Density functional theory estimate of halide perovskite band gap: When spin orbit coupling helps T Das, G Di Liberto, G Pacchioni
The Journal of Physical Chemistry C 126 (4), 2184-2198, 2022
96 2022 Manipulating the mechanical properties of P Chakraborty, T Das, D Nafday, L Boeri, T Saha-Dasgupta
Physical Review B 95 (18), 184106, 2017
94 2017 Photocatalytic Activation and Reduction of CO2 to CH4 over Single Phase Nano Cu3 SnS4 : A Combined Experimental and Theoretical Study N Sharma, T Das, S Kumar, R Bhosale, M Kabir, S Ogale
ACS Applied Energy Materials 2 (8), 5677-5685, 2019
69 2019 Structural and electronic properties of bulk and ultrathin layers of V2O5 and MoO3 T Das, S Tosoni, G Pacchioni
Computational Materials Science 163, 230-240, 2019
58 2019 Band gap of 3D metal oxides and quasi-2D materials from hybrid density functional theory: are dielectric-dependent functionals superior? T Das, G Di Liberto, S Tosoni, G Pacchioni
Journal of chemical theory and computation 15 (11), 6294-6312, 2019
55 2019 Investigation of the Optical and Excitonic Properties of the Visible Light-Driven Photocatalytic BiVO4 Material T Das, X Rocquefelte, R Laskowski, L Lajaunie, S Jobic, P Blaha, ...
Chemistry of Materials 29 (8), 3380-3386, 2017
54 2017 Unravelling the origin of the giant Zn deficiency in wurtzite type ZnO nanoparticles A Renaud, L Cario, X Rocquefelte, P Deniard, E Gautron, E Faulques, ...
Scientific reports 5 (1), 12914, 2015
30 2015 Properties at the interface of graphene and P Paul, P Chakraborty, T Das, D Nafday, T Saha-Dasgupta
Physical Review B 96 (3), 035435, 2017
28 2017 1.15 MXene: A New Trend in 2D Materials Science P Chakraborty, T Das, T Saha-Dasgupta
Comprehensive Nanoscience and Nanotechnology 319, 2019
25 2019 Thermochemical stability, and electronic and dielectric properties of Janus bismuth oxyhalide BiOX (X= Cl, Br, I) monolayers T Das, S Datta
Nanoscale Advances 2 (3), 1090-1104, 2020
24 2020 A combined experimental and computational study of gas sensing by Cu3SnS4 nanoparticulate film: high selectivity, stability, and reversibility for room temperature H2S sensing M Thripuranthaka, N Sharma, T Das, S Varhade, SS Badadhe, MO Thotiyl, ...
Adv. Mater. Interfaces 5, 1701492, 2018
24 2018 Ab initio positioning of the valence and conduction bands of bulk photocatalysts: proposition of absolute reference energy T Das, X Rocquefelte, S Jobic
The Journal of Physical Chemistry C 124 (36), 19426-19434, 2020
23 2020 Layered oxides as cathode materials for beyond-Li batteries: A computational study of Ca and Al intercalation in bulk V2O5 and MoO3 T Das, S Tosoni, G Pacchioni
Computational Materials Science 191, 110324, 2021
21 2021 Impact of bi-axial strain on the structural, electronic and optical properties of photo-catalytic bulk bismuth oxyhalides S Dutta, T Das, S Datta
Physical Chemistry Chemical Physics 20 (1), 103-111, 2018
21 2018 Strong Electron Hybridization and Fermi-to-Non-Fermi Liquid Transition in LaCu3 Ir4 O12 MR Li, M Retuerto, Z Deng, T Sarkar, J Sánchez-Benítez, MC Croft, ...
Chemistry of Materials 27 (1), 211-217, 2015
18 2015 First‐principles prediction of Si‐doped Fe carbide as one of the possible constituents of Earth's inner core T Das, S Chatterjee, S Ghosh, T Saha‐Dasgupta
Geophysical Research Letters 44 (17), 8776-8784, 2017
14 2017 Crystal structure of monoclinic hafnia (HfO2) revisited with synchrotron X-ray, neutron diffraction and first-principles calculations S Pathak, P Das, T Das, G Mandal, B Joseph, M Sahu, SD Kaushik, ...
Acta Crystallographica Section C: Structural Chemistry 76 (11), 1034-1042, 2020
11 2020 Few-Layer SrRu2 O6 Nanosheets as Non-Van der Waals Honeycomb Antiferromagnets: Implications for Two-Dimensional Spintronics S Homkar, B Chand, SS Rajput, S Gorantla, T Das, R Babar, S Patil, ...
ACS Applied Nano Materials 4 (9), 9313-9321, 2021
8 2021 Role of support in tuning the properties of single atom catalysts: Cu, Ag, Au, Ni, Pd, and Pt adsorption on SiO2/Ru, SiO2/Pt, and SiO2/Si ultrathin films T Das, S Tosoni, G Pacchioni
The Journal of Chemical Physics 154 (13), 2021
8 2021 Spin-state transition in unstrained & strained ultra-thin BiCoO 3 films T Das, T Saha-Dasgupta
Dalton Transactions 44 (23), 10882-10887, 2015
8 2015 