Insights into the Structure and Reactivity of Acylperoxo Complexes in the Kochi−Jacobsen−Katsuki Catalytic System. A Density Functional Study

2003 ◽  
Vol 125 (45) ◽  
pp. 13879-13889 ◽  
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Ilja V. Khavrutskii ◽  
Djamaladdin G. Musaev ◽  
Keiji Morokuma
Keyword(s):  
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Density Functional ◽  
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Density Functional Study ◽  
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Local-symmetry distortion, optical properties, and plasmonic states of monoclinic Hf0.5Zr0.5O2 system: a density-functional study

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Vol 5 (9) ◽  
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Shibghatullah Muhammady ◽  
Yudhi Kurniawan ◽  
Suryana ◽  
Yudi Darma
Keyword(s):  
Optical Properties ◽  
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Local Symmetry ◽  
Functional Study ◽  
Density Functional Study ◽  
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Composition dependence in mechanical properties of zinc-blende compounds associated with the CdxZn1–xSyTe1–y system: a density functional study

2021 ◽  
Vol 44 (2) ◽  
Author(s):  
Sayantika Chanda ◽  
Manish Debbarma ◽  
Debankita Ghosh ◽  
Bimal Debnath ◽  
Surya Chattopadhyaya
Keyword(s):  
Mechanical Properties ◽  
Density Functional ◽  
Composition Dependence ◽  
Functional Study ◽  
Density Functional Study ◽  
System A ◽  
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Combinedab initio and density functional study of ring chain tautomerism in benzofurazan-1-oxide

10.1002/jcc.5 ◽  
1996 ◽  
Vol 17 (16) ◽  
pp. 1848-1856 ◽  
Author(s):  
Guntram Rauhut
Keyword(s):  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

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Transition Metal ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

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2008 ◽  
Vol 128 (9) ◽  
pp. 094307 ◽  
Author(s):  
Ellie L. Uzunova ◽  
Hans Mikosch ◽  
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Electronic Structure ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
3D Elements

scholarly journals Density functional study of non-isothermal hard sphere fluids

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Isamu Kusaka
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Density Functional ◽  
Functional Study ◽  
Density Functional Study

scholarly journals Density Functional Study of Metal-to-Ligand Charge Transfer and Hole-Hopping in Ruthenium(II) Complexes with Alkyl-Substituted Bipyridine Ligands

ACS Omega ◽  
2020 ◽  
Author(s):  
Salmahaminati ◽  
Minori Abe ◽  
Indra Purnama ◽  
Jacob Yan Mulyana ◽  
Masahiko Hada
Keyword(s):  
Charge Transfer ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Ligand Charge Transfer
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