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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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