123H Publications

GRK 123H

Journal of Computational Chemistry

Optimizing Computational Parameters for Nuclear Electronic Orbital Density Functional Theory: A Benchmark Study on Proton Affinities

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…

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GRK 123H

Inorganic Chemistry

[Cu₂(trz-ia)₂]─An Ultramicroporous Cu₂ Paddle Wheel Triazolyl Isophthalate MOF: A Comparative Study of Its Properties in Dihydrogen Adsorption and Isotopologue Separation

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…

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GRK 123H

Chemical Science

Quantifying hexafluoroisopropanol's hydrogen bond donor ability: infrared photodissociation spectroscopy of halide anion HFIP complexes

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…

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