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From digital blueprint to chemical reality: methanol to formaldehyde at ambient conditions

Mehta, Shweta; Kasabe, Mirabai; Umbarkar, Shubhangi; Joshi, Kavita (2024)
HyStor: an experimental database of hydrogen storage properties for various metal alloy classes

Wilson, Nikhil; Verma, Ashwini; Maharana, Piyush Ranjan; Sahoo, Ameeya Bhusan; Joshi, Kavita (2024)
Boosting hydrogen production at room temperature by synergizing theory and experimentation

Thakkar, Kavita; Bajpai, Abhinav; Kumar, Sushant; Joshi, Kavita (2024)
What leads to direct epoxidation? An exhaustive DFT investigation of electrophilic oxygen mediated epoxidation of ethylene on Ag(100)

Nair, Aathira; Joshi, Kavita (2022-12-26)
Solid state hydrogen storage: decoding the path through machine learning

Verma, Ashwini; Wilson, Nikhil; Joshi, Kavita (2023-04-22)

We present a machine learning (ML) framework HEART (HydrogEn storAge propeRty predicTor) for identifying suitable families of metal alloys for hydro- gen storage under ambient conditions. Our framework includes two ML ...
Electronic fingerprints for diverse interactions of methanol with various Zn-based systems

Mehta, Shweta (Wiley VCH, 2023-01-02)

We have investigated various Zn-based catalysts for their interaction with methanol (MeOH). MeOH is one of the most critical molecules being studied extensively, and Zn-based catalysts are widely used in many industrially ...
Alkaline earth metal alloys of Cu for enhanced catalytic activity toward CO2 hydrogenation

Thakkar, Kavita; Joshi, Kavita (2022-12-27)

CO2, a well-known greenhouse gas, is a potential raw material used to produce various chemicals. Dissociation of CO2 to CO or hydrogenation to formate (HCOO) or carboxyl (COOH) intermediate is crucial in determining the ...

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