Department Details

Interdisciplinary School of Scientific Computing

1)    Kshirsagar, B., Deshmukh, A.D., Mascarenhas, D., Shah, V.J. (2024). Insights into effect of dopant site and dopant concentration on structural, electronic and optical properties of GaNbO and its implications on visible light photocatalytic behavior: An ab-initio study. Computational Materials Science, 40, e00916. ISSN(print/online): 0927-0256/1879-0801, URL/DOI:
2)    Ramasimha Varma, A.V., Paul, S., Itale, A., Pable, P., Tibrewala, R., Dodal, S., Yerunkar, H., Bhaumik, S., Shah, V., Gururajan, M.P., Prasanna, T.R. (2023). Electron–Phonon Interaction Contribution to the Total Energy of Group IV Semiconductor Polymorphs: Evaluation and Implications. ACS Omega, 8 (12), 11251–11260. ISSN(print/online): 2470-1343, URL/DOI:
3)    Shah, V., Kshirsagar, B., Mandalia, R., Pujari, B., Premkumar, S. (2023). Exploring the Tunability of Lead Free Ba 0.5 Sn 0.5 Tio 3 to Mimic Pbtio 3. Materials Chemistry and Physics, 309, 128371. ISSN(print/online): 0254-0584/1879-3312, URL/DOI:
4)    Kshirsagar, B., Jaykhedkar, N., Jain, K., Kishor, S., Shah, V., Ramaniah, L.M., Tiwari, S. (2021). Green CsSnX3 (X= Cl, Br, I)-Derived Quantum Dots for Photovoltaic Applications: First-Principles Investigations. Journal of Physical Chemistry C, 125 (4), 2592-2606. WoS Citations: 6, ISSN(print/online): 1932-7447/1932-7455, URL/DOI:
5)    Jaykhedkar, N., Tripathy, N., Shah, V., Pujari, B., Premkumar, S. (2020). A comprehensive study of pressure dependent phase transitions in ferroelectric PbTiO3, PbZrO3 and BaTiO3. Materials Chemistry and Physics, 254, 123545. WoS Citations: 5, ISSN(print/online): 0254-0584/1879-3312, URL/DOI:
6)    Nair, S., Deshpande, M.D., Shah, V., Ghaisas, S., Jadkar, S.R. (2019). Cs2TlBiI6: a new lead-free halide double perovskite with direct band gap. Journal of Physics Condensed Matter, 31 (44), 445902 . ISSN(print/online): 0953-8984/1361-648X, URL/DOI:
7)    Kashid, V., Shah, V., Salunke, H.G., Mokrousov, Y., Blügel, S. (2015). Magnetic properties of 2D nickel nanostrips: Structure dependent magnetism and Stoner criterion . Journal of Physics Condensed Matter, 27 (31), 316002. Google Scholar Citations: 2, WoS Citations: 3, ISSN(print/online): 0953-8984/1361-648X, URL/DOI:
8)    Kashid, V., Schena, T., Zimmermann, B., Mokrousov, Y., Blügel, S., Shah, V., Salunke, H.G. (2014). Dzyaloshinskii-Moriya interaction and chiral magnetism in 3d-5d zigzag chains: Tight-binding model and ab initio calculations. Physical Review B, 90 (5), 054412. Google Scholar Citations: 53, WoS Citations: 57, ISSN(print/online): 2469-9950/2469-9969, URL/DOI:
9)    Kashid, V., Shah, V., Salunke, H. (2011). Electronic structure effects on stability and quantum conductance in 2D gold nanowires. Journal of Nanoparticle Research, 13 (10), 5225-5238. Google Scholar Citations: 7, WoS Citations: 6, ISSN(print/online): 1388-0764/1572-896X, URL/DOI:

Publications Before 2011

10)    Shah, V., Kanhere, D.G. (2009). Electronic structure and magnetic properties of Ni 3 n Al n clusters. Physical Review B, 80 (12), 125419. Google Scholar Citations: 7, WoS Citations: 12, ISSN(print/online): 2469-9950/2469-9969, URL/DOI:
11)    Shafai, G.S., Shetty, S., Krishnamurty, S., Shah, V., Kanhere, D.G. (2007). Density functional investigation of the interaction of acetone with small gold clusters . Journal of Chemical Physics, 126 (1), 14704. Google Scholar Citations: 54, WoS Citations: 58, ISSN(print/online): 0021-9606/1089-7690, URL/DOI:
12)    Dutt, P.K., Bedekar, S. (2001). Spectral methods for hyperbolic initial boundary value problems on parallel computers. Journal of Computational and Applied Mathematics, 134 (1-2), 162-190. Google Scholar Citations: 15, WoS Citations: 12, ISSN(print/online): 0377-0427/1879-1778, URL/DOI:
13)    Shah, V., Bowen, H.F., Space, B. (2000). A molecularly detailed description of metal-dielectric interfaces: The crossover from surface to bulk conducting properties of Ag-Xe. Journal of Chemical Physics, 112 (24), 10998-11004. Google Scholar Citations: 7, WoS Citations: 8, ISSN(print/online): 0021-9606/1089-7690, URL/DOI:
14)    Shah, V., Yang, L. (1999). Nanometre fcc clusters versus bulk bcc alloy: the structure of Cu-Pd catalysts. Philosophical Magazine A, 79 (8), 2025-2049. Google Scholar Citations: 20, WoS Citations: 15, ISSN(print/online): 0141-8610/1460-6992, URL/DOI:
15)    Dhavale, A., Shah, V., Kanhere, D.G. (1998). Structure and stability of Al-doped small Na clusters: Na n Al (n= 1, 10). Physical Review A, 57 (6), 4522-4527. Google Scholar Citations: 31, WoS Citations: 30, ISSN(print/online): 2469-9926/2469-9934, URL/DOI:
16)    Shah, V., Kanhere, D.G., Majumder, C., Das, G.P. (1997). An ab initio molecular dynamics investigation of LinAln clusters. Journal of Physics Condensed Matter, 9 (10), 2165-2177. Google Scholar Citations: 28, WoS Citations: 24, ISSN(print/online): 0953-8984/1361-648X, URL/DOI:
17)    Nehete, D., Shah, V., Kanhere, D.G. (1996). Ab initio molecular dynamics using density-based energy functionals: Application to ground-state geometries of some small clusters. Physical Review B, 53 (4), 2126-2131. Google Scholar Citations: 48, WoS Citations: 39, ISSN(print/online): 2469-9950/2469-9969, URL/DOI:
18)    Majumder, C., Das, G.P., Kulshrestha, S.K., Shah, V., Kanhere, D.G. (1996). Ground state geometries and energetics of AL(n)Li (n=1,13) clusters using ab initio density-based molecular dynamics. Chemical Physics Letters, 261 (4), 515-520. Google Scholar Citations: 36, WoS Citations: 37, ISSN(print/online): 0009-2614/1873-4448, URL/DOI:
19)    Shah, V., Kanhere, D.G. (1996). Ground-state geometries and the stability of some clusters investigated using density-based ab initio molecular dynamics. Journal of Physics Condensed Matter, 8 (17), L253-L260. Google Scholar Citations: 23, WoS Citations: 17, ISSN(print/online): 0953-8984/1361-648X, URL/DOI:
20)    Shah, V., Nehete, D., Kanhere, D.G. (1994). Ab initio molecular dynamics via density based energy functionals. Journal of Physics Condensed Matter, 6, 10773-10781. Google Scholar Citations: 39, WoS Citations: 38, ISSN(print/online): 0953-8984/1361-648X, URL/DOI: