CAB-MPI: exploring interprocess work-stealing towards balanced MPI communication Publications SC '20: Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis
First-Principles Calculation of Electroweak Box Diagrams from Lattice QCD Publications Physical Review Letters
Electrically sensing Hachimoji DNA nucleotides through a hybrid graphene/h-BN nanopore Publications Nanoscale
A machine learning workflow for molecular analysis: application to melting points Publications Machine Learning: Science and Technology
DFT Accurate Interatomic Potential for Molten NaCl from Machine Learning Publications The Journal of Physical Chemistry C
Machine-learned interatomic potentials by active learning: amorphous and liquid hafnium dioxide Publications Computational Materials
Organic-to-inorganic structural chirality transfer in a 2D hybrid perovskite and impact on Rashba-Dresselhaus spin-orbit coupling Publications Nature Communications
The CECAM electronic structure library and the modular software development paradigm featured Publications Journal of Chemical Physics
Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids—A case study in diamond Publications Journal of Chemical Physics
Systematically Scrutinizing the Impact of Substitution Sites on Thermostability and Detergent Tolerance for Bacillus subtilis Lipase A Publications Journal of Chemical Information and Modeling