Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Sanjiv K. Jha"'
Autor:
Igor Vasiliev, Sanjiv K. Jha
Publikováno v:
The Journal of Physical Chemistry C. 122:24996-25006
Raman and infrared (IR) spectroscopies are fast, efficient, and nondestructive techniques commonly used for structural characterization of nanoscale materials. The complimentary characters of the Raman and IR spectroscopies make them ideally suited f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::de091e238a6ad30476aca65d0ee1bd09
https://doi.org/10.1021/acs.jpcc.8b06274
https://doi.org/10.1021/acs.jpcc.8b06274
Publikováno v:
Surface Science. 668:54-60
Insensitive munitions (IM) compounds such as DNAN (2,4-dinitroanisole), NTO (3-nitro-1,2,4-triazol-5-one), NQ (nitroguanidine), and FOX7 (1,1-diamino-2,2-dinitroethene) reduce the risk of accidental explosions due to shock and high temperature exposu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::69906463d721088da9dbbdf853002d6b
https://doi.org/10.1016/j.susc.2017.10.004
https://doi.org/10.1016/j.susc.2017.10.004
Autor:
Gopinath Subramanian, J. Paige Buchanan, Sanjiv K. Jha, Guido Todde, Robert D. Moser, Manoj K. Shukla, Michael Roth
Publikováno v:
The Journal of Physical Chemistry C. 122:1288-1298
We applied plane-wave density functional theory to study the effects of chemical functionalizations of graphene and carbon nanotube (CNT) on the properties of graphene–CNT complexes. The functionalizations of graphene and CNT were modeled by covale
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8ea9adc3cfadb6a6e60fd99181863ab1
https://doi.org/10.1021/acs.jpcc.7b07502
https://doi.org/10.1021/acs.jpcc.7b07502
Publikováno v:
The Journal of Physical Chemistry C. 119:18719-18728
We applied ab initio computational methods based on density functional theory to study the properties of graphene and single-walled carbon nanotubes functionalized with benzyne. The calculations were carried out using the SIESTA electronic structure
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5ecb94f22c4433b2d7355bd19bf80297
https://doi.org/10.1021/acs.jpcc.5b04065
https://doi.org/10.1021/acs.jpcc.5b04065
Publikováno v:
The Journal of chemical physics. 145(7)
We examine the effects of compressive external forces on the mechanisms of the parent Diels-Alder (DA) reaction between butadiene and ethylene. Reaction pathways and transition states were calculated using the nudged elastic band method within a mech
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6ad89ddd207c817f2e9e84ab84269c6e
https://pubmed.ncbi.nlm.nih.gov/27544105
https://pubmed.ncbi.nlm.nih.gov/27544105
Autor:
Manoj K. Shukla, Guido Todde, Michael Roth, Sanjiv K. Jha, Robert D. Moser, Gopinath Subramanian, J. Paige Buchanan
Publikováno v:
The Journal of Chemical Physics. 149:054703
We investigate computationally the role of Stone-Wales (SW) defects on the interfacial interactions among graphene, carbon nanotubes (CNTs), and Nylon 6 using density functional theory (DFT) and the empirical force-field. Our first-principles DFT cal
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::717633aee34941bb6d429350cda3cd72
https://doi.org/10.1063/1.5032081
https://doi.org/10.1063/1.5032081
Publikováno v:
International Journal of Quantum Chemistry. 117:e25426
Experimental and theoretical studies have proposed different initiation reactions for the decomposition of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX). Three primary reactions are considered to start RDX decomposition: homolytic NN bond fission, HO
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e28c0ec66a9b5f298d6618bea7625d0c
https://doi.org/10.1002/qua.25426
https://doi.org/10.1002/qua.25426
Autor:
Sanjiv K. Jha, Gary Chandler, Jill Garcia, Nikolai G. Kalugin, Liliya V. Frolova, Eric A. Shaner, Igor V. Magedov, Mekan Ovezmyradov, Donald Bethke, Aaron Harper, Igor Vasiliev
The tetracyanoethylene oxide (TCNEO) functionalization of chemical vapor deposition grown large area graphene and graphite was performed using reaction of TCNEO with carbon surface in chlorobenzene. The successful functionalization has been confirmed
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fdbc9865a86b7476a3340a5d4b558665
https://europepmc.org/articles/PMC4251559/
https://europepmc.org/articles/PMC4251559/
