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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
)
Terahertz spectroscopy and solid-state density functional theory calculations of cyanobenzaldehyde isomers
Dash, Jyotirmayee
;
Ray, Shaumik
;
Nallappan, Kathirvel
;
Kaware, Vaibhav
;
Basutkar, Nitin
;
Gonnade, Rajesh G.
;
Ambade, Ashootosh V.
;
Joshi, Kavita
;
Pesala, Bala
(
American Chemical Society
,
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
)
Alkaline earth metal alloys of Cu for enhanced catalytic activity toward CO2 hydrogenation
Thakkar, Kavita
;
Joshi, Kavita
(
2022-12-27
)
Scaling up the shape: a novel growth pattern of gallium clusters
Kaware, Vaibhav
;
Joshi, Kavita
(
American Institute of Physics
,
2023-01-02
)
Copolymers of bipyridinium and metal (Zn & Ni) porphyrin derivatives; theoretical insights and electrochemical activity towards CO2
Kochreka, Sachin
;
Kalekar, Ajit
;
Mehta, Shweta
;
Damlin, Pia
;
Salomaki, Mikko
;
Granroth, Sari
;
Meltola, Niko
;
Joshi, Kavita
;
Kvarnstrom, Carita
(
Royal Society of Chemistry
,
2023-01-02
)
Pt-nanoparticle functionalized carbon nanoonions for ultra-high energy supercapacitors and enhanced field emission behaviour
Suryawanshi, Sachin R.
;
Kaware, Vaibhav
;
Chakravarty, Disha
;
Walke, Pravin S.
;
More, Mahendra A.
;
Joshi, Kavita
;
Rout, Chandra Sekhar
;
Late, Dattatray J.
(
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
)
Correlation between the variation in observed melting temperatures and structural motifs of the global minima of gallium clusters: an ab initio study
Susan, Anju
;
Kibey, Aniruddha
;
Kaware, Vaibhav
;
Joshi, Kavita
(
American Institute of Physics
,
2023-01-02
)
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Joshi, Kavita (20)
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Kaware, Vaibhav (4)
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Nair, Aathira (3)
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Density Functional Theory (7)
Gallium Clusters (3)
Atomic Clusters (2)
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Ethylene Oxide (2)
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Ag(100) (1)
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2024 (3)
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