| Umbrella sampling J Kästner Wiley Interdisciplinary Reviews: Computational Molecular Science 1 (6), 932-942, 2011 | 1512* | 2011 |
| DL-FIND: an open-source geometry optimizer for atomistic simulations J Kästner, JM Carr, TW Keal, W Thiel, A Wander, P Sherwood The journal of physical chemistry A 113 (43), 11856-11865, 2009 | 623 | 2009 |
| Projector augmented wave method: ab initio molecular dynamics with full wave functions PE Blöchl, CJ Först, J Schimpl Bulletin of Materials Science 26 (1), 33-41, 2003 | 598 | 2003 |
| Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method:“Umbrella integration” J Kästner, W Thiel The Journal of chemical physics 123 (14), 2005 | 501 | 2005 |
| C hem S hell—a modular software package for QM/MM simulations S Metz, J Kästner, AA Sokol, TW Keal, P Sherwood Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (2), 101-110, 2014 | 482* | 2014 |
| Superlinearly converging dimer method for transition state search J Kästner, P Sherwood The Journal of chemical physics 128 (1), 2008 | 392 | 2008 |
| Atom tunneling in chemistry J Meisner, J Kästner Angewandte Chemie International Edition 55 (18), 5400-5413, 2016 | 214* | 2016 |
| Analysis of the statistical error in umbrella sampling simulations by umbrella integration J Kästner, W Thiel The Journal of chemical physics 124 (23), 2006 | 203 | 2006 |
| QM/MM free-energy perturbation compared to thermodynamic integration and umbrella sampling: Application to an enzymatic reaction J Kästner, HM Senn, S Thiel, N Otte, W Thiel Journal of Chemical Theory and Computation 2 (2), 452-461, 2006 | 199 | 2006 |
| Ammonia production at the FeMo cofactor of nitrogenase: results from density functional theory J Kästner, PE Blöchl Journal of the American Chemical Society 129 (10), 2998-3006, 2007 | 145 | 2007 |
| Nitrogen binding to the FeMo-cofactor of nitrogenase J Schimpl, HM Petrilli, PE Blöchl Journal of the American Chemical Society 125 (51), 15772-15778, 2003 | 139 | 2003 |
| Locating instantons in many degrees of freedom JB Rommel, TPM Goumans, J Kästner Journal of Chemical Theory and Computation 7 (3), 690-698, 2011 | 131 | 2011 |
| Gaussian process regression for geometry optimization A Denzel, J Kästner The Journal of Chemical Physics 148 (9), 2018 | 110 | 2018 |
| Theory and simulation of atom tunneling in chemical reactions J Kästner Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (2), 158-168, 2014 | 110 | 2014 |
| The stabilizing effects in gold carbene complexes L Nunes dos Santos Comprido, JEMN Klein, G Knizia, J Kästner, ... Angewandte Chemie International Edition 54 (35), 10336-10340, 2015 | 106* | 2015 |
| An embedded cluster study of the formation of water on interstellar dust grains TPM Goumans, CRA Catlow, WA Brown, J Kästner, P Sherwood Physical chemistry chemical physics 11 (26), 5431-5436, 2009 | 94 | 2009 |
| Hydrogen‐Atom Tunneling Could Contribute to H2 Formation in Space TPM Goumans, J Kästner Angewandte Chemie International Edition 49 (40), 7350-7352, 2010 | 93* | 2010 |
| Formation of the prebiotic molecule NH 2 CHO on astronomical amorphous solid water surfaces: accurate tunneling rate calculations L Song, J Kästner Physical Chemistry Chemical Physics 18 (42), 29278-29285, 2016 | 88 | 2016 |
| Gaussian moments as physically inspired molecular descriptors for accurate and scalable machine learning potentials V Zaverkin, J Kästner Journal of Chemical Theory and Computation 16 (8), 5410-5421, 2020 | 81 | 2020 |
| Reaction mechanism of monoamine oxidase from QM/MM calculations E Abad, RK Zenn, J Kästner The Journal of Physical Chemistry B 117 (46), 14238-14246, 2013 | 81 | 2013 |
Jan MeisnerHeinrich-Heine University Düsseldorf在 hhu.de 的电子邮件经过验证
