Teacher Details

Vaishali Jambukumar Shah

Interdisciplinary School of Scientific Computing


Research Areas : Computational Materials Science

1)    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: http://dx.doi.org/10.1021/acs.jpcc.0c08220
2)    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: http://dx.doi.org/10.1016/j.matchemphys.2020.123545
3)    Nair, S., Deshpande, M.D., Shah, V., Ghaisas, S., Jadkar, S.R. (2019). Cs 2 TlBiI 6: 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
4)    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: http://dx.doi.org/10.1088/0953-8984/27/31/316002
5)    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: http://dx.doi.org/10.1103/PhysRevB.90.054412
6)    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: http://dx.doi.org/10.1007/s11051-011-0507-8

Publications Before 2011

7)    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: http://dx.doi.org/10.1103/PhysRevB.80.125419
8)    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: 43, WoS Citations: 47, ISSN(print/online): 0039-6028, URL/DOI: http://dx.doi.org/10.1016/S0039-6028(03)00616-2
9)    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: http://dx.doi.org/10.1063/1.481739
10)    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: http://dx.doi.org/10.1080/01418619908210407
11)    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: http://dx.doi.org/10.1103/PhysRevA.57.4522
12)    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: http://dx.doi.org/10.1103/PhysRevB.53.2126
13)    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: http://dx.doi.org/10.1088/0953-8984/8/17/001
14)    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: http://dx.doi.org/10.1016/0009-2614(96)01028-7
15)    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: http://dx.doi.org/10.1088/0953-8984/6/49/018