Teacher Details

Vaishali Jambukumar Shah

Interdisciplinary School of Scientific Computing


Research Areas : Computational Materials Science

1)    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: http://dx.doi.org/10.1021/acsomega.2c08244
2)    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: http://dx.doi.org/10.1016/j.matchemphys.2023.128371
3)    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. ISSN(print/online): 1932-7447/1932-7455, URL/DOI: http://dx.doi.org/10.1021/acs.jpcc.0c08220
4)    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. ISSN(print/online): 0254-0584/1879-3312, URL/DOI: http://dx.doi.org/10.1016/j.matchemphys.2020.123545
5)    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: http://dx.doi.org/10.1088/1361-648X/ab32a5
6)    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, ISSN(print/online): 0953-8984/1361-648X, URL/DOI: http://dx.doi.org/10.1088/0953-8984/27/31/316002
7)    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, ISSN(print/online): 2469-9950/2469-9969, URL/DOI: http://dx.doi.org/10.1103/PhysRevB.90.054412
8)    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, ISSN(print/online): 1388-0764/1572-896X, URL/DOI: http://dx.doi.org/10.1007/s11051-011-0507-8

Publications Before 2011

9)    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, ISSN(print/online): 2469-9950/2469-9969, URL/DOI: http://dx.doi.org/10.1103/PhysRevB.80.125419
10)    Shah, V., Li, T., Baumert, K.L., Cheng, H., Sholl, D.S. (2003). A comparative study of CO chemisorption on flat and stepped Ni surfaces using density functional theory. Surface Science, 537 (1), 217-227. Google Scholar Citations, ISSN(print/online): 0039-6028/1879-2758, URL/DOI: http://dx.doi.org/10.1016/S0039-6028(03)00616-2
11)    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, ISSN(print/online): 0021-9606/1089-7690, URL/DOI: http://dx.doi.org/10.1063/1.481739
12)    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, ISSN(print/online): 0141-8610/1460-6992, URL/DOI: http://dx.doi.org/10.1080/01418619908210407
13)    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, ISSN(print/online): 2469-9926/2469-9934, URL/DOI: http://dx.doi.org/10.1103/PhysRevA.57.4522
14)    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, ISSN(print/online): 2469-9950/2469-9969, URL/DOI: http://dx.doi.org/10.1103/PhysRevB.53.2126
15)    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, ISSN(print/online): 0953-8984/1361-648X, URL/DOI: http://dx.doi.org/10.1088/0953-8984/8/17/001
16)    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, ISSN(print/online): 0009-2614/1873-4448, URL/DOI: http://dx.doi.org/10.1016/0009-2614(96)01028-7
17)    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, ISSN(print/online): 0953-8984/1361-648X, URL/DOI: http://dx.doi.org/10.1088/0953-8984/6/49/018