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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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