A new flatland buddy as toxic gas scavenger: A first principles study von Patel, Khushboo, Roondhe, Basant, Dabhi, Shweta D., Jha, Prafulla K.

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Dynamical Invariant Applied on General Time-Dependent Three Coupled Nano-Optomechanical Oscillators von Hassoul, Sara, Menouar, Salah, Benseridi, Hamid, Choi, Jeong Ryeol

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Nucleobases-decorated boron nitride nanoribbons for electrochemical biosensing: a dispersion-corrected DFT study von Dabhi, Shweta D, Roondhe, Basant, Jha, Prafulla K

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ab initio Energetics and Thermoelectric Profiles of Gallium Pnictide Polytypes von Gajaria, Trupti K., Dabhi, Shweta D., Jha, Prafulla K.

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Density functional study of adsorption and desorption dynamics of hydrogen in zirconium doped aluminium clusters von Kagdada, Hardik L., Dabhi, Shweta D., Jha, Prafulla K.

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Study of Anticancer Properties of Graphene Oxide–Metal Oxide Composite von Dabhi, Shweta D., Gahlot, Swati, Mirza, Sheefa, Pandya, Medha, Rawal, Rakesh, Kulshrestha, Vaibhav, Jha, Prafulla K.

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Stability, phonon dispersion and specific heat of solid poly(vinyl alcohol) using density functional theory von Dabhi, Shweta D., Jha, Prafulla K.

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First principles study on small ZrAln and HfAln clusters: Structural, stability, electronic states and CO2 adsorption von Kagdada, Hardik L., Dabhi, Shweta D., Mankad, Venu, Shinde, Satyam M., Jha, Prafulla K.

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Strain and layer modulated electronic and optical properties of low dimensional perovskite methylammonium lead iodide: Implications to solar cells von Som, Narayan N., Sampath, P.M.W.P., Dabhi, Shweta D., Mankad, Venu, Shinde, Satyam, Attygalle, M.L.C., Jha, Prafulla K.

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Structural, electronic, mechanical, and dynamical properties of graphene oxides: A first principles study von Dabhi, Shweta D., Gupta, Sanjay D., Jha, Prafulla K.

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Exploring A‐Site Cation Variations in Dion–Jacobson Two‐Dimensional Halide Perovskites for Enhanced Solar Cell Applications: A Density Functional Theory Study von Kagdada, Hardik L., Roondhe, Basant, Roondhe, Vaishali, Dabhi, Shweta D., Luo, Wei, Singh, Dheeraj K., Ahuja, Rajeev

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Magnetic behavior study of samarium nitride using density functional theory von Som, Narayan N., Mankad, Venu H., Dabhi, Shweta D., Patel, Anjali, Jha, Prafulla K.

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Structural phase transition, electronic and elastic properties of rocksalt structure SnAs and SnSb von Shrivastava, Deepika, Dabhi, Shweta D, Jha, Prafulla K, Sanyal, Sankar P

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Tailoring the Electronic and Magnetic Properties of Peculiar Triplet Ground State Polybenzoid “Triangulene” von Sharma, Vaishali, Som, Narayan, Dabhi, Shweta D, Jha, Prafulla K

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First-principles study for thermodynamic properties of wurtzite indium pnictides von Dabhi, Shweta D., Jha, Prafulla K.

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Ab initio study of strained wurtzite InAs nanowires: engineering an indirect-direct band gap transition through size and uniaxial strain von Dabhi, Shweta D, Jha, Prafulla K

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Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium von Mir, Showkat H., Jha, Prakash C., Islam, M. S., Banerjee, Amitava, Luo, Wei, Dabhi, Shweta D., Jha, Prafulla K., Ahuja, R.

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Transition metal embedded MoS2 as efficient trifunctional electrocatalyst: A computational study von Joseph, K. Simmy, Dabhi, Shweta

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Spectral and DFT studies of anion bound organic receptors: Time dependent studies and logic gate applications von Pangannaya, Srikala, Purayil, Neethu Padinchare, Dabhi, Shweta, Mankad, Venu, Jha, Prafulla K, Shinde, Satyam, Trivedi, Darshak R

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Structural and electronic properties of poly(vinyl alcohol) using density functional theory von Dabhi Shweta, Jha, Prafulla K

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