scholarly journals Understanding the chemical dynamics of the reactions of dicarbon with 1-butyne, 2-butyne, and 1,2-butadiene – toward the formation of resonantly stabilized free radicals

2014 ◽  
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pp. 12150-12163 ◽  
Author(s):  
Dorian S. N. Parker ◽  
Surajit Maity ◽  
Beni B. Dangi ◽  
Ralf I. Kaiser ◽  
Alexander Landera ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Free Radicals ◽  
Chemical Dynamics ◽  
Structure Investigation ◽  
Specific Reaction ◽  
Reaction Routes

Experimental and electronic structure investigation of the reactions of dicarbon with C4H6 isomers and their isomer specific reaction routes.

Electronic structure investigation of a charge density wave coupled to a metal-to-metal transition in Ce3Co4Sn13

2018 ◽  
Vol 98 (23) ◽  
Author(s):  
A. Singh ◽  
H. Y. Huang ◽  
Y. Y. Chin ◽  
Y. F. Liao ◽  
T. C. Huang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Charge Density ◽  
Charge Density Wave ◽  
Density Wave ◽  
Structure Investigation ◽  
A Charge

The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory

2014 ◽  
Vol 185 (3) ◽  
pp. 1074-1080 ◽  
Author(s):  
Upakarasamy Lourderaj ◽  
Rui Sun ◽  
Swapnil C. Kohale ◽  
George L. Barnes ◽  
Wibe A. de Jong ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Software Package ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Chemical Dynamics ◽  
Tight Coupling ◽  
Dynamics Simulations

scholarly journals Phase transition and electronic structure investigation of MoS2-reduced graphene oxide nanocomposite decorated with Au nanoparticles

2019 ◽  
Vol 30 (47) ◽  
pp. 475707 ◽  
Author(s):  
Yunier Garcia-Basabe ◽  
Gabriela F Peixoto ◽  
Daniel Grasseschi ◽  
Eric C Romani ◽  
Flávio C Vicentin ◽  
...  
Keyword(s):  
Phase Transition ◽  
Electronic Structure ◽  
Graphene Oxide ◽  
Reduced Graphene Oxide ◽  
Au Nanoparticles ◽  
Structure Investigation ◽  
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Electronic structure investigation of the Al4O4 molecule

2000 ◽  
Vol 324 (1-3) ◽  
pp. 108-114 ◽  
Author(s):  
Ch Chang ◽  
A.B.C Patzer ◽  
E Sedlmayr ◽  
T Steinke ◽  
D Sülzle
Keyword(s):  
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