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
Peter E. BlöchlProfessor for Theoretical Physics, Clausthal University of TechnologyVerified email at tu-clausthal.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
Germán MolpeceresUniversity of StuttgartVerified email at theochem.uni-stuttgart.de
Thomas W. KealPrincipal Scientist, STFC Daresbury LaboratoryVerified email at stfc.ac.uk
Fedor GoumansChief Customer Officer, SCMVerified email at scm.com
Viktor ZaverkinPhD Student, Institute for Theoretical Chemistry, University of StuttgartVerified email at theochem.uni-stuttgart.de
René PetersProfessor der Organischen Chemie, Universität StuttgartVerified email at oc.uni-stuttgart.de
Michael BuchmeiserStuttgart UniversityVerified email at ipoc.uni-stuttgart.de
Hans Martin SennUniversity of GlasgowVerified email at glasgow.ac.uk
Alexey A. SokolUniversity College LondonVerified email at ucl.ac.uk
Sebastian MetzFraunhofer GesellschaftVerified email at ise.fraunhofer.de
Bernd PlietkerInstitut für Organische Chemie, Universität Stuttgart, GermanyVerified email at oc.uni-stuttgart.de
Christopher N. ShingledeckerAssistant Professor of Physics and Astronomy, Benedictine CollegeVerified email at benedictine.edu
Gleb FedoseevUral Federal University (RU). Previously: Leiden Observatory (NL), INAF - Catania (IT)Verified email at urfu.ru
Martyn WinnSTFC, UKVerified email at stfc.ac.uk

Johannes Kästner

University of Stuttgart

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

theoretical chemistry computational chemistry biochemistry astrochemistry tunneling


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Umbrella sampling J Kästner Wiley Interdisciplinary Reviews: Computational Molecular Science 1 (6), 932-942, 2011	1052*	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	459	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	400	2005
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	376	2003
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	332*	2014
Superlinearly converging dimer method for transition state search J Kästner, P Sherwood The Journal of chemical physics 128 (1), 014106, 2008	292	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	183	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	174	2006
Atom tunneling in chemistry J Meisner, J Kästner Angewandte Chemie International Edition 55 (18), 5400-5413, 2016	152*	2016
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	130	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	122	2007
Locating instantons in many degrees of freedom JB Rommel, TPM Goumans, J Kästner Journal of Chemical Theory and Computation 7 (3), 690-698, 2011	116	2011
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	88*	2015
Hydrogen‐Atom Tunneling Could Contribute to H2 Formation in Space TPM Goumans, J Kästner Angewandte Chemie International Edition 49 (40), 7350-7352, 2010	83*	2010
Theory and simulation of atom tunneling in chemical reactions J Kaestner Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (2), 158-168, 2014	81	2014
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	77	2009
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	73	2011
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	72	2013
Deuterium Enrichment of Interstellar Methanol Explained by Atom Tunneling TPM Goumans, J K stner The Journal of Physical Chemistry A, 2011	63	2011
Gaussian process regression for geometry optimization A Denzel, J Kästner The Journal of Chemical Physics 148 (9), 094114, 2018	61	2018

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