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Showing 6 out of a total of 6 results for community: Ph.D Theses.
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AB Initio study of reversible hydrogen storage in metal decorated Calix[4]arenes and porous materials
Kumar, S.
(
2019-11-11
)
First-principles investigation of topological phase in rare-earth compounds
Wadhwa, P.
(
2020-11-26
)
First principles study of reversible hydrogen adsorption in metal functionalized molecular systems
Sathe, R.Y.
(
2020-12-03
)
AB Initio study of reversible hydrogen storage in metal decorated CALIX[4]ARENES and porous materials
Kumar, S.
(
2021-09-07
)
Investigation of topological phases and thermoelectricity in half Heusler compounds: an Ab initio study
Yadav, A.
(
2022-09-23
)
First principles design and investigation of 2-dimensional carbon lattices and their hetero-atom doped analogues for alkali ion batteries
Yadav, N.
(
2022-11-24
)
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Author
Kumar, S. (2)
Sathe, R.Y. (1)
Wadhwa, P. (1)
Yadav, A. (1)
Yadav, N. (1)
Subject
Density functional theory (6)
Adsorption energy (4)
Conceptual DFT (3)
Desorption energy (3)
Dewar coordination (3)
Hirshfeld charge analysis (3)
Hydrogen adsorption (3)
Hydrogen storage materials (3)
Kubas mechanism (3)
Occupation number (3)
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Date Issued
2022 (2)
2021 (1)
2020 (2)
2019 (1)