Real-Space Methods for Ab Initio Modeling of Surfaces and Interfaces Under External Potential Bias Publications Journal of Chemical Theory and Computation
Reaction Coordinates Are Optimal Channels of Energy Flow Publications Annual Review of Physical Chemistry
RatXcan: A Framework for Cross-Species Integration of Genome-Wide Association and Gene Expression Data Publications PLOS Genetics
Quantum Electrodynamics Coupled-Cluster at Scale: High-Performance Implementation for Complex Systems Publications Journal of Chemical Theory and Computation
PvaPy Streaming Framework for Real-Time Data Processing Publications Journal of Synchrotron Radiation
Preserving CUDA Syntax for SYCL Portability: A Thin C++ Abstraction without Kernel Migration Publications SC Workshops '25: Proceedings of the SC '25 Workshops of the International Conference for High Performance Computing, Networking, Storage and Analysis
Prediction of Carbon Nanostructure Mechanical Properties and the Role of Defects using Machine Learning Publications Proceedings of the National Academy of Sciences
Predicting the Excited-State Properties of Crystalline Organic Semiconductors Using GW+BSE and Machine Learning Publications Digital Discovery
Effect of the Collisional Flavor Instability on Core-Collapse Supernova Models Publications Physical Review D