| Issue Date | Title | Author(s) |
| Jul-2011 | Raman and surface enhanced Raman spectroscopic studies of specific, small molecule activator of histone acetyltransferase p300 | Kundu, Partha P.; KUMAR, G. V. PAVAN; Mantelingu, Kempegowda; Kundu, Tapas K.; Narayana, Chandrabhas; Dept. of Physics |
| May-2014 | Density functional theory based study of methanation in the presence of subsurface atomic hydrogen on Cobalt (0001) surface | Thyagarajan, Aarthi; NEGI, VIKAS; Dept. of Chemistry; 20091001 |
| Jun-2016 | Comparing Nucleophilicity of Heavier Heteroleptic Amidinato‐Amido Tetrelylenes: An Experimental and Theoretical Study | PARVIN, NASRINA; PAL, SHIV; Rojisha, Vallyanga Chalil; De, Susmita; Parameswaran, Pattiyil; KHAN, SHABANA; Dept. of Chemistry |
| Nov-2017 | Adsorption, dissociation and diffusion of hydrogen on the ZrCo surface and subsurface: A comprehensive study using first principles approach | Chattaraj, Debabrata; KUMAR, NANDHA; GHOSH, PRASENJIT; Majumder, Chiranjib; Dashe, Smruti; Dept. of Physics |
| Jul-2018 | Reactivity of N-heterocyclic carbene, 1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene, towards heavier halogens (Br-2 and I-2) | PAL, SHIV; Manae, Meghna A.; Khade, Vikas V.; KHAN, SHABANA; Dept. of Chemistry |
| Sep-2018 | Microscopic understanding of electrocatalytic reduction of CO2 on Pd-polyaniline composite: an ab initio study | Sahu, Amit; MONDAL, KRISHNAKANTA; GHOSH, PRASENJIT; Dept. of Chemistry |
| Mar-2019 | Conformational and solution dynamics of hemoglobin (Hb) in presence of a cleavable gemini surfactant: Insights from spectroscopy, atomic force microscopy, molecular docking and density functional theory | BHAT, IMTIYAZ AHMAD; ROY, BIBHISAN; HAZRA, PARTHA; Kabir-ud-Din; Dept. of Chemistry |
| Apr-2019 | Ion transport in caesium lead halide perovskites | KABIR, MUKUL; PANNU, DANISH KAUR; Dept. of Physics; 20141143 |
| Apr-2019 | First Principles Investigations of Thermally Activated Processes in Pd-based Materials | GHOSH, PRASENJIT; V, NANDHA KUMAR; Dept. of Chemistry; 20123189 |
| Sep-2019 | Exfoliation of Ti2C and Ti3C2 Mxenes from bulk trigonal phases of titanium carbide: A theoretical prediction | MONDAL, KRISHNAKANTA; GHOSH, PRASENJIT; Dept. of Physics |
| Oct-2020 | First principles investigations of structure, stability and electronic properties of polar Ca2Fe2O5(0 1 0) surfaces | Shukla, Aarti; Gaur, N. K; GHOSH, PRASENJIT; Dept. of Physics |
| Jun-2021 | Role of geometry, charge and fluxionality of clusters in CO2 activation on supported sub-nanometer metal clusters: The case of Cu tetramers on pristine and O-terminated MXene | MONDAL, UNMESH; GHOSH, PRASENJIT; Dept. of Chemistry; Dept. of Physics |
| Dec-2021 | Mechanistic insights of hydrogen evolution reaction on quaternary earth-abundant chalcogenide Cu2BaSnS4 from first principles | CHAKRABORTY, RAYAN; GHOSH, PRASENJIT; Dept. of Chemistry; Dept. of Physics |
| May-2022 | Two-dimensional magnetism and the SCAN functional | KABIR, MUKUL; MANIAR, ROHAN; Dept. of Physics; 20171001 |
| May-2022 | Stacking Engineered Room Temperature Ferroelectricity in Twisted Germanium Sulfide Nanowires | CHOWDHURY, TAMAGHNA; TANEJA, CHETNA; Vasdev, Aastha; GHOSH, PRASENJIT; Sheet, Goutam; KUMAR, G. V. PAVAN; RAHMAN, ATIKUR; Dept. of Physics |
| May-2023 | Exploration of 2D catalyst to investigate CO2 reduction pathways computationally using Density Functional Theory based calculations | Krishnamurty, Sailaja; PATIL, DURVESH; Dept. of Chemistry; 20181023 |
