cp2k: atomistic simulations of condensed matter systems

• Direct Spectroscopic Evidence of an Atom-Transfer Mechanism during Copper Electrodeposition on Gold

  2026 ACS electrochemistry. article Engineering Electrodeposition and Electroless Coatings Open access

  0

  citations
• Atomistic Understanding of 2D Monatomic Phase‐Change Material for Non‐Volatile Optical Applications

  2026 Advanced Science article Materials Science Phase-change materials and chalcogenides Open access

  1

  citations
• Hydrodesulfurization of methanethiol over Co-promoted MoS2 model catalysts

  2024 Nature Communications article Engineering Catalysis and Hydrodesulfurization Studies Open access

  29

  citations
• Highly tunable β-relaxation enables the tailoring of crystallization in phase-change materials

  2022 Nature Communications article Materials Science Phase-change materials and chalcogenides Open access

  36

  citations
• Functionalized electrodes embedded in nanopores: read‐out enhancement?

  2022 Chemistry - An Asian Journal article Engineering Nanopore and Nanochannel Transport Studies Open access

  1

  citations
• In situ characterization of vacancy ordering in Ge-Sb-Te phase-change memory alloys

  2022 Fundamental Research article Materials Science Phase-change materials and chalcogenides Open access

  16

  citations
• V8SiB4 — A new ternary phase in the V–Si–B system

  2022 Intermetallics article Engineering Intermetallics and Advanced Alloy Properties

  7

  citations
• Investigating the Role of Surface Roughness and Defects on EC Breakdown, as a Precursor to SEI Formation in Hard Carbon Sodium‐Ion Battery Anodes

  2022 Small article Engineering Advancements in Battery Materials Open access

  23

  citations
• Unraveling Crystallization Mechanisms and Electronic Structure of Phase‐Change Materials by Large‐Scale Ab Initio Simulations

  2022 Advanced Materials article Materials Science Phase-change materials and chalcogenides Open access

  56

  citations
• Using Molecular Simulation to Guide Protein Engineering for Biocatalysis in Organic Solvents

  2021 Methods in molecular biology book-chapter Biochemistry, Genetics and Molecular Biology Enzyme Catalysis and Immobilization

  16

  citations
• Common workflows for computing material properties using different quantum engines

  2021 npj Computational Materials article Materials Science Machine Learning in Materials Science Open access

  40

  citations
• Unraveling the optical contrast in Sb2Te and AgInSbTe phase-change materials

  2021 Journal of Physics Photonics article Materials Science Phase-change materials and chalcogenides Open access

  15

  citations
• Change in Structure of Amorphous Sb–Te Phase‐Change Materials as a Function of Stoichiometry

  2021 physica status solidi (RRL) - Rapid Research Letters article Materials Science Phase-change materials and chalcogenides Open access

  22

  citations
• Ab initio molecular dynamics and materials design for embedded phase-change memory

  2021 npj Computational Materials article Materials Science Phase-change materials and chalcogenides Open access

  70

  citations
• Materials Screening for Disorder‐Controlled Chalcogenide Crystals for Phase‐Change Memory Applications

  2021 Advanced Materials article Materials Science Phase-change materials and chalcogenides Open access

  61

  citations
• Absence of Partial Amorphization in GeSbTe Chalcogenide Superlattices

  2020 physica status solidi (RRL) - Rapid Research Letters article Materials Science Phase-change materials and chalcogenides Open access

  4

  citations
• Bonding similarities and differences between Y–Sb–Te and Sc–Sb–Te phase-change memory materials

  2020 Journal of Materials Chemistry C article Materials Science Phase-change materials and chalcogenides Open access cited by 1 patent

  37

  citations

17 results