Pseudo-fragment approach for extended systems derived from linear-scaling DFT Publications Journal of Physics: Condensed Matter
The Future of Distributed Computing Systems in ATLAS: Boldly Venturing Beyond Grids Publications EPJ Web of Conferences
Throughput Analytics of Data Transfer Infrastructures Publications International Conference on Testbeds and Research Infrastructures
Harvester : An Edge Service Harvesting Heterogeneous Resources for ATLAS Publications EPJ Web of Conferences
Machine Learning a Bond Order Potential Model to Study Thermal Transport in WSe2 Nanostructures Publications Nanoscale
Dynamics of Carbohydrate Strands in Water and Interactions with Clay Minerals: Influence of pH, Surface Chemistry, and Electrolytes† Publications Nanoscale
Impact Resistance of Nanocellulose Films with Bioinspired Bouligand Microstructures Publications Nanoscale Advances
Machine Learning Enabled Autonomous Microstructural Characterization in 3D Samples Publications Nature Communications
Multithreaded parallelization of the energy and analytic gradient in the fragment molecular orbital method Publications Quantum Chemistry