Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach

• 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
• Analysis of the electrical double layer using electrochemical X-ray photoelectron spectroscopy

  2026 Electrochimica Acta article Materials Science Electron and X-Ray Spectroscopy Techniques Open access

  3

  citations
• A comprehensive model for the electric double layer of stepped platinum electrodes

  2026 Nature Chemistry article Energy Electrocatalysts for Energy Conversion Open access

  11

  citations
• Semi-empirical metadynamics simulations for chemical glycosylation reactions

  2025 The Journal of Chemical Physics article Chemistry Carbohydrate Chemistry and Synthesis 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
• Tuning the Permeation Properties of Poly(1‐trimethylsilyl‐1‐propyne) by Vapor Phase Infiltration Using Trimethylaluminum

  2024 Advanced Materials Interfaces article Engineering Membrane Separation and Gas Transport Open access

  3

  citations
• MiMiC: A high-performance framework for multiscale molecular dynamics simulations

  2024 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  12

  citations
• Hybrid approach predicts a lower binding energy for benzene on water ice

  2024 Monthly Notices of the Royal Astronomical Society article Physics and Astronomy Astrophysics and Star Formation Studies Open access

  2

  citations
• Catalytic Ring-Opening Polymerisation of Cyclic Ethylene Carbonate: Importance of Elementary Steps for Determining Polymer Properties Revealed via DFT-MTD Simulations Validated Using Kinetic Measurements

  2023 Polymers article Materials Science biodegradable polymer synthesis and properties Open access

  2

  citations
• Origin of Solvent Dependency of the Potential of Zero Charge

  2023 JACS Au article Chemistry Electrostatics and Colloid Interactions Open access

  19

  citations
• A DFT-metadynamics study disclosing key properties of ring-opening polymerization catalysts to produce polyethercarbonate polyols from cyclic ethylene carbonate as part of an emerging CCU technology

  2023 Physical Chemistry Chemical Physics article Chemical Engineering Carbon dioxide utilization in catalysis Open access

  5

  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
• Rational Tuning of the Reactivity of Three‐Membered Heterocycle Ring Openings via SN2 Reactions

  2022 Chemistry - A European Journal article Chemistry Chemical Reaction Mechanisms Open access

  16

  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
• Grassmann Extrapolation of Density Matrices for Born–Oppenheimer Molecular Dynamics

  2021 Journal of Chemical Theory and Computation article Physics and Astronomy Advanced Chemical Physics Studies Open access

  28

  citations
• Effects of Adsorbed OH on Pt(100)/Water Interfacial Structures and Potential

  2021 The Journal of Physical Chemistry C article Energy Electrocatalysts for Energy Conversion Open access

  26

  citations
• Quantum Chemistry Treatment of Silicon-Hydrogen Bond Rupture by Nonequilibrium Carriers in Semiconductor Devices

  2021 Physical Review Applied article Engineering Semiconductor materials and devices

  11

  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

20 results