Matthias Krack

Paul Scherrer Institute — Switzerland

Physics and Astronomy · Physical Sciences

29h-index15.2kcitations105works0.42yr avg
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Research Topics

Advanced Chemical Physics Studies(22), Spectroscopy and Quantum Chemical Studies(21), Radioactive element chemistry and processing(16), Nuclear Materials and Properties(16), Nuclear reactor physics and engineering(11)

Publications105 total

Protein-Driven Copper Redox Regulation: Uncovering the Role of Disulphide Bonds and Allosteric Modulation.
PubMed·2026
The CP2K Program Package Made Simple
The Journal of Physical Chemistry B·2026· 1 citedOpen Access
cp2k/cp2k: CP2K v2026.1
Zenodo (CERN European Organization for Nuclear Research)·2026Open Access
cp2k/cp2k: CP2K v2026.1
Zenodo (CERN European Organization for Nuclear Research)·2026Open Access
The CP2K Program Package Made Simple
University of Regensburg Publication Server (University of Regensburg)·2026Open Access
Protein-Driven Copper Redox Regulation: Uncovering the Role of Disulphide Bonds and Allosteric Modulation
2025Open Access
The CP2K Program Package Made Simple
arXiv (Cornell University)·2025Open Access
Local Crystal Structure of Ni<sup>2+</sup>- and Zn<sup>2+</sup>-Doped Saponite Determined by EXAFS Spectroscopy and Ab Initio MD Modeling
The Journal of Physical Chemistry C·2025· 1 cited
Incorporation Mechanism of Tc(IV) in Magnetite Revealed by EXAFS Measurements and Ab Initio Simulations
The Journal of Physical Chemistry C·2025· 1 citedOpen Access
Insights in magnetite-radionuclide interactions: Combining theoretical and experimental techniques
2025
Computational Study on the Octahedral Surfaces of Magnetite Nanoparticles and Their Solvent Interaction
Environmental Science & Technology·2024· 2 cited
Ab initio modelling of magnetite surfaces for radionuclide retention
2024Open Access
Molecular scale understanding of Ni<sup>2+</sup> and Zn<sup>2+</sup> adsorption on swelling clay minerals
2024Open Access
Stability and Speciation of Hydrated Magnetite {111} Surfaces from Ab Initio Simulations with Relevance for Geochemical Redox Processes
Environmental Science & Technology·2023· 9 cited
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Nature Reviews Physics·2023· 64 citedOpen Access
Cobalt-free layered perovskites RBaCuFeO<sub>5+<i>δ</i></sub> (R = 4f lanthanide) as electrocatalysts for the oxygen evolution reaction
EES Catalysis·2023· 11 citedOpen Access
Unraveling the interlayer and intralayer coupling in two-dimensional layered MoS$_2$ by X-ray absorption spectroscopy and ab initio molecular dynamics simulations
arXiv (Cornell University)·2023· 1 citedOpen Access
Unraveling the interlayer and intralayer coupling in two-dimensional layered MoS <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si13.svg" display="inline" id="d1e653"> <mml:msub> <mml:mrow/> <mml:mrow> <mml:mn>2</mml:mn> </mml:mrow> </mml:msub> </mml:math> by X-ray absorption spectroscopy and ab initio molecular dynamics simulations
Materials Today Communications·2023· 5 citedOpen Access
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
arXiv (Cornell University)·2023· 5 citedOpen Access
Surface propensity of atmospheric iodine oxides: AIMD and LJ-XPS investigation
2023· 1 citedOpen Access
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Frequent Co-authors

Michele Parrinello(21), Thomas D. Kühne(11), Fawzi Mohamed(9), Marco Bernasconi(8), Joost VandeVondele(7), Jürg Hutter(7), S. Caravati(6), Christopher J. Mundy(5), I‐Feng W. Kuo(4), Matthew J. McGrath(4), J. Ilja Siepmann(4), Michiel Sprik(3), Wen‐Jin Yin(3), Limin Liu(3), C. Valot(3), Raoul Ngayam-Happy(3), Dmitry Bocharov(3), Alexei Kuzmin(3), Annamária Kéri(3), Rainer Dähn(3)