| Advances in enhanced sampling along adaptive paths of collective variables A Pérez de Alba Ortíz, A Tiwari, RC Puthenkalathil, B Ensing The Journal of chemical physics 149 (7), 072320, 2018 | 35 | 2018 |
| Estimation of interfacial tension for immiscible and partially miscible liquid systems by Dissipative Particle Dynamics H Goel, PR Chandran, K Mitra, S Majumdar, P Ray Chemical Physics Letters 600, 62-67, 2014 | 27 | 2014 |
| Fast Proton Transport in FeFe Hydrogenase via a Flexible Channel and a Proton Hole Mechanism R Puthenkalathil, B Ensing | 10 | 2022 |
| A DFT study of structure and electrochemical properties of diiron-hydrogenase models with benzenedithiolato and benzenediselenato ligands M Etinski, IM Stanković, RC Puthenkalathil, B Ensing New Journal of Chemistry, 2020 | 7 | 2020 |
| Unraveling the mechanism of biomimetic hydrogen fuel production-A first principles molecular dynamics study RC Puthenkalathil, M Etinski, B Ensing Physical Chemistry Chemical Physics, 2020 | 6 | 2020 |
| Linear Scaling Relationships to Predict pKa’s and Reduction Potentials for Bioinspired Hydrogenase Catalysis RC Puthenkalathil, B Ensing Inorganic Chemistry, 2021 | 2 | 2021 |
| Computational study of electron transport in [FeFe] hydrogenase enzymes R Puthenkalathil, B Ensing 10.33774/chemrxiv-2021-2vqgs, 2021 | 1 | 2021 |
| QM/MM study of proton transport process in [FeFe] hydrogenase enzyme R Puthenkalathil, B Ensing | | 2021 |
