Publications

Alexander Denzel, Bernard Haasdonk, and 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

László von Szentpály. Theorems and rules connecting bond energy and bond order with electronegativity equalization and hardness maximization. Theoretical Chemistry Accounts, (139)3:54, 2020. [PUMA: chemie from:alexanderdenzel theoretische stuttgart theochem szentpaly] URL

Christopher N. Shingledecker, Thanja Lamberts, Jacob C. Laas, Anton Vasyunin, Eric Herbst, Johannes Kästner, and 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, and 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, and 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, and 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

László von Szentpály, W. H. Eugen Schwarz, Hermann Stoll, and Hans-Joachim Werner. Correspondence on “Core Electron Topologies in Chemical Compounds: Case Study of Carbon versus Silicon”. Angewandte Chemie International Edition, (58):2-6, 2019. [PUMA: chemie werner from:alexanderdenzel stoll theoretische stuttgart theochem szentpaly] URL

Yuki Mitsuta, Johannes Kästner, Shusuke Yamanaka, Takashi Kawakami, and 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, and 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, 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

Sonia Álvarez-Barcia, and 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, and 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, 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

Jesus F. Castillo, David E. Manolopoulos, Klaus Stark, and Hans Joachim Werner. Quantum mechanical angular distributions for the F+H₂reaction. J. Chem. Phys., (104)17:6531–6546, May 1996. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Hans‐Joachim Werner, Bernd Follmeg, Millard H. Alexander, and Didier Lemoine. Quantum scattering studies of electronically inelastic collisions of CN ( X 2 Σ + , A 2 Π) with He. J. Chem. Phys., (91)9:5425–5439, 1989. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

F. J. Aoiz, L. Bañares, V. J. Herrero, V. Sáez Rábanos, K. Stark, I. Tanarro, and H. J. Werner. The F + HD reaction: Cross sections and rate constants on an ab initio potential energy surface. Chem. Phys. Lett., (262)3-4:175–182, 1996. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Hans Joachim Werner, and A. D. Buckingham. An accurate ab initio calculation of the dipole moment function of GeH. Chem. Phys. Lett., (125)5-6:433–437, 1986. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL