Johannes Kästner

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Jan MeisnerHeinrich-Heine University DüsseldorfVerified email at hhu.de
Germán MolpeceresInstituto de Física Fundamental (IFF-CSIC)Verified email at iff.csic.es
Thanja LambertsLeiden UniversityVerified email at lic.leidenuniv.nl
Viktor ZaverkinNEC Laboratories EuropeVerified email at neclab.eu
Paul SherwoodUniversity of LancasterVerified email at stfc.ac.uk
Peter E. BlöchlProfessor for Theoretical Physics, Clausthal University of TechnologyVerified email at tu-clausthal.de
Michael BuchmeiserStuttgart UniversityVerified email at ipoc.uni-stuttgart.de
René PetersProfessor der Organischen Chemie, Universität StuttgartVerified email at oc.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
Fedor GoumansChief Customer Officer, SCMVerified email at scm.com
Christopher N. ShingledeckerAssistant Professor of Chemistry, Virginia Military InstituteVerified email at vmi.edu
David HolzmüllerPostdoc, INRIAVerified email at inria.fr
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
Alexey A. SokolUniversity College LondonVerified email at ucl.ac.uk
Sebastian MetzFraunhofer GesellschaftVerified email at ise.fraunhofer.de
Gleb FedoseevAssociate Professor, Ural Federal University (RU)Verified email at urfu.ru

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	1547*	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	638	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	613	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	505	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	501*	2014
Superlinearly converging dimer method for transition state search J Kästner, P Sherwood The Journal of chemical physics 128 (1), 2008	399	2008
Atom tunneling in chemistry J Meisner, J Kästner Angewandte Chemie International Edition 55 (18), 5400-5413, 2016	220	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	204	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	132	2011
Gaussian process regression for geometry optimization A Denzel, J Kästner The Journal of Chemical Physics 148 (9), 2018	116	2018
Theory and simulation of atom tunneling in chemical reactions J Kästner Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (2), 158-168, 2014	114	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	108*	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	97	2009
Hydrogen‐Atom Tunneling Could Contribute to H2 Formation in Space TPM Goumans, J Kästner Angewandte Chemie International Edition 49 (40), 7350-7352, 2010	94*	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	85	2020
Interlayer interactions as design tool for large-pore COFs ST Emmerling, R Schuldt, S Bette, L Yao, RE Dinnebier, J Kästner, ... Journal of the American Chemical Society 143 (38), 15711-15722, 2021	82	2021

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