Publications

Danna Qasim, Gleb Fedoseev, Thanja Lamberts, Ko-Ju Chuang, Jiao He, Sergio Ioppolo, Johannes Kästner, and Harold Linnartz. Alcohols on the Rocks: Solid-State Formation in a H₃CC≣CH + OH Cocktail under Dark Cloud Conditions. ACS Earth Space Chem., (3)6:986-999, 2019. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

Christopher N. Shingledecker, Sonia Álvarez-Barcia, Viktoria H. Korn, and Johannes Kästner. The Case of H₂C₃O Isomers, Revisited: Solving the Mystery of the Missing Propadienone. Astrophys. J., (878)2:80, 2019. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

Thanja Lamberts, Max N. Markmeyer, Florian J. Kolb, and Johannes Kästner. Formation of Acetaldehyde on CO-Rich Ices. ACS Earth Space Chem., (3)6:958-963, 2019. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

Ewa Anna Oprzeska-Zingrebe, Miriam Kohagen, Johannes Kästner, and Jens Smiatek. Unfolding of DNA by co-solutes: insights from Kirkwood--Buff integrals and transfer free energies. Eur. Phys. J. - S. T., (227)14:1665--1679, 2019. [PUMA: chemie from:alexanderdenzel imported kaestner kästner stuttgart theochem theoretische] URL

Christian Holm, Thomas Ertl, Siegfried Schmauder, Johannes Kästner, and Joachim Gross. Particle methods in natural science and engineering. Eur. Phys. J. - S. T., (227)14:1493--1499, 2019. [PUMA: chemie from:alexanderdenzel imported kaestner kästner stuttgart theochem theoretische] URL

Germán Molpeceres, Albert Rimola, Cecilia Ceccarelli, Johannes Kästner, Piero Ugliengo, and Belén Maté. Silicate-mediated interstellar water formation: a theoretical study. Monthly Notices of the Royal Astronomical Society, (482)4:5389-5400, November 2019. [PUMA: chemie from:alexanderdenzel imported kaestner kästner stuttgart theochem theoretische] URL

Daniel Brodbeck, Sonia Álvarez-Barcia, Jan Meisner, Florian Broghammer, Julian Klepp, Delphine Garnier, Wolfgang Frey, Johannes Kästner, and René Peters. Asymmetric Carboxycyanation of Aldehydes by Cooperative AlF-/Onium Salt Catalysts: from Cyanoformate to KCN as Cyanide Source. Chem. Eur. J., (25):1515-1524, 2019. [PUMA: EXC310 chemie from:alexanderdenzel imported kaestner kästner meisner stuttgart theochem theoretische] URL

Jan Meisner, Johannes Karwounopoulos, Patrick Walther, Johannes Kästner, and Stefan Naumann. The Lewis Pair Polymerization of Lactones Using Metal Halides and N-Heterocyclic Olefins: Theoretical Insights. Molecules, (23):432, 2018. [PUMA: chemie from:alexanderdenzel imported kaestner kästner meisner stuttgart theochem theoretische] URL

Andreas Löhle, and Johannes Kästner. Calculation of Reaction Rate Constants in the Canonical and Microcanonical Ensemble. J. Chem. Theory Comput., (14):5489-5498, 2018. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

S. Miranda-Rojas, I. Fernandez, J. Kästner, A. Toro-Labbé, and F. Mendizábal. Unraveling the Nature of the Catalytic Power of Fluoroacetate Dehalogenase. ChemCatChem, (10):1052, 2018. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

Viktor Zaverkin, Thanja Lamberts, Max N. Markmeyer, and Johannes Kästner. Tunnelling dominates the reactions of hydrogen atoms with unsaturated alcohols and aldehydes in the dense medium. Astron. Astrophys., (617):A25, 2018. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

Sean R. McConnell, and Johannes Kästner. Instanton rate constant calculations using interpolated potential energy surfaces in nonredundant, rotationally and translationally invariant coordinates. J. Comput. Chem., (40):866-874, 2019. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

J. Meisner, and J. Kästner. Reaction Rates and Kinetic Isotope Effects of H₂ + OH → H₂O + H. J. Chem. Phys., (144):174303, 2016. [PUMA: chemie from:alexanderdenzel imported kaestner kästner meisner stuttgart theochem theoretische] URL

J. B. Rommel, T. P. M. Goumans, and J. Kästner. Locating instantons in many degrees of freedom. J. Chem. Theory Comput., (7):690, 2011. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

J. Kästner, and W. Thiel. Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: ``Umbrella Integration''. J. Chem. Phys., (123):144104, 2005. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

Max N Markmeyer, Thanja Lamberts, Jan Meisner, and Johannes Kästner. HOCO formation in astrochemical environments by radical-induced H-abstraction from formic acid. Mon. Not. R. Astron. Soc., (482)1:293-300, 2019. [PUMA: EXC310 chemie from:alexanderdenzel imported kaestner kästner meisner stuttgart theochem theoretische] URL

P. E. Blöchl, J. Kästner, and C. J. Först. Handbook of Materials Modeling. In R. Catlow, H. Shercliff, and S. Yip (Eds.), Kluwer Academic Publishers, 2004. [PUMA: chemie from:alexanderdenzel imported kaestner kästner stuttgart theochem theoretische]

S. Metz, J. Kästner, A. A. Sokol, T. W. Keal, and P. Sherwood. ChemShell—a modular software package for QM/MM simulations. WIREs Comput. Mol. Sci., (4):101-110, 2014. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

J. Kästner. Umbrella Sampling. WIREs Comput. Mol. Sci., (1):932, 2011. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

J. Kästner, H. M. Senn, S. Thiel, N. Otte, and W. Thiel. QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling: Application to an Enzymatic Reaction. J. Chem. Theory Comput., (2):452, 2006. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL