DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

• Exploring Conformational Transitions of Adenine RNA Dimer via Machine Learning Potentials

  2026 Journal of Chemical Theory and Computation article Biochemistry, Genetics and Molecular Biology RNA and protein synthesis mechanisms Open access

  0

  citations
• Towards the design of artificial sensing materials via quantum-informed explainable AI

  2026 Journal of Cheminformatics article Materials Science Machine Learning in Materials Science Open access

  2

  citations
• Exploring Conformational Transitions of RNA Dimers via Machine Learning Potentials

  2026 bioRxiv (Cold Spring Harbor Laboratory) preprint Biochemistry, Genetics and Molecular Biology RNA and protein synthesis mechanisms Open access

  0

  citations
• Advancing density functional tight-binding method for large organic molecules through equivariant neural networks

  2026 Physical Chemistry Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  9

  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
• 33 Unresolved Questions in Nanoscience and Nanotechnology

  2025 ACS Nano article Engineering Nanotechnology research and applications Open access

  57

  citations
• Overview on Building Blocks and Applications of Efficient and Robust Extended Tight Binding

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

  24

  citations
• Charge carrier mobilities in γ-graphynes: a computational approach

  2025 Nanoscale article Materials Science Graphene research and applications Open access

  5

  citations
• Novel Mn[N(CN)2]2 Anode with Cationic and Anionic Redox Chemistry for Li‐Ion Batteries

  2024 Advanced Functional Materials article Engineering Advancements in Battery Materials

  3

  citations
• Establishing Li-acetylide (Li2C2) as functional element in solid-electrolyte interphases in lithium-ion batteries

  2024 Journal of Power Sources Advances article Engineering Advancements in Battery Materials Open access

  4

  citations
• Revisiting the Storage Capacity Limit of Graphite Battery Anodes: Spontaneous Lithium Overintercalation at Ambient Pressure

  2023 PRX Energy article Engineering Advancements in Battery Materials Open access

  13

  citations
• Accessing Structural, Electronic, Transport and Mesoscale Properties of Li-GICs via a Complete DFTB Model with Machine-Learned Repulsion Potential

  2021 Materials article Engineering Advancements in Battery Materials Open access

  11

  citations

12 results