Theoretical Investigation into the Key Role of Ru in the Epoxidation of Propylene over Cu2O(111)

2020 ◽  
Vol 124 (52) ◽  
pp. 28500-28509
Author(s):  
Rui-Shi Li ◽  
Tian-Tian Xiao ◽  
Gui-Chang Wang
Keyword(s):  
Theoretical Investigation ◽  
Epoxidation Of Propylene

Role of non-covalent interactions in the supramolecular architectures of mercury(ii) diphenyldithiophosphates: An experimental and theoretical investigation

2021 ◽  
Vol 45 (4) ◽  
pp. 2249-2263
Author(s):  
Pretam Kumar ◽  
Snehasis Banerjee ◽  
Anu Radha ◽  
Tahira Firdoos ◽  
Subash Chandra Sahoo ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Supramolecular Organization ◽  
Π Interactions ◽  
Supramolecular Architectures ◽  
Non Covalent Interactions ◽  
Covalent Interactions

The H-bond, spodium bond and CH⋯π interactions playing an important role in the supramolecular organization of two mercury(ii) diphenyldithiophosphate complexes have been discussed.

Role of Quantum-size Effects on the Dehydrogenation of CH4 on 3d TMn Clusters: DFT Calculations Combined with Data Mining

2022 ◽  
Author(s):  
Karla Furtado Andriani ◽  
Priscilla Felício Sousa ◽  
Felipe Orlando Morais ◽  
Juarez L. F. Da Silva
Keyword(s):  
Data Mining ◽  
Transition Metal ◽  
Dft Calculations ◽  
Theoretical Investigation ◽  
Size Effects ◽  
Metal Clusters ◽  
Quantum Size Effects ◽  
Transition Metal Clusters ◽  
Quantum Size

In this work, we report a theoretical investigation of the role of quantum-size effects (QSE) on the dehydrogenation of methane (CH4) on 3d transition-metal clusters, TMn , where TM =...

Experimental and Theoretical Investigation of the Role of Bismuth in Promoting the Selective Oxidation of Glycerol over Supported Pt–Bi Catalyst under Mild Conditions

ACS Catalysis ◽  
2020 ◽  
Vol 10 (11) ◽  
pp. 6071-6083 ◽  
Author(s):  
Shixiang Feng ◽  
Jun Yi ◽  
Hiroki Miura ◽  
Naoki Nakatani ◽  
Masahiko Hada ◽  
...  
Keyword(s):  
Selective Oxidation ◽  
Theoretical Investigation ◽  
Mild Conditions

Conformational preferences of N-acetyl-N′-methylprolineamide in different media: a 1H NMR and theoretical investigation

2019 ◽  
Vol 43 (4) ◽  
pp. 1757-1763 ◽  
Author(s):  
Carolyne B. Braga ◽  
Weslley G. D. P. Silva ◽  
Roberto Rittner
Keyword(s):  
1H Nmr ◽  
Theoretical Investigation ◽  
Conformational Preferences ◽  
Non Covalent Interactions ◽  
Covalent Interactions

The conformational preferences and role of non-covalent interactions on the geometries of Ac–Pro–NHMe were elucidated in isolated phase and solution.

Cation−π−Anion Interaction:  A Theoretical Investigation of the Role of Induction Energies

2007 ◽  
Vol 111 (32) ◽  
pp. 7980-7986 ◽  
Author(s):  
Dongwook Kim ◽  
Eun Cheol Lee ◽  
Kwang S. Kim ◽  
P. Tarakeshwar
Keyword(s):  
Theoretical Investigation ◽  
Anion Interaction
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