Thomas D Kühne

28PUBLICATIONS
99CO-AUTHORS
Statistical mechanics in chemistryStructural properties of condensed matterReaction kinetics and dynamicsTheoretical quantum chemistryCatalysis and mechanisms of reactions
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Publications (28)

|Sep 08, 2026
The UZH protocol: Separating errors and constructing improved CP2K basis sets and pseudopotentials.

|Sep 01, 2026
Nuclear Quantum Effects Reshape Structural Signatures of Supercooled Water near the Liquid-Liquid Critical Region.

|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.

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Frequent Collaborators

5 joint publications

Hossam Elgabarty

3 joint publications

Matthias Bauer

3 joint publications

Frederik Zysk

3 joint publications

Hossein Mirhosseini