Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Uttama Mukherjee"'
Publikováno v:
The Journal of Physical Chemistry A. 127:3123-3132
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5ea5a8c6b3a680cfd47ded00f86950bd
https://doi.org/10.1021/acs.jpca.3c00406
https://doi.org/10.1021/acs.jpca.3c00406
Autor:
Uttama Mukherjee
Publikováno v:
Energy, Environment, and Sustainability ISBN: 9789811685989
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9927801ef31b7f0e82760ccc68d5f4a0
https://doi.org/10.1007/978-981-16-8599-6_5
https://doi.org/10.1007/978-981-16-8599-6_5
Autor:
Arun Venkatnathan, Uttama Mukherjee
Publikováno v:
Computational and Theoretical Chemistry. 1206:113472
The present study investigates 17 under-explored isomers of dihydrooxazole family, including oxazoline, oxadiazoline and oxatriazoline and their proposed anions as potential azolate based CO2 capture systems, using quantum chemical calculations. The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::09061ed865b953e0b33b424a4f35c926
https://doi.org/10.1016/j.comptc.2021.113472
https://doi.org/10.1016/j.comptc.2021.113472
Autor:
Hari Ji Singh, Uttama Mukherjee
Publikováno v:
Journal of Molecular Modeling. 19:2317-2327
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), perchlorate (II), dinitramide (I
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bac94400bc853bff2047fba7475bb9a6
https://doi.org/10.1007/s00894-013-1775-2
https://doi.org/10.1007/s00894-013-1775-2
Publikováno v:
Journal of Energetic Materials. 30:265-281
Thermodynamic properties and energetics of the nitro derivatives of 1-hydroxy-1,2,4-triazole, viz. 1-hydroxy-3-nitro-1,2,4-triazole (A), 1-hydroxy-5-nitro-1,2,4-triazole (B), and 1-hydroxy-3,5-dinitro-1,2,4-triazole (C), are considered for a detailed
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fb511e4c0952e86a4b080a7ee3fd7d7d
https://doi.org/10.1080/07370652.2011.585215
https://doi.org/10.1080/07370652.2011.585215
Autor:
Hari Ji Singh, Uttama Mukherjee
Publikováno v:
Journal of Molecular Modeling. 17:2687-2692
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 Gaussian 03 software package. The extent of charge delocaliza
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c4382d1eba9c70b77525c497b497634f
https://doi.org/10.1007/s00894-011-0955-1
https://doi.org/10.1007/s00894-011-0955-1