N₂ binding to the FeMo-cofactor of nitrogenase. Z. Anorg. Allg. Chem., (641):118, 2015. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL
Neutral and Cationic Molybdenum Imido Alkylidene Cyclic Alkyl Amino Carbene (CAAC) Complexes for Olefin Metathesis. Chem. Eur. J., (29)52:e202301818, 2023. [PUMA: chemie myown kaestner kästner theoretische stuttgart theochem] URL
Neural-network assisted study of nitrogen atom dynamics on amorphous solid water – II. Diffusion. Mon. Not. R. Astron. Soc., (510)2:3063-3070, 2022. [PUMA: chemie kaestner kästner pn6 theoretische stuttgart EXC2075 theochem] URL
Neural-network assisted study of nitrogen atom dynamics on amorphous solid water – II. Diffusion. Mon. Not. R. Astron. Soc., (510)2:3063-3070, 2021. [PUMA: chemie kaestner kästner pn6 theoretische stuttgart EXC2075 from:danielborn theochem] URL
Neural-network assisted study of nitrogen atom dynamics on amorphous solid water – II. Diffusion. Mon. Not. R. Astron. Soc., (510)2:3063-3070, 2022. [PUMA: chemie kaestner kästner pn6 theoretische stuttgart EXC2075 from:danielborn theochem] URL
Neural-network assisted study of nitrogen atom dynamics on amorphous solid water – I. adsorption and desorption. Mon. Not. R. Astron. Soc., (499):1373-1384, 2020. [PUMA: chemie kaestner kästner pn6 theoretische stuttgart EXC2075 from:danielborn 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
Model for Acetylene Reduction by Nitrogenase Derived from Density Functional Theory. Inorg. Chem., (44):4568, 2005. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL
Merging liquid crystalline self-assembly and linear optical properties of merocyanines via tailored donor units. Phys. Chem. Chem. Phys., (24)36:21617-21630, The Royal Society of Chemistry, 2022. [PUMA: chemie kaestner kästner theoretische stuttgart from:danielborn theochem]
Merging liquid crystalline self-assembly and linear optical properties of merocyanines via tailored donor units. Phys. Chem. Chem. Phys., (24)36:21617-21630, The Royal Society of Chemistry, 2022. [PUMA: chemie kaestner kästner theoretische stuttgart theochem]
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 kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL
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
Kinetic Isotope Effects Calculated with the Instanton Method. J. Comput. Chem., (32):3456, 2011. [PUMA: chemie imported kaestner from:alexanderdenzel kästner meisner theoretische stuttgart theochem] URL
Interplay of Polarity and Confinement in Asymmetric Catalysis with Chiral Rh Diene Complexes in Microemulsions. Chem. Eur. J., (27):16853-16870, 2021. [PUMA: chemie kaestner kästner theoretische stuttgart from:danielborn theochem] URL
Interplay of Polarity and Confinement in Asymmetric Catalysis with Chiral Rh Diene Complexes in Microemulsions. Chem. Eur. J., (27):16853-16870, 2021. [PUMA: chemie kaestner kästner theoretische stuttgart theochem] URL
Interlayer Interactions as Design Tool for Large-Pore COFs. J. Am. Chem. Soc., (143)38:15711-15722, 2021. [PUMA: chemie kaestner pn3 kästner theoretische stuttgart EXC2075 theochem] URL
Interlayer Interactions as Design Tool for Large-Pore COFs. J. Am. Chem. Soc., (143)38:15711-15722, 2021. [PUMA: chemie kaestner pn3 kästner theoretische stuttgart EXC2075 from:danielborn theochem] URL
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
Instanton rate constant calculations close to and above the crossover temperature. J. Comput. Chem., (38):2570–2580, 2017. [PUMA: reaction instanton software theory, update tunneling, reactivity, theoretische stuttgart chemistry, chemie low-temperature kaestner from:alexanderdenzel kästner computational atom theochem rate,] URL
Influence of the Environment on the Oxidative Deamination of p-Substituted Benzylamines in Monoamine Oxidase. J. Phys. Chem. B, (119):3678-3686, 2015. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL