W1650728208

• Mechanistic insights into the dry oxidation of amorphous silicon nitride: a DFT study

  2025 Journal of Materials Chemistry C article Materials Science Advanced ceramic materials synthesis Open access

  2

  citations
• Redox chemistry meets semiconductor defect physics

  2025 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  2

  citations
• Atomate2: modular workflows for materials science

  2025 Digital Discovery article Materials Science Machine Learning in Materials Science Open access

  43

  citations
• Orbital-based bonding analysis in solids

  2025 Chemical Science article Physics and Astronomy Advanced Chemical Physics Studies Open access

  28

  citations
• Chemical Concepts in Solids

  2024 other Chemistry Inorganic Chemistry and Materials Open access

  1

  citations
• Chemical bonding in phase-change chalcogenides

  2024 Journal of Physics Condensed Matter article Materials Science Phase-change materials and chalcogenides Open access

  27

  citations
• Effect of Anchoring Dynamics on Proton‐Coupled Electron Transfer in the Ru(bda) Coordination Oligomer on a Graphitic Surface

  2024 ChemPlusChem article Energy Electrocatalysts for Energy Conversion Open access

  1

  citations
• Chemical bonding with plane waves

  2022 Elsevier eBooks book-chapter Physics and Astronomy Advanced Chemical Physics Studies

  9

  citations
• Automated Bonding Analysis with Crystal Orbital Hamilton Populations

  2022 ChemPlusChem article Materials Science Machine Learning in Materials Science Open access

  61

  citations
• Multi-center decomposition of molecular densities: A mathematical perspective

  2022 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  11

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

  2022 Chemistry of Materials article Engineering Advancements in Battery Materials

  19

  citations
• CAT-COSMO-CAMPD: Integrated in silico design of catalysts and processes based on quantum chemistry

  2021 Computers & Chemical Engineering article Environmental Science Chemistry and Chemical Engineering Open access

  11

  citations
• Crystal Orbital Bond Index: Covalent Bond Orders in Solids

  2021 The Journal of Physical Chemistry C article Physics and Astronomy Advanced Chemical Physics Studies Open access

  392

  citations
• LOBSTER : Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theory

  2020 Journal of Computational Chemistry article Physics and Astronomy Advanced Chemical Physics Studies Open access

  1,585

  citations
• The DIRAC code for relativistic molecular calculations

  2020 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  368

  citations
• On the connection between probability density analysis, QTAIM, and VB theory

  2020 Physical Chemistry Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies

  30

  citations

16 results