Thomas D Kühne

26PUBLICATIONS
98CO-AUTHORS
Structural properties of condensed matterReaction kinetics and dynamicsTheoretical quantum chemistryCatalysis and mechanisms of reactionsEcohydrology
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Publications (26)

|Aug 06, 2026
Hydrogen-Bond Scalar Couplings as Covalency-Sensitive NMR Fingerprints of Amorphous Ice.

|Jul 31, 2026
Accelerated "On-the-Fly" Coupled-Cluster Path-Integral Molecular Dynamics: Impact of Nuclear Quantum Effects on An Asymmetric Proton.

|Jul 21, 2026
Benchmarking semiempirical quantum chemical methods on liquid water.

|Jul 20, 2026
On the Role of Hydrogen Bond Strength and Charge Transfer in an On-Water Diels-Alder Reaction: Semiempirical and Free Energy Calculations.

|Jun 17, 2026
Predicting the hydrogen bond strength from water reorientation dynamics at short timescales.

|Jun 15, 2026
The CP-PAW Code Package for First-Principles Calculations from a User's Perspective.

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Frequent Collaborators

5 joint publications

Hossam Elgabarty

3 joint publications

Matthias Bauer

3 joint publications

Frederik Zysk

2 joint publications

Robert Schade