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Understanding the ML black box with simple descriptors to predict cluster–adsorbate interaction energy
Agarwal, Sheena
;
Mehta, Shweta
;
Joshi, Kavita
(
Royal Society of Chemistry
,
2023-01-02
)
Lowering the C–H bond activation barrier of methane by means of SAC@Cu(111): periodic DFT investigations
Bhati, Meema
;
Dhumala, Jignesh
;
Joshi, Kavita
(
Royal Society of Chemistry
,
2023-01-02
)
From molecular adsorption to decomposition of methanol on various ZnO facets: a periodic DFT study
Mehta, Shweta
;
Joshi, Kavita
(
Elsevier
,
2023-01-02
)
The nature of electrophilic oxygen: Insights from periodic density functional theory investigations
Kenge, Nivedita
;
Pitale, Sameer
;
Joshi, Kavita
(
Elsevier
,
2023-01-02
)
Experimental and theoretical investigations of the effect of heteroatom-doped carbon microsphere supports on the stability and storage capacity of nano-Co3O4 conversion anodes for application in lithium-ion batteries
Dwivedi, Pravin K.
;
Nair, Aathira
;
Mehare, Rupali S.
;
Chaturvedi, Vikash
;
Joshi, Kavita
;
Shelke, Manjusha V.
(
Royal Society of Chemistry
,
2023-01-02
)
Rationalizing the role of structural motif and underlying electronic structure in the finite temperature behavior of atomic clusters
Susan, Anju
;
Joshi, Kavita
(
American Institute of Physics
,
2023-01-02
)
Role of facet in the competitive pathway of ethylene epoxidation
Nair, Aathira
;
Kenge, Nivedita
;
Joshi, Kavita
(
Elsevier
,
2023-01-02
)
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Author
Joshi, Kavita (7)
Kenge, Nivedita (2)
Mehta, Shweta (2)
Nair, Aathira (2)
Agarwal, Sheena (1)
Bhati, Meema (1)
Chaturvedi, Vikash (1)
Dhumala, Jignesh (1)
Dwivedi, Pravin K. (1)
Mehare, Rupali S. (1)
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Subject
Density Functional Theory (7)
Ethylene Oxide (2)
Ag(100) (1)
Ag(111) (1)
Artificial Intelligence (1)
Atomic Clusters (1)
Electrochemical (1)
Gallium Clusters (1)
Green Fuel (1)
Li-ion Batteries (1)
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Date Issued
2023 (7)
Has File(s)
Yes (7)