Johannes Kästner

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Jan MeisnerHeinrich-Heine University DüsseldorfVerified email at hhu.de
Paul SherwoodUniversity of LancasterVerified email at stfc.ac.uk
Thanja LambertsLeiden UniversityVerified email at lic.leidenuniv.nl
Germán MolpeceresUniversity of TokyoVerified email at astron.s.u-tokyo.ac.jp
Peter E. BlöchlProfessor for Theoretical Physics, Clausthal University of TechnologyVerified email at tu-clausthal.de
Viktor ZaverkinUniversity of Stuttgart & NEC Labs EuropeVerified email at theochem.uni-stuttgart.de
Gerald KniziaAssistant Professor, Pennsylvania State UniversityVerified email at psu.edu
Johannes E. M. N. KleinUniversity of GroningenVerified email at rug.nl
Judith B. RommelDepartment of Chemistry, University of CambridgeVerified email at cam.ac.uk
Thomas KealPrincipal Scientist, STFC Daresbury LaboratoryVerified email at stfc.ac.uk
René PetersProfessor der Organischen Chemie, Universität StuttgartVerified email at oc.uni-stuttgart.de
Fedor GoumansChief Customer Officer, SCMVerified email at scm.com
Michael BuchmeiserStuttgart UniversityVerified email at ipoc.uni-stuttgart.de
Bernd PlietkerProfessor für Organische Chemie I, TU Dresden, GermanyVerified email at oc.uni-stuttgart.de
Hans Martin SennUniversity of GlasgowVerified email at glasgow.ac.uk
Christopher N. ShingledeckerAssistant Professor of Physics and Astronomy, Benedictine CollegeVerified email at benedictine.edu
Alexey A. SokolUniversity College LondonVerified email at ucl.ac.uk
Sebastian MetzFraunhofer GesellschaftVerified email at ise.fraunhofer.de
Gleb FedoseevUral Federal University (RU). Previously: Leiden Observatory (NL), INAF - Catania (IT)Verified email at urfu.ru
Sergio IoppoloAssociate Professor, Aarhus UniversityVerified email at phys.au.dk

Johannes Kästner

University of Stuttgart

Verified email at theochem.uni-stuttgart.de - Homepage

theoretical and computational chemistry machine learning catalysis astrochemistry kinetics/tunneling


Title Sort by citations Sort by year Sort by title	Cited by Cited by	Year
Umbrella sampling J Kästner Wiley Interdisciplinary Reviews: Computational Molecular Science 1 (6), 932-942, 2011	1267*	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	532	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	516	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), 144104, 2005	443	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	395*	2014
Superlinearly converging dimer method for transition state search J Kästner, P Sherwood The Journal of chemical physics 128 (1), 014106, 2008	331	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	187	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	186	2006
Atom tunneling in chemistry J Meisner, J Kästner Angewandte Chemie International Edition 55 (18), 5400-5413, 2016	181*	2016
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	139	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	134	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	119	2011
Theory and simulation of atom tunneling in chemical reactions J Kaestner Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (2), 158-168, 2014	97	2014
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	96*	2015
Hydrogen‐Atom Tunneling Could Contribute to H2 Formation in Space TPM Goumans, J Kästner Angewandte Chemie International Edition 49 (40), 7350-7352, 2010	86*	2010
Gaussian process regression for geometry optimization A Denzel, J Kästner The Journal of Chemical Physics 148 (9), 094114, 2018	85	2018
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	85	2009
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	77	2013
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	75	2016
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	75	2011

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