Ab initio molecular dynamics for liquid metals

• Improving Molecule-Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO2 Hydrogenation

  2023 ChemRxiv preprint Physics and Astronomy Advanced Chemical Physics Studies Open access

  1

  citations
• First-principles Phonon Calculations with Phonopy and Phono3py

  2022 Journal of the Physical Society of Japan article Physics and Astronomy Advanced Chemical Physics Studies Open access cited by 1 patent

  1,840

  citations
• Large Distortion of Fused Aromatics on Dielectric Interlayers Quantified by Photoemission Orbital Tomography

  2022 ACS Nano article Materials Science Electron and X-Ray Spectroscopy Techniques Open access

  8

  citations
• Instability of the Li7SiPS8 Solid Electrolyte at the Lithium Metal Anode and Interphase Formation

  2022 Chemistry of Materials article Engineering Advanced Battery Materials and Technologies

  31

  citations
• First-Principles Plane-Wave-Based Exploration of Cathode and Anode Materials for Li and Na-ion Batteries involving Complex Nitrogen-based Anions

  2021 preprint Engineering Advancements in Battery Materials Open access

  0

  citations
• First-Principles Plane-Wave-Based Exploration of Cathode and Anode Materials for Li and Na-ion Batteries involving Complex Nitrogen-based Anions

  2021 ChemRxiv preprint Engineering Advancements in Battery Materials Open access

  0

  citations
• Realization of nearly dispersionless bands with strong orbital anisotropy from destructive interference in twisted bilayer MoS2.

  2021 PubMed article Materials Science 2D Materials and Applications Open access

  114

  citations
• Engineering Three-Dimensional Moiré Flat Bands

  2021 Nano Letters article Materials Science 2D Materials and Applications Open access

  17

  citations
• First-Principles Plane-Wave-Based Exploration of Cathode and Anode Materials for Li and Na-ion Batteries

  2021 preprint Engineering Advancements in Battery Materials Open access

  0

  citations
• RETRACTED: First-Principles Plane-Wave-Based Exploration of Cathode and Anode Materials for Li and Na-ion Batteries

  2021 ChemRxiv preprint Engineering Advancements in Battery Materials Open access

  0

  citations
• A simple method to calculate solution-phase free energies of charged species in computational electrocatalysis

  2021 Journal of Physics Condensed Matter article Energy Electrocatalysts for Energy Conversion Open access

  16

  citations
• Realization of nearly dispersionless bands with strong orbital anisotropy from destructive interference in twisted bilayer MoS2

  2020 Research Square preprint Materials Science 2D Materials and Applications Open access

  27

  citations
• Halide perovskites: third generation photovoltaic materials empowered by metavalent bonding

  2020 Research Square preprint Engineering Perovskite Materials and Applications Open access

  5

  citations
• Effect of target peak power density on the phase formation, microstructure evolution, and mechanical properties of Cr2AlC MAX-phase coatings

  2020 Journal of the European Ceramic Society article Materials Science MXene and MAX Phase Materials

  23

  citations
• One-dimensional flat bands in twisted bilayer germanium selenide

  2020 RWTH Publications (RWTH Aachen) article Materials Science 2D Materials and Applications Open access

  41

  citations

15 results