| Calculation of diffusion coefficient of long chain molecules using molecular dynamics T Chakraborty, A Hens, S Kulashrestha, NC Murmu, P Banerjee Physica E: Low-dimensional Systems and Nanostructures 69, 371-377, 2015 | 57 | 2015 |
| Asymmetrical C–C Coupling for Electroreduction of CO on Bimetallic Cu–Pd Catalysts H Shen, Y Wang, T Chakraborty, G Zhou, C Wang, X Fu, Y Wang, J Zhang, ... ACS Catalysis 12 (9), 5275-5283, 2022 | 41 | 2022 |
| Unraveling the composition dependence of the martensitic transformation temperature: A first-principles study of Ti-Ta alloys T Chakraborty, J Rogal, R Drautz Physical Review B 94 (22), 224104, 2016 | 30 | 2016 |
| Martensitic transformation between competing phases in Ti–Ta alloys: a solid-state nudged elastic band study T Chakraborty, J Rogal, R Drautz Journal of Physics: Condensed Matter 27 (11), 115401, 2015 | 23 | 2015 |
| Correlating Surface Crystal Orientation and Gas Kinetics in Perovskite Oxide Electrodes R Gao, A Fernandez, T Chakraborty, A Luo, D Pesquera, S Das, ... Advanced Materials 33 (20), 2100977, 2021 | 21 | 2021 |
| Cluster Expansion Framework for the Sr(Ti1–xFex)O3–x/2 (0 < x < 1) Mixed Ionic Electronic Conductor: Properties Based on Realistic Configurations B Ouyang, T Chakraborty, N Kim, NH Perry, T Mueller, NR Aluru, E Ertekin Chemistry of Materials 31 (9), 3144-3153, 2019 | 8 | 2019 |
| Reconciling Experimental and Theoretical Data in the Structural Analysis of Ti–Ta Shape-Memory Alloys A Ferrari, PM Kadletz, T Chakraborty, K Liao, D Langenkämper, ... Shape Memory and Superelasticity 5 (1), 6-15, 2019 | 6 | 2019 |
| Trends in elastic properties of Ti–Ta alloys from first-principles calculations T Chakraborty, J Rogal Journal of Physics: Condensed Matter 33 (3), 035701, 2020 | 3 | 2020 |
| PhD Thesis: Atomistic modelling of phase transitions in Ti-Ta high-temperature shape memory alloys T Chakraborty | 1* | 2018 |
| Computational Discovery of Superior Vanadium Niobates Based Cathode Materials for Next-Generation All-Solid-State Lithium-Ion Battery Applications T Chakraborty, B Monserrat, A Tănase, RI Walton, B Karasulu Journal of Materials Chemistry A, 2024 | | 2024 |
| The effects of near-surface atomic order on the catalytic properties of Cu 3 Au and CuAu 3 intermetallics for the CO 2 reduction reaction LG Verga, Y Wang, T Chakraborty, JLF Da Silva, T Mueller Catalysis Science & Technology 13 (22), 6415-6430, 2023 | | 2023 |
| Unexpected variations in the kinetics of solid solution alloys due to local interactions T Chakraborty, J Rogal arXiv preprint arXiv:2105.10629, 2021 | | 2021 |
| Density functional theory investigation of elastic properties and martensitic transformation of Ti-Ta alloys T Chakraborty, J Rogal, R Drautz Verhandlungen der Deutschen Physikalischen Gesellschaft, 2016 | | 2016 |
| First principles study of competing phases in binary Ti-Ta alloys T Chakraborty, J Rogal, R Drautz Verhandlungen der Deutschen Physikalischen Gesellschaft, 2015 | | 2015 |
| Bulk-phase thermodynamic properties and dielectric constant of ethanol: an ab initio quantum mechanical approach combined with a statistical model P Pandey, T Chakraborty, AK Mukherjee Molecular Physics 111 (20), 3098-3103, 2013 | | 2013 |
Ralf DrautzProfessor for Atomistic Modelling and Simulation, ICAMS, Ruhr-Universität BochumVerified email at rub.de
