Search Results - "Kaware, Vaibhav"

Multifaceted Thermodynamics of Pb n (n = 16–24) Clusters: A Case Study by Susan, Anju, Kaware, Vaibhav, Joshi, Kavita

“…Thermodynamic response of small clusters is a challenging area of exploration, both experimentally and theoretically. In this article, we study the…”
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Terahertz Spectroscopy and Solid-State Density Functional Theory Calculations of Cyanobenzaldehyde Isomers by Dash, Jyotirmayee, Ray, Shaumik, Nallappan, Kathirvel, Kaware, Vaibhav, Basutkar, Nitin, Gonnade, Rajesh G, Ambade, Ashootosh V, Joshi, Kavita, Pesala, Bala

“…Spectral signatures in the terahertz (THz) frequency region are mainly due to bulk vibrations of the molecules. These resonances are highly sensitive to the…”
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Ab initio Investigation of Effect of Vacancy on Dissociation of Water Molecule on Cu(111) Surface by Kaware, Vaibhav, Joshi, Kavita

“…Water dissociation is a rate limiting step in many industrially important chemical reactions. In this investigation, climbing image nudged elastic band (CINEB)…”
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Partial Ionic Bonding in Homogeneous Sodium Clusters by Kaware, Vaibhav, Joshi, Kavita

“…In this work, we report an interesting observation of partial ionic bonding due to charge transfer in homogeneous sodium clusters. The charge transfer causes…”
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Terahertz spectroscopy of cyanobenzaldehyde isomers by Ray, Shaumik, Dash, Jyotirmayee, Nallappan, Kathirvel, Kaware, Vaibhav, Ambade, Ashootosh, Joshi, Kavita, Pesala, Bala

“…Cyanobenzaldehyde isomers have been investigated using THz spectroscopy demonstrating several distinct resonances from 2 to 21 THz. DFT simulations have been…”
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