Ab Initio Thermochemistry of Solid‐State Materials

• Tellurides as Zintl phases—to be or not to be?

  2025 Japanese Journal of Applied Physics article Materials Science Advanced Thermoelectric Materials and Devices Open access

  1

  citations
• Ultralow Thermal Conductivity in Layered CuGe 2 Se 3

  2025 Angewandte Chemie International Edition article Materials Science Advanced Thermoelectric Materials and Devices

  5

  citations
• Tellurides as Zintl phases?

  2025 Journal of Physics Condensed Matter article Materials Science Crystal Structures and Properties Open access

  4

  citations
• Atomate2: modular workflows for materials science

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

  43

  citations
• Formation of 3D Cr 2 C through solid state reaction-mediated Al extraction within Cr 2 AlC/Cu thin films

  2025 Nanoscale article Materials Science MXene and MAX Phase Materials Open access

  6

  citations
• Exploring the Nature of Ag–Ag Interactions in Different Tellurides by Means of the Crystal Orbital Bond Index (COBI)

  2024 Inorganics article Materials Science Crystal Structures and Properties Open access

  4

  citations
• Metastable phase formation of (Mo,Cr) 2 AlB 2 MAB phase thin films revealed by theory and experiments

  2023 Materials Research Letters article Materials Science MXene and MAX Phase Materials Open access

  10

  citations
• Exploring the Interdependence between Electronically Unfavorable Situations and Pressure in a Chalcogenide Superconductor

  2023 Inorganics article Physics and Astronomy Physics of Superconductivity and Magnetism Open access

  2

  citations
• Examination of a Structural Preference in Quaternary Alkali-Metal (A) Rare-Earth (R) Copper Tellurides by Combining Experimental and Quantum-chemical Means

  2022 Inorganic Chemistry article Materials Science Advanced Thermoelectric Materials and Devices

  11

  citations
• Temperature-Resolved Anisotropic Displacement Parameters from Theory and Experiment: A Case Study

  2022 Crystals article Materials Science X-ray Diffraction in Crystallography 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

  2022 Chemistry of Materials article Engineering Advancements in Battery Materials

  19

  citations
• An ab initio investigation of the temperature-dependent energetic barriers towards CrAlB and (Mo,Cr)AlB formation in a metastable synthesis scenario

  2022 Nanoscale article Materials Science MXene and MAX Phase Materials Open access

  7

  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
• 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
• Can we trust the experiment? Anisotropic displacement parameters in 1-(halomethyl)-3-nitrobenzene (halogen = Cl or Br)

  2020 Acta Crystallographica Section C Structural Chemistry article Chemistry Crystal structures of chemical compounds Open access

  3

  citations

17 results