Interaction of Methyl β-d-Xylopyranoside with Metal Ions:  Density Functional Theory Study of Cationic and Neutral Bridging and Pendant Complexes

2008 ◽  
Vol 112 (8) ◽  
pp. 1823-1831 ◽  
Author(s):  
Sajjad Karamat ◽  
Walter M. F. Fabian
Keyword(s):  
Density Functional Theory ◽  
Metal Ions ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

Density Functional Theory Study on the Interactions of Metal Ions with Long Chain Deprotonated Carboxylic Acids

2015 ◽  
Vol 119 (40) ◽  
pp. 10195-10203 ◽  
Author(s):  
Aleksandar Y. Mehandzhiyski ◽  
Enrico Riccardi ◽  
Titus S. van Erp ◽  
Henrik Koch ◽  
Per-Olof Åstrand ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Metal Ions ◽  
Carboxylic Acids ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Long Chain

Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study

2013 ◽  
Vol 52 (23) ◽  
pp. 13415-13423 ◽  
Author(s):  
Stepan Stepanović ◽  
Ljubica Andjelković ◽  
Matija Zlatar ◽  
Katarina Andjelković ◽  
Maja Gruden-Pavlović ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Metal Ions ◽  
Spin State ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Coordination Patterns

Comprehensive Density Functional Theory Study on the Mechanism of Activation of the Nonapeptide Hormone Oxytocin by Metal Ions

2010 ◽  
Vol 114 (3) ◽  
pp. 1417-1423 ◽  
Author(s):  
Xuee Xu ◽  
Wenbo Yu ◽  
Zhijian Huang ◽  
Zijing Lin
Keyword(s):  
Density Functional Theory ◽  
Metal Ions ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

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

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

Structural Stability of Ruthenium Nanoparticles: A Density Functional Theory Study

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

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

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 ◽  
Mn Doped
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