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Johannes Kästner
Tytuł
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Umbrella sampling
J Kästner
Wiley Interdisciplinary Reviews: Computational Molecular Science 1 (6), 932-942, 2011
1646*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
6712009
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
538*2014
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
531*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
5222005
Superlinearly converging dimer method for transition state search
J Kästner, P Sherwood
The Journal of chemical physics 128 (1), 2008
4272008
Atom tunneling in chemistry
J Meisner, J Kästner
Angewandte Chemie International Edition 55 (18), 5400-5413, 2016
2282016
Analysis of the statistical error in umbrella sampling simulations by umbrella integration
J Kästner, W Thiel
The Journal of chemical physics 124 (23), 2006
2112006
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
2022006
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
1522007
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
1392003
Locating instantons in many degrees of freedom
JB Rommel, TPM Goumans, J Kästner
Journal of Chemical Theory and Computation 7 (3), 690-698, 2011
1372011
Gaussian process regression for geometry optimization
A Denzel, J Kästner
The Journal of Chemical Physics 148 (9), 2018
1252018
Theory and simulation of atom tunneling in chemical reactions
J Kästner
Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (2), 158-168, 2014
1222014
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
111*2015
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
1042021
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
992009
Strategies for the construction of machine-learning potentials for accurate and efficient atomic-scale simulations
AM Miksch, T Morawietz, J Kästner, A Urban, N Artrith
Machine Learning: Science and Technology 2 (3), 031001, 2021
962021
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
932020
Hydrogen‐Atom Tunneling Could Contribute to H2 Formation in Space
TPM Goumans, J Kästner
Angewandte Chemie International Edition 49 (40), 7350-7352, 2010
93*2010
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