New Insight into the Formation of Nitrogen Sulfide: A Quantum Chemical Study

2010 ◽  
Vol 114 (1) ◽  
pp. 509-515 ◽  
Author(s):  
Priscila S. S. Pereira ◽  
Luiz G. M. Macedo ◽  
André S. Pimentel
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Insight Into

A quantum chemical study of hydrogen adsorption on carbon-supported palladium clusters

2019 ◽  
Vol 21 (38) ◽  
pp. 21577-21587 ◽  
Author(s):  
Lisa Warczinski ◽  
Christof Hättig
Keyword(s):  
Catalytic Hydrogenation ◽  
Quantum Chemical ◽  
Hydrogen Adsorption ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Palladium Clusters ◽  
Hydrogenation Reactions ◽  
Supported Palladium ◽  
Insight Into

A key step for achieving better insight into catalytic hydrogenation reactions is to understand in detail the process of hydrogen adsorption on the catalyst.

WHY DNA ELECTRICAL PROPERTIES CHANGE ON MOLECULAR OXYGEN DOPING: A QUANTUM-CHEMICAL STUDY

2004 ◽  
Vol 18 (16) ◽  
pp. 785-790 ◽  
Author(s):  
E. B. STARIKOV
Keyword(s):  
Electrical Properties ◽  
Molecular Oxygen ◽  
Electrical Conduction ◽  
Base Pair ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Chemical Mechanisms ◽  
Physico Chemical ◽  
Insight Into

A detailed semiempirical quantum-chemical study is reported on homogeneous adenosine-thymidine and guanosine-cytidine base pair steps, both pure ones and their complexes with oxygen molecules. The results of this study help gain detailed insight into physico-chemical mechanisms of electrical conduction control in DNA molecules when doping them with molecular oxygen or related molecules.

A quantum chemical study of the acidity of acetylene and 1,2-dihydrobuckminsterfullerene de-rivatives

2018 ◽  
Vol 59 (1) ◽  
pp. 51-53
Author(s):  
M. V. Makarova ◽  
◽  
S. G. Semenov ◽  
R. R. Kostikov ◽  
◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study
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