Unified Approach for Molecular Dynamics and Density-Functional Theory

• Grand Challenges and Opportunities in Stimulated Dynamic and Resonant Catalysis

  2026 ACS Catalysis article Physics and Astronomy Laser-Matter Interactions and Applications Open access

  7

  citations
• Towards sustainable exploration of chemical spaces with machine learning

  2026 Digital Discovery article Materials Science Machine Learning in Materials Science Open access

  0

  citations
• Atomate2: modular workflows for materials science

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

  43

  citations
• Conformational and Electronic Variations in 1,2‐ and 1,5a‐Cyclophellitols and their Impact on Retaining α‐Glucosidase Inhibition

  2024 Chemistry - A European Journal article Chemistry Carbohydrate Chemistry and Synthesis Open access

  4

  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
• β- l - Arabino furano-cyclitol Aziridines Are Covalent Broad-Spectrum Inhibitors and Activity-Based Probes for Retaining β- l -Arabinofuranosidases

  2023 ACS Chemical Biology article Chemistry Carbohydrate Chemistry and Synthesis Open access

  8

  citations
• PECVD and PEALD on polymer substrates (part II): Understanding and tuning of barrier and membrane properties of thin films

  2023 Plasma Processes and Polymers article Engineering Membrane Separation and Gas Transport Open access

  8

  citations
• A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part I: Force Field Development

  2022 ChemPhysChem article Physics and Astronomy Advanced Chemical Physics Studies Open access

  2

  citations
• Bounds on quantum adiabaticity in driven many-body systems from generalized orthogonality catastrophe and quantum speed limit

  2022 Physical Review Research article Physics and Astronomy Quantum many-body systems Open access

  4

  citations
• Photoinduced Ligand Exchange Dynamics of a Polypyridyl Ruthenium Complex in Aqueous Solution

  2021 The Journal of Physical Chemistry Letters article Chemistry Photochemistry and Electron Transfer Studies Open access

  14

  citations
• Non-Covalent Forces in Naphthazarin—Cooperativity or Competition in the Light of Theoretical Approaches

  2021 International Journal of Molecular Sciences article Chemistry Crystallography and molecular interactions Open access

  9

  citations
• Established and Emerging Computational Tools to Study Homogeneous Catalysis—From Quantum Mechanics to Machine Learning

  2020 Chem article Chemistry Organometallic Complex Synthesis and Catalysis Open access

  77

  citations
• Rational Design of Mechanism-Based Inhibitors and Activity-Based Probes for the Identification of Retaining α- l -Arabinofuranosidases

  2020 Journal of the American Chemical Society article Chemistry Carbohydrate Chemistry and Synthesis Open access

  50

  citations

13 results