Hari Ji Singh
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Explore the profile of Hari Ji Singh including associated specialties, affiliations and a list of published articles.
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8
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13
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Recent Articles
1.
Upadhyay M, Sengupta S, Singh H
J Mol Model
. 2015 Jan;
21(1):18.
PMID: 25617209
The present study undertook the design of nitro and dinitroamino compounds from the skeleton of isomeric N-oxides of octaazanaphthalene, using computational methods to predict their degradation and explosive characteristics. The...
2.
Mishra B, Singh H, Tiwari L
J Mol Model
. 2014 Oct;
20(10):2475.
PMID: 25304366
Theoretical investigations were carried out on the gas-phase reactions of CF3C(O)OCH2CH3, ethyl trifluoroacetate (ETFA) with Cl atoms by means of modern density functional theory methods. The optimized geometries, frequencies and...
3.
Singh H, Upadhyay M, Sengupta S
J Mol Model
. 2014 Apr;
20(4):2205.
PMID: 24691532
Density functional theory calculations of 13 aminonitro compounds based on the benzo[1,2,4]triazine fused-ring system were performed. The geometries of all 13 species were optimized at the B3LYP/6-31G(d) level of theory....
4.
Singh H, Gour N, Rao P, Tiwari L
J Mol Model
. 2013 Sep;
19(11):4815-22.
PMID: 24022782
The present work deals with the theoretical investigation on the Cl initiated H-atom abstraction reaction of sevoflurane, (CF3)2CHOCH2F. A dual-level procedure has been adopted for studying the kinetics of the...
5.
Singh H, Mukherjee U
J Mol Model
. 2013 Feb;
19(6):2317-27.
PMID: 23392764
The present work deals with the theoretical estimation of ion-pair binding energies and the energetic properties of four ion pairs formed by combining the 1-butyl-2,4-dinitro-3-methyl imidazolium ion with nitrate (I),...
6.
Singh H, Mukherjee U
J Mol Model
. 2011 Feb;
17(10):2687-92.
PMID: 21279528
The present study deals with the evaluation of gas phase proton and methyl cation affinities for alkyl- and nitrosubstituted imidazoles using DFT (B3LYP)/6-31 + G(d) and MP2 methods in the...
7.
Singh H, Mishra B
J Mol Model
. 2010 May;
17(3):415-22.
PMID: 20490880
The present study deals with the decomposition of CF(3)OCF(2)O radical formed from a hydrofluoroether, CF(3)OCHF(2) (HFE-125), in the atmosphere. The study is performed using ab initio quantum mechanical methods. Two...
8.
Singh H, Mishra B
J Mol Model
. 2010 Feb;
16(9):1473-80.
PMID: 20169381
Hydrofluoroethers are being considered as potential candidates for third generation refrigerants. The present investigation involves the ab initio quantum mechanical study of the decomposition mechanism of CF(3)OCH(2)O radical formed from...