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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)
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)
From molecular adsorption to decomposition of methanol on various ZnO facets: a periodic DFT study

Mehta, Shweta; Joshi, Kavita (Elsevier, 2023-01-02)
Electronic fingerprints for diverse interactions of methanol with various Zn-based systems

Mehta, Shweta (Wiley VCH, 2023-01-02)
Mixed metal oxide: A new class of catalyst for methanol activation

Mehta, Shweta; Agarwal, Sheena; Kenge, Nivedita; Mekala, Siva Prasad; Patil, Vipul; Raja, T.; Joshi, Kavita (Elsevier, 2023-01-02)
Investigating interaction of methanol with various surfaces by employing periodic density functional theory

Mehta, Shweta (CSIR-National Chemical Laboratory, Pune, 2023-01)
From digital blueprint to chemical reality: methanol to formaldehyde at ambient conditions

Mehta, Shweta; Kasabe, Mirabai; Umbarkar, Shubhangi; Joshi, Kavita (2024)

Now showing items 1-7 of 7