Browsing by Subject Density Functional Theory
Showing results 1 to 8 of 8
| Issue Date | Title | Author(s) |
| Jun-2012 | Stability and Reactivity of Methane Clathrate Hydrates: Insights from Density Functional Theory | RAMYA, K. R.; VENKATNATHAN, ARUN; Dept. of Chemistry |
| Nov-2013 | Characterization of interaction energy and vibrational Raman spectra of nitrogen clathrate hydrates | RAMYA, K. R.; VENKATNATHAN, ARUN; Dept. of Chemistry |
| Jun-2014 | Electronic Structure Characterization of Molecular Interactions in Clathrate Hydrates | VENKATNATHAN, ARUN; RAMYA, K. R.; Dept. of Chemistry; 20103060 |
| May-2018 | A Combined Experimental and Computational Study of Gas Sensing by Cu3SnS4 Nanoparticulate Film: High Selectivity, Stability, and Reversibility for Room Temperature H2S Sensing | THRIPURANTHAKA M; Sharma, Neha; DAS, TILAK; VARHADE, SWAPNIL; BADADHE, SATISH S.; THOTIYL, MUSTHAFA OTTAKAM; KABIR, MUKUL; OGALE, SATISHCHANDRA; Dept. of Physics |
| Jun-2018 | Site-Specific Interactions in CO2 Capture by Lysinate Anion and Role of Water Using Density Functional Theory | Prakash, Prabhat; VENKATNATHAN, ARUN; Dept. of Chemistry |
| May-2022 | Exploration of Bilayer-boron Clusters using Density Functional Theory | Jemmis, Eluvathingal D.; PAUL, SIMANTINI; Dept. of Chemistry; 20171017 |
| May-2023 | Carbon vacancy Mediated CH4 Activation and Carbon-Carbon Coupling on TiC(001) surface : A First Principles Investigation | GHOSH, PRASENJIT; PAL, RAPTI; Dept. of Chemistry; 20181092 |
| Aug-2023 | Nuclear Quantum Effects in Hydrogen-Bonded Systems: A Path Integral Molecular Dynamics Study | GHOSH, PRASENJIT; MONDAL, UNMESH; Dept. of Chemistry; 20152031 |
