Computational screening of perovskite metal oxides for optimal solar light capture IE Castelli, T Olsen, S Datta, et al.
Energy & Environmental Science 5 (2), 5814-5819, 2012
503 2012 Communications: Elementary oxygen electrode reactions in the aprotic Li-air battery JS Hummelshøj, J Blomqvist, S Datta, T Vegge, J Rossmeisl, ...
The Journal of chemical physics 132 (7), 2010
480 2010 Structure, bonding, and magnetism of cobalt clusters from first-principles calculations S Datta, M Kabir, S Ganguly, et al
Physical Review B 76 (1), 11, 2007
224 2007 Band-gap variation in Mg- and Cd-doped ZnO nanostructures and molecular clusters MK Yadav, M Ghosh, R Biswas, et al.
Physical Review B 76 (19), 9, 2007
114 2007 Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project JS Hummelshøj, DD Landis, J Voss, T Jiang, A Tekin, N Bork, M Dułak, ...
The Journal of chemical physics 131 (1), 2009
86 2009 Magnetism in small bimetallic Mn-Co clusters S Ganguly, M Kabir, S Datta, et al.
Physical Review B 78 (1), 10, 2008
67 2008 Structure, reactivity, and electronic properties of V-doped Co clusters S Datta, M Kabir, T Saha-Dasgupta, A Mookerjee
Physical Review B—Condensed Matter and Materials Physics 80 (8), 085418, 2009
43 2009 Ab initio study of structural stability of small 3S Datta, M Kabir, T Saha-Dasgupta
Physical Review B—Condensed Matter and Materials Physics 84 (7), 075429, 2011
34 2011 First principles study of bimetallic Ni13-nAgn nano-clusters (n = 0-13): Structural, mixing, electronic, and magnetic properties TSD Soumendu Datta, A. K. Raychaudhuri
J. Chem. Phys. 146 (16), 164301, 2017
33 2017 First-principles study of structural stability and electronic structure of CdS nanoclusters S Datta, M Kabir, T Saha-Dasgupta, et al.
Journal of Physical Chemistry C 112 (22), 8206-8214, 2008
33 2008 Wannier function study of the relative stability of zinc-blende and wurtzite structures in the CdX (X= S, Se, Te) series S Datta, T Saha-Dasgupta, DD Sarma
Journal of physics: condensed matter 20 (44), 445217, 2008
28 2008 Engineering the magnetic properties of the Mn S Datta, M Kabir, A Mookerjee, T Saha-Dasgupta
Physical Review B—Condensed Matter and Materials Physics 83 (7), 075425, 2011
25 2011 Thermoc hemical stability, electronic and dielectric properties of Janus bismuth oxyhalide materials BiOX (X = Cl, Br, I) monolayers T Das, S Datta
Nanoscale Advances, 2020
21 2020 Impact of bi-axial strain on structural, electronic and optical properties of photo-catalytic bulk bismuth oxyhalides SD Sangita Dutta, Tilak Das
Physical Chemistry Chemical Physics, 2017
21 * 2017 Structural, electronic and magnetic properties of transition metal binary alloy clusters with isoelectronic components: case study with MnmTcn, TimZrn and MnmRen S Datta, T Saha-Dasgupta
Journal of Physics: Condensed Matter 25 (22), 225302, 2013
17 2013 Effects of shape and composition on the properties of CdS nanocrystals S Datta, M Kabir, T Saha-Dasgupta
Physical Review B—Condensed Matter and Materials Physics 86 (11), 115307, 2012
16 2012 SixC1− xO2 alloys: A possible route to stabilize carbon-based silica-like solids? A Aravindh, A Arkundato, S Barman, S Baroni, BL Bhargava, ...
Solid state communications 144 (7-8), 273-276, 2007
14 2007 First principles study of electronic structure for cubane-like and ring-shaped structures of M4O4, M4S4 clusters (M = Mn, Fe, Co, Ni and Cu) SDB Rahaman
AIP Advances 5, 117231, 2015
12 2015 Ultra-small Cd@NiAg and Cr@NiAg nano-clusters with enhanced mixing S Datta
AIP Advances 9, 115316, 2019
11 2019 Study of morphology effects on magnetic interactions and band gap variations for 3d late transition metal bi-doped ZnO nanostructures by hybrid DFT calculations SBAM Soumendu Datta, Gopi Chandra Kaphle
J. Chem. Phys. 143 (8), 084309, 2015
10 2015 
tanusri saha-dasguptaSenior Professor, S.N.Bose National Centre for Basic SciencesE-mail confirmado em bose.res.in
