Publications

Alexander Denzel, Bernard Haasdonk, und Johannes Kästner. Gaussian Process Regression for Minimum Energy Path Optimization and Transition State Search. J. Phys. Chem. A, (123)44:9600-9611, 2019. [PUMA: EXC2075 chemie from:alexanderdenzel kaestner kästner pn3 stuttgart theochem theoretische] URL

Christopher N. Shingledecker, Thanja Lamberts, Jacob C. Laas, Anton Vasyunin, Eric Herbst, Johannes Kästner, und Paola Caselli. Efficient Production of S₈ in Interstellar Ices: The Effects of Cosmic-Ray-driven Radiation Chemistry and Nondiffusive Bulk Reactions. Astrophys. J., (888)1:52, 2020. [PUMA: chemie kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

Iris Elser, Jonas Groos, Philipp M. Hauser, Maximilian Koy, Melita van der Ende, Dongren Wang, Wolfgang Frey, Klaus Wurst, Jan Meisner, Felix Ziegler, Johannes Kästner, und Michael R. Buchmeiser. Molybdenum and Tungsten Alkylidyne Complexes Containing Mono-, Bi-, and Tridentate N-Heterocyclic Carbenes. Organometallics, (38)21:4133-4146, 2019. [PUMA: chemie kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

Alexander Denzel, Bernard Haasdonk, und Johannes Kästner. Gaussian Process Regression for Minimum Energy Path Optimization and Transition State Search. J. Phys. Chem. A, (123)44:9600-9611, 2019. [PUMA: EXC2075 chemie from:alexanderdenzel kaestner kästner pn3 stuttgart theochem theoretische] URL

April M. Cooper, und Johannes Kästner. Low-Temperature Kinetic Isotope Effects in CH₃OH + H → CH₂OH + H₂ Shed Light on the Deuteration of Methanol in Space. J. Phys. Chem. A, (123)42:9061-9068, 2019. [PUMA: chemie from:alexanderdenzel kaestner kästner stuttgart theochem theoretische] URL

Yuki Mitsuta, Johannes Kästner, Shusuke Yamanaka, Takashi Kawakami, und Mitsutaka Okumura. Free energy reaction root mapping of alanine tripeptide in water. Mol. Phys., (117)17:2284-2292, 2019. [PUMA: chemie kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

J. Meisner, I. Kamp, W.-F. Thi, und J. Kästner. The role of atom tunneling in gas-phase reactions in planet-forming disks. Astron. Astrophys., (627):A45, 2019. [PUMA: EXC310 chemie from:alexanderdenzel kaestner kästner meisner stuttgart theochem theoretische] URL

Danna Qasim, Gleb Fedoseev, Thanja Lamberts, Ko-Ju Chuang, Jiao He, Sergio Ioppolo, Johannes Kästner, und 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, und 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, und 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

Sonia Álvarez-Barcia, und Johannes Kästner. Copper coordination in formylglycine generating enzymes. Eur. Phys. J. Spec. Top., (227)14:1657--1664, 2019. [PUMA: chemie from:alexanderdenzel kaestner kästner stuttgart theochem theoretische] URL

Jan Meisner, Philipp P. Hallmen, Johannes Kästner, und Guntram Rauhut. Vibrational analysis of methyl cation—Rare gas atom complexes: CH₃⁺—Rg (Rg = He, Ne, Ar, Kr). J. Chem. Phys., (150)8:084306, 2019. [PUMA: chemie from:alexanderdenzel kaestner kästner meisner rauhut stuttgart theochem theoretische] URL

Ewa Anna Oprzeska-Zingrebe, Miriam Kohagen, Johannes Kästner, und 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, und 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

Robin Schuldt, Johannes Kästner, und Stefan Naumann. Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design. J. Org. Chem., (84)4:2209-2218, 2019. [PUMA: chemie from:alexanderdenzel kaestner kästner stuttgart theochem theoretische] URL

Germán Molpeceres, Albert Rimola, Cecilia Ceccarelli, Johannes Kästner, Piero Ugliengo, und 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, und 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, und 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, und 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, und 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