| Solvent-Mediated Morphology Selection of the Active Pharmaceutical Ingredient Isoniazid: Experimental and Simulation Studies D Han, T Karmakar, Z Bjelobrk, J Gong, M Parrinello Chemical Engineering Science, 2018 | 44 | 2018 |
| Liquid-Liquid Critical Point in Phosphorus M Yang, T Karmakar, M Parrinello Physical Review Letters 127, 080603, 2021 | 40 | 2021 |
| Molecular dynamics simulations of crystal nucleation from solution at constant chemical potential T Karmakar, PM Piaggi, M Parrinello Journal of chemical theory and computation 15 (12), 6923-6930, 2019 | 40 | 2019 |
| Collective Variables for the Study of Crystallization T Karmakar, M Invernizzi, V Rizzi, M Parrinello Molecular Physics, 2021, 2021 | 30 | 2021 |
| Naphthalene crystal shape prediction from molecular dynamics simulations Z Bjelobrk, PM Piaggi, T Weber, T Karmakar, M Mazzotti, M Parrinello CrystEngComm 21 (21), 3280-3288, 2019 | 26 | 2019 |
| A cannibalistic approach to grand canonical crystal growth T Karmakar, PM Piaggi, C Perego, M Parrinello Journal of chemical theory and computation 14 (5), 2678-2683, 2018 | 26 | 2018 |
| Solubility prediction of organic molecules with molecular dynamics simulations Z Bjelobrk, D Mendels, T Karmakar, M Parrinello, M Mazzotti Crystal Growth & Design, 2021 | 25 | 2021 |
| Proton affinity of polar amino acid sidechain analogues anchored to the outer wall of single walled carbon nanotubes TG Abi, T Karmakar, S Taraphder Computational and Theoretical Chemistry 1010, 53-66, 2013 | 19 | 2013 |
| Cooperative Friedel‐Crafts Alkylation of Electron‐Deficient Arenes via Catalyst Activation with Hexafluoroisopropanol S Singh, S Mondal, V Tiwari, T Karmakar, CK Hazra Chemistry–A European Journal, 2023 | 18 | 2023 |
| Molecular Mechanism behind Solvent Concentration-Dependent Optimal Activity of Thermomyces lanuginosus Lipase in a Biocompatible Ionic Liquid: Interfacial Activation through … S Das, T Karmakar, S Balasubramanian The Journal of Physical Chemistry B 120, 11720–11732, 2016 | 17 | 2016 |
| Collective Variables for Crystallization Simulations--from Early Developments to Recent Advances Neha, V Tiwari, S Mondal, N Kumari, T Karmakar ACS Omega 8 (1), 127-146, 2022 | 14 | 2022 |
| Slow ligand-induced conformational switch increases the catalytic rate in Plasmodium falciparum hypoxanthine guanine xanthine phosphoribosyltransferase S Roy, T Karmakar, VSP Rao, LK Nagappa, S Balasubramanian, ... Molecular Biosystems 11 (5), 1410-1424, 2015 | 13 | 2015 |
| CO2 Migration Pathways in Oxalate Decarboxylase and Clues about Its Active Site T Karmakar, G Periyasamy, S Balasubramanian The Journal of Physical Chemistry B 117 (41), 12451-12460, 2013 | 13 | 2013 |
| Uncovering the role of surfactants in controlling the crystal growth of pyridoxine hydrochloride D Han, T Karmakar, F Liu, Y Wang, W Tang, J Gong Crystal Growth & Design 19 (12), 7240-7248, 2019 | 12 | 2019 |
| Understanding proton affinity of tyrosine sidechain in hydrophobic confinement# TG Abi, T Karmakar, S Taraphder Journal of Chemical Sciences 124, 59-63, 2012 | 9 | 2012 |
| Molecular Mechanism of Gas Solubility in Liquid: Constant Chemical Potential Molecular Dynamics Simulations N Ansari, T Karmakar, M Parrinello Journal of chemical theory and computation 16 (8), 5279-5286, 2020 | 8 | 2020 |
| Synthesis and Applications of π−Conjugation Extended Vinyl Sulfoxonium Ylides S Kumar, D Davas, K Bar, D Gopalakrishnan, D Kumar, T Karmakar, ... Organic Letters, 2023 | 7 | 2023 |
| Product Release Pathways in Human and Plasmodium falciparum Phosphoribosyltransferase T Karmakar, S Roy, H Balaram, MK Prakash, S Balasubramanian Journal of Chemical Information and Modeling 56 (8), 1528-1538, 2016 | 7 | 2016 |
| Divergent Approach to Highly Substituted Arenes via [3 + 3] Annulation of Vinyl Sulfoxonium Ylides with Ynones D Davas, DK Gopalakrishnan, K Bar, S Kumar, T Karmakar, J Vaitla Oragnic Letters, 2023 | 6 | 2023 |
| Non-Equilibrium Modelling of Concentration-Driven processes with Constant Chemical Potential Molecular Dynamics Simulations T Karmakar, A Finney, M Salvalaglio, AO Yazaydin, C Perego Accounts of Chemical Research, 2023 | 6 | 2023 |
michele parrinelloDepartment of ChemistryVerified email at phys.chem.ethz.ch
