Office of Advanced Scientific Computing Research

Recent papers from Office of Advanced Scientific Computing Research

1. Context-Mediated Domain Adaptation in Multi-Agent Sensemaking Systems EICS003Proceedings of the ACM on Human-Computer Interaction · 2026
2. Bayesian Modeling of Polarizable Water: Lessons for Force Field DevelopmentJournal of Chemical Theory and Computation · 2026
3. Low-Lying Excited States of Linear All- Trans Polyenes: Insights from Analytic Gradient and Nonadiabatic Coupling Calculations Based on Multireference Configuration InteractionJournal of Chemical Theory and Computation · 2026
4. The sensitivity and behaviour of the curvature in the échelle diagram of red-giant starsAstronomy and Astrophysics · 2026
5. An Effective Screening Method of CO ₂ Adsorption and Selectivity for Metal–Organic Frameworks by Machine Learning and High-Throughput ComputationThe Journal of Physical Chemistry C · 2026
6. Tuning Heptazine-Based g-C ₃ N ₄ Structures for Photocatalysis by Enhancing Chemical Stability and Electron–Hole Pair Separation: A Computational StudyACS Omega · 2026
7. Nitrile RC≡N Triple Bond Cleavage by a Dicopper Nitrite Complex with N ₂ Elimination and Formation of RCO ₂ – Carboxylate LigandsJournal of the American Chemical Society · 2026
8. From radiation dose to cellular dynamics: A discrete model for simulating cancer therapyPhysical review. E · 2025
9. COLUMBUS─An Efficient and General Program Package for Ground and Excited State Computations Including Spin–Orbit Couplings and DynamicsThe Journal of Physical Chemistry A · 2025
10. Exploring Peptide Bond Formation Using Transition State Search and Wave Packet DynamicsThe Journal of Physical Chemistry Letters · 2025
11. Quantifying heat exposure and its related mortality in Rio de Janeiro City: evidence to support Rio’s recent heat protocol2025
12. Double crossed? Structural and computational studies of an unusual crosslinked heme in Methylococcus capsulatus cytochrome P4602024
13. Risk assessment and real-world outcomes in chronic thromboembolic pulmonary hypertension: insights from a UK pulmonary hypertension referral serviceBMJ Open · 2024
14. Minimum-rank positive semidefinite matrix completion with chordal patterns and applications to semidefinite relaxationsApplied Set-Valued Analysis and Optimization · 2023
15. Large Eddy Simulation of Utility-Scale Wind Farm Sited over Complex Terrain2023
16. Quantitative chest CT combined with plasma cytokines predict outcomes in COVID-19 patients2021
17. Effectiveness of Mass Vaccination in Brazil against Severe COVID-19 Cases2021
18. A Simple and Efficient Stochastic Rounding Method for Training Neural Networks in Low Precision2021
19. The Effect of Different Dimensionality Reduction Techniques on Machine Learning Overfitting ProblemInternational Journal of Advanced Computer Science and Applications · 2021
20. The electronic structure of carbones revealed: insights from valence bond theoryPhysical Chemistry Chemical Physics · 2021