Johannes Kästner
Johannes Kästner
Professor of computational chemistry
Verified email at theochem.uni-stuttgart.de - Homepage
TitleCited byYear
Umbrella sampling
J Kästner
Wiley Interdisciplinary Reviews: Computational Molecular Science 1 (6), 932-942, 2011
522*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
3042009
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
2892005
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
2692003
Superlinearly converging dimer method for transition state search
J Kästner, P Sherwood
The Journal of chemical physics 128 (1), 014106, 2008
1832008
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
171*2014
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
1512006
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
1222006
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
1182003
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
1022007
Atom tunneling in chemistry
J Meisner, J Kästner
Angewandte Chemie International Edition 55 (18), 5400-5413, 2016
862016
Locating instantons in many degrees of freedom
JB Rommel, TPM Goumans, J Kästner
Journal of chemical theory and computation 7 (3), 690-698, 2011
842011
Hydrogen‐Atom Tunneling Could Contribute to H2 Formation in Space
TPM Goumans, J Kästner
Angewandte Chemie International Edition 49 (40), 7350-7352, 2010
70*2010
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
582011
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
572009
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
562009
Theory and simulation of atom tunneling in chemical reactions
J Kaestner
Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (2), 158-168, 2014
542014
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
53*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
532009
Deuterium Enrichment of Interstellar Methanol Explained by Atom Tunneling
TPM Goumans, J K stner
The Journal of Physical Chemistry A, 2011
492011
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