Thomas D. Kuhne

Warburger Str. 100
Paderborn, NW 33098, Germany

Last Updated: 09/26/2026

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Found 88 publications

Correction: On the Hydrogen Bond Strength and Vibrational Spectroscopy of Liquid Water.

Correction: On the Hydrogen Bond Strength and Vibrational Spectroscopy of Liquid Water.

Journal: Scientific reports
Published: July 30, 2026

The CP-PAW Code Package for First-Principles Calculations from a User's Perspective.

The CP-PAW Code Package for First-Principles Calculations from a User's Perspective.

Journal: The journal of physical chemistry. A
Published: June 15, 2026

The UZH protocol: Separating errors and constructing improved CP2K basis sets and pseudopotentials.

The UZH protocol: Separating errors and constructing improved CP2K basis sets and pseudopotentials.

Journal: The Journal of chemical physics
Published: June 09, 2026

Hydrogen-Bond Scalar Couplings as Covalency-Sensitive NMR Fingerprints of Amorphous Ice.

Hydrogen-Bond Scalar Couplings as Covalency-Sensitive NMR Fingerprints of Amorphous Ice.

Journal: The journal of physical chemistry. B
Published: May 22, 2026

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

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

Journal: Journal of computational chemistry
Published: May 18, 2026

Nuclear Quantum Effects Reshape Structural Signatures of Supercooled Water near the Liquid-Liquid Critical Region.

Nuclear Quantum Effects Reshape Structural Signatures of Supercooled Water near the Liquid-Liquid Critical Region.

Journal: The journal of physical chemistry. B
Published: May 18, 2026

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

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

Journal: Journal of computational chemistry
Published: May 16, 2026

Predicting the hydrogen bond strength from water reorientation dynamics at short timescales.

Predicting the hydrogen bond strength from water reorientation dynamics at short timescales.

Journal: The Journal of chemical physics
Published: May 14, 2026

Benchmarking semiempirical quantum chemical methods on liquid water.

Benchmarking semiempirical quantum chemical methods on liquid water.

Journal: The Journal of chemical physics
Published: May 14, 2026

SCF Framework, HF Stability, and RPA Correlation for Jordan-Wigner-Transformed Spin Hamiltonians on Arbitrary Coupling Topologies.

SCF Framework, HF Stability, and RPA Correlation for Jordan-Wigner-Transformed Spin Hamiltonians on Arbitrary Coupling Topologies.

Journal: Journal of chemical theory and computation
Published: April 24, 2026

The CP2K Program Package Made Simple.

The CP2K Program Package Made Simple.

Journal: The journal of physical chemistry. B
Published: January 15, 2026

Ultranarrow nanochannels in a staggered two-dimensional polymer membrane enhance electric double-layer coverage for osmotic energy harvesting.

Ultranarrow nanochannels in a staggered two-dimensional polymer membrane enhance electric double-layer coverage for osmotic energy harvesting.

Journal: Nature communications
Published: November 28, 2025
Showing 1-12 of 88

Last Updated: 09/26/2026