Frederick Stein

5PUBLICATIONS
23CO-AUTHORS
Computational chemistryStatistical mechanics in chemistryRadiation and matterColloid and surface chemistryTheoretical quantum chemistry
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Publications (5)

|Jan 15, 2026
The CP2K Program Package Made Simple.

Marcella Iannuzzi, Jan Wilhelm, Frederick Stein

|Dec 09, 2025
Mixed Gaussian and plane wave basis set implementation of the random phase approximation and of σ-functionals within the program package CP2K.

Raviraj Mandalia, Egor Trushin, Frederick Stein

|Jan 12, 2024
Massively parallel implementation of gradients within the random phase approximation: Application to the polymorphs of benzene.

Frederick Stein, Jürg Hutter

|Oct 02, 2023
Mechanistic insight on water dissociation on pristine low-index TiO<sub>2</sub> surfaces from machine learning molecular dynamics simulations.

Zezhu Zeng, Felix Wodaczek, Keyang Liu

|Nov 11, 2020
Double-Hybrid DFT Functionals for the Condensed Phase: Gaussian and Plane Waves Implementation and Evaluation.

Frederick Stein, Jürg Hutter, Vladimir V Rybkin

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Frequent Collaborators

2 joint publications

Jürg Hutter

2 joint publications

Vladimir V Rybkin

2 joint publications

Thomas D Kühne

1 joint publications

Zezhu Zeng