Míreanna comhchosúla

• Fast and Scalable GPU-Accelerated Quantum Chemistry for Periodic Systems with Gaussian Orbitals: Implementation and Hybrid Density Functional Theory Calculations
  de réir: Wang, Yuanheng, et al.
  Foilsithe / Cruthaithe: (2024)
• Prediction of Photodynamics of 200 nm Excited Cyclobutanone with Linear Response Electronic Structure and Ab Initio Multiple Spawning
  de réir: Hait, Diptarka, et al.
  Foilsithe / Cruthaithe: (2024)
• Locating Ab Initio Transition States via Approximate Geodesics on Machine Learned Potential Energy Surfaces
  de réir: Hait, Diptarka, et al.
  Foilsithe / Cruthaithe: (2025)
• Extending orbital-optimized density functional theory to L-edge XPS and beyond: Spin-orbit coupling via non-orthogonal quasi-degenerate perturbation theory
  de réir: Kang, Richard, et al.
  Foilsithe / Cruthaithe: (2025)
• Implementation of the multigrid Gaussian-Plane-Wave algorithm with GPU acceleration in PySCF
  de réir: Li, Rui, et al.
  Foilsithe / Cruthaithe: (2026)