March 05, 2022 article Open access Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms Parallel Computing DOI: 10.1016/j.parco.2022.102920 Full text (OA) OpenAlex Authors 0 Author list not loaded yet. Cited by 6 stored of 60 Search Sort Most cited Newest Oldest Patent citations Title Any typearticle review book-chapter conference-paper preprint dissertation book dataset other Any fieldAgricultural and Biological Sciences Arts and Humanities Biochemistry, Genetics and Molecular Biology Business, Management and Accounting Chemical Engineering Chemistry Computer Science Decision Sciences Dentistry Earth and Planetary Sciences Economics, Econometrics and Finance Energy Engineering Environmental Science Health Professions Immunology and Microbiology Materials Science Mathematics Medicine Neuroscience Nursing Pharmacology, Toxicology and Pharmaceutics Physics and Astronomy Psychology Social Sciences Veterinary Open access Acceleration of Semiempirical Electronic Structure Theory Calculations on Consumer-Grade GPUs Using Mixed-Precision Density Matrix Purification 2025 Journal of Chemical Theory and Computation article Physics and Astronomy Advanced Chemical Physics Studies Open access 3 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 How exascale computing can shape drug design: A perspective from multiscale QM/MM molecular dynamics simulations and machine learning-aided enhanced sampling algorithms 2024 Current Opinion in Structural Biology review Computer Science Computational Drug Discovery Methods Open access 20 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 Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations 2023 Journal of Chemical Information and Modeling article Physics and Astronomy Advanced Chemical Physics Studies Open access 58 citations Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations 2023 ChemRxiv preprint Physics and Astronomy Advanced Chemical Physics Studies Open access 1 citations 6 results References 0