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
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
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
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
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
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
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
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
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