Zobrazeno 1 - 10
of 231
pro vyhledávání: '"Ajay Chaudhari"'
Autor:
Chaitanya Gend, Ajay Chaudhari
Publikováno v:
International Journal of Hydrogen Energy. 48:10636-10643
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::297e6bd492bf3218e4cce38ac9dbd169
https://doi.org/10.1016/j.ijhydene.2022.11.321
https://doi.org/10.1016/j.ijhydene.2022.11.321
Autor:
Venkata Lakshmi Karri, Sumalya Kaluva, Ajay Chaudhari, Takashi Onaka, Mahadevappa Naganathappa
Publikováno v:
Monthly Notices of the Royal Astronomical Society. 519:2186-2197
The present paper discusses the infrared features of C24 based on the density functional theory calculation and suggests some of the features observed in celestial objects may be attributed to C24. We also calculate the electronic absorption spectra
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0f7d5bc9da31a0d049779e49178fbd51
https://doi.org/10.1093/mnras/stac2767
https://doi.org/10.1093/mnras/stac2767
Autor:
Priyanka Tavhare, Ajay Chaudhari
Publikováno v:
International Journal of Hydrogen Energy. 47:3948-3960
This study uses first-principles calculations to investigate and compare the hydrogen storage properties of Ti doped benzene (C6H6Ti) and Ti doped borazine (B3N3H6Ti) complexes. C6H6Ti and B3N3H6Ti complex each can adsorb four H2 molecules, but the f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::93cbccf501273e37383a53d9f0cd3f4b
https://doi.org/10.1016/j.ijhydene.2021.11.031
https://doi.org/10.1016/j.ijhydene.2021.11.031
Autor:
Poonam Parkar, Ajay Chaudhari
Publikováno v:
Journal of Energy Storage. 62:106910
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::940f39e64a916ce7498076a86c196bc5
https://doi.org/10.1016/j.est.2023.106910
https://doi.org/10.1016/j.est.2023.106910
Publikováno v:
Structural Chemistry. 32:1489-1504
This work reports hydrogen uptake capacity and equilibrium isotope effect (EIE) for the Be, Li, and Ti-doped closoborate (B6H6) complexes using first-principles calculations at MP2/6-311++G** level. The EIE was obtained using vibrational frequencies
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7b2476244d0bf4f272208800debd0f0d
https://doi.org/10.1007/s11224-020-01696-5
https://doi.org/10.1007/s11224-020-01696-5
Publikováno v:
Structural Chemistry. 32:1163-1170
Hydrogen bonding interactions in linear and cyclic clusters of nitroxyl are studied using density functional theory at PBEPBE/aug-cc-pvdz level. Many-body analysis technique is used to study the nature and strength of interactions in dimer, trimer, a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d983fa52fc14eb8f708a5df07f97b4c5
https://doi.org/10.1007/s11224-020-01686-7
https://doi.org/10.1007/s11224-020-01686-7
Publikováno v:
International Journal of Energy Research. 45:7605-7616
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::76e8c3ee93690fcb147a5d59cc855288
https://doi.org/10.1002/er.6342
https://doi.org/10.1002/er.6342
Publikováno v:
International Journal of Hydrogen Energy. 45:32157-32167
The hydrogen storage capacity of functionalized Tetrahedral Silsesquioxane (H4Si4O6) cages is obtained using density functional theory (M062X) and second order Moller-Plesset (MP2) method with 6-311++G∗∗ basis set. We labelled Tetrahedral Silsesq
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::280d1d3b035b171edf5468c4aecbbddd
https://doi.org/10.1016/j.ijhydene.2020.08.151
https://doi.org/10.1016/j.ijhydene.2020.08.151
Publikováno v:
Structural Chemistry. 31:1757-1763
Hydrogen adsorption properties of the CN3Be3+ cluster have been studied using density functional theory and MP2 method with a 6–31++G** basis set. Five hydrogen molecules get adsorbed on the CN3Be3+ cluster with a hydrogen storage capacity of 10.98
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4c13e7ffe8eead2ebca9fc2a8c2d3a3a
https://doi.org/10.1007/s11224-020-01532-w
https://doi.org/10.1007/s11224-020-01532-w
Publikováno v:
Journal of molecular modeling. 28(6)
The present study reports the effect of new DFT methods introduced in Gaussian 16 viz B2PLYP, B2PLYPD, DSDPBEP86, and MPW2LPLYP on spectroscopy and nonlinear optical (NLO) properties. The 2-Bromo-5-nitrothiozole and nitrosodimethylamine are considere
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::45fa71632c6611ae71e6138c2c2d2f3c
https://pubmed.ncbi.nlm.nih.gov/35511350
https://pubmed.ncbi.nlm.nih.gov/35511350