| Umbrella sampling J Kästner Wiley Interdisciplinary Reviews: Computational Molecular Science 1 (6), 932-942, 2011 | 577* | 2011 |
| 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 | 333 | 2003 |
| 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 | 332 | 2009 |
| 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), 144104, 2005 | 311 | 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 | 194* | 2014 |
| Superlinearly converging dimer method for transition state search J Kästner, P Sherwood The Journal of chemical physics 128 (1), 014106, 2008 | 191 | 2008 |
| 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 | 154 | 2006 |
| Analysis of the statistical error in umbrella sampling simulations by umbrella integration J Kästner, W Thiel The Journal of chemical physics 124 (23), 234106, 2006 | 128 | 2006 |
| 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 | 119 | 2003 |
| 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 | 104 | 2007 |
| Atom tunneling in chemistry J Meisner, J Kästner Angewandte Chemie International Edition 55 (18), 5400-5413, 2016 | 97 | 2016 |
| Locating instantons in many degrees of freedom JB Rommel, TPM Goumans, J Kästner Journal of chemical theory and computation 7 (3), 690-698, 2011 | 89 | 2011 |
| Hydrogen‐Atom Tunneling Could Contribute to H2 Formation in Space TPM Goumans, J Kästner Angewandte Chemie International Edition 49 (40), 7350-7352, 2010 | 75* | 2010 |
| 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 | 61 | 2009 |
| Theory and simulation of atom tunneling in chemical reactions J Kaestner Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (2), 158-168, 2014 | 60 | 2014 |
| Adaptive integration grids in instanton theory improve the numerical accuracy at low temperature JB Rommel, J Kästner The Journal of chemical physics 134 (18), 184107, 2011 | 60 | 2011 |
| Finite-temperature effects in enzymatic reactions—Insights from QM/MM free-energy simulations HM Senn, J Kaestner, J Breidung, W Thiel Canadian Journal of Chemistry 87 (10), 1322-1337, 2009 | 57 | 2009 |
| The stabilizing effects in gold carbene complexes L Nunes dos Santos Comprido, JEMN Klein, G Knizia, J Kaestner, ... Angewandte Chemie International Edition 54 (35), 10336-10340, 2015 | 56* | 2015 |
| Ectodomain orientation, conformational plasticity and oligomerization of ErbB1 receptors investigated by molecular dynamics J Kästner, HH Loeffler, SK Roberts, ML Martin-Fernandez, MD Winn Journal of structural biology 167 (2), 117-128, 2009 | 56 | 2009 |
| Deuterium Enrichment of Interstellar Methanol Explained by Atom Tunneling TPM Goumans, J K stner The Journal of Physical Chemistry A, 2011 | 53 | 2011 |
Jan MeisnerStanford UniversityVerified email at stanford.edu
