Atoms in Molecules — a Quantum Theory

• An Automated Intermolecular Reaction Discovery Approach Relying on Heuristic Atom-Partitioned Frontier Orbital Features

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

  4

  citations
• Probing the Isolobal Relation between Cp′′′NiP3 and White Phosphorus by Experimental Charge Density Analysis

  2024 Chemistry - A European Journal article Chemistry Synthesis and characterization of novel inorganic/organometallic compounds Open access

  7

  citations
• Chemical bonding with plane waves

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

  9

  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
• The Orbital Origins of Chemical Bonding in Ge−Sb−Te Phase‐Change Materials**

  2022 Angewandte Chemie International Edition article Materials Science Phase-change materials and chalcogenides Open access

  66

  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
• Orbitale als Ausgangspunkt der Chemischen Bindung in Ge−Sb−Te‐Phasenwechselmaterialien**

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

  1

  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
• How to Identify Lone Pairs, Van der Waals Gaps, and Metavalent Bonding Using Charge and Pair Density Methods: From Elemental Chalcogens to Lead Chalcogenides and Phase‐Change Materials

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

  42

  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
• N-doped graphite encapsulated metal nanoparticles catalyst for removal of Bisphenol A via activation of peroxymonosulfate: A singlet oxygen-dominated oxidation process

  2021 Chemical Engineering Journal article Environmental Science Advanced oxidation water treatment cited by 2 patents

  186

  citations
• Degradation of bisphenol A by peroxymonosulfate activated with oxygen vacancy modified nano-NiO-ZnO composite oxides: A typical surface-bound radical system

  2020 Chemical Engineering Journal article Environmental Science Advanced oxidation water treatment

  195

  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
• LOBSTER: Local Orbital Projections, Atomic Charges, and Chemical Bonding Analysis from Projector-Augmented-Wave-Based DFT

  2020 ChemRxiv preprint Physics and Astronomy Advanced Chemical Physics Studies Open access

  2

  citations
• LOBSTER: Local Orbital Projections, Atomic Charges, and Chemical Bonding Analysis from Projector-Augmented-Wave-Based DFT

  2020 ChemRxiv preprint Physics and Astronomy Advanced Chemical Physics Studies Open access

  2

  citations

17 results