Sergei Tretiak

机构：Los Alamos National Laboratory, Center for Theoretical Physics, Center for Integrated Nanotechnologies · ORCID：0000-0001-5547-3647

发表论文 749 篇 · 总被引 37207 次 · h-index 89

代表论文

• PYSEQM 2.0: Accelerated Semiempirical Excited-State Calculations on Graphical Processing Units (2025 · Journal of Chemical Theory and Computation · 被引 6)
• SA-GAT-SR: self-adaptable graph attention networks with symbolic regression for high-fidelity material property prediction (2025 · npj Computational Materials · 被引 3)
• Deconstructing Chirality: Probing Local and Nonlocal Effects in Azobenzene Derivatives with X-ray Circular Dichroism (2025 · The Journal of Physical Chemistry Letters · 被引 2)
• Reactive Chemistryat the Unrestricted Coupled ClusterLevel: High-Throughput Calculations for Training Machine LearningPotentials (2026 · Journal of Chemical Theory and Computation · 被引 1)
• Deep generative learning of magnetic frustration in artificial spin ice from magnetic force microscopy images (2026 · npj Computational Materials · 被引 1)
• ALF: Open-SourceActive Learning Framework for AtomisticModeling (2026 · Journal of Chemical Theory and Computation)