Journal of Computational Chemistry
This study benchmarks the nuclear electronic orbital density functional theory (NEO-DFT) method for a set of molecules that is larger than in previous studies. The focus is on proton affinity predictions to assess the influences of computational parameters. NEO-DFT incorporates nuclear quantum…
Inorganic Chemistry
Little is known about the strong mediating effect of ligand sphere and coordination geometry on the strength and isotopologue selective adsorption of hydrogen adsorption on the undercoordinated copper (I) site. Here, we explore this effect using gas-phase complexes Cu⁺(H₂O)(H₂)ₙ (with n ≤ 3) as…
Chemical Science
We report on the gas phase vibrational spectroscopy (3500–950 cm⁻¹) of halide anion complexes with 1,1,1,3,3,3-hexafluoroisopropanol (HFIP) and its partially deuterated analogue (HFIP-d1). Infrared photodissociation spectra of messenger-tagged X−(HFIP/HFIP-d₁), with X⁻ = Cl⁻, Br⁻, and I⁻, together…
Chemistry A European Journal
The development of smart materials capable of separating dihydrogen isotopologues has risen recently. Among potential candidates, the flexible MIL-53 (Al) has been gaining attention due to its structural flexibility providing the so-called “breathing mechanism” that can be useful to separate…
More efficient isotope separation in sight
DFG Research Training Group 2721: Hydrogen…
¹²³H going on a scientific field trip
Recognition for research into spectroscopy of…
¹²³H’s focused lectures are tutorial-style lectures by guest experts on topics related to one of ¹²³H’s major research areas. Doctoral researchers are strongly encouraged to attend these lectures.
The ¹²³H Colloquium is organised two to three times per semester as a half-day workshop and aims at disentangling challenging topics of the RTG. It starts with a brown-bag lunch with the guest lecturer and the doctoral (and postdoctoral) researchers. Subsequently, two doctoral researchers present…
Each funding year, an interdisciplinary three-day retreat, mandatory for all ¹²³H members, is organised. The Advisory Board is also invited to attend. Doctoral researchers report on the status of their projects. Selected PIs or external speaks may give a tutorial on a subject chosen by the doctoral…
The ¹²³H Colloquium is organised two to three times per semester as a half-day workshop and aims at disentangling challenging topics of the RTG. It starts with a brown-bag lunch with the guest lecturer and the doctoral (and postdoctoral) researchers. Subsequently, two doctoral researchers present…
The ¹²³H Colloquium is organised two to three times per semester as a half-day workshop and aims at disentangling challenging topics of the RTG. It starts with a brown-bag lunch with the guest lecturer and the doctoral (and postdoctoral) researchers. Subsequently, two doctoral researchers present…