zhida Chen

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Spin Frustration ◽

Magnetic Exchange ◽

Functional Theory ◽

Chromium Complex

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text