Documenti analoghi

• Fast and Scalable GPU-Accelerated Quantum Chemistry for Periodic Systems with Gaussian Orbitals: Implementation and Hybrid Density Functional Theory Calculations
  di: Wang, Yuanheng, et al.
  Pubblicazione: (2024)
• Locating Ab Initio Transition States via Approximate Geodesics on Machine Learned Potential Energy Surfaces
  di: Hait, Diptarka, et al.
  Pubblicazione: (2025)
• Extending GPU-Accelerated Gaussian Integrals in the TeraChem Software Package to f Type Orbitals: Implementation and Applications
  di: Wang, Yuanheng, et al.
  Pubblicazione: (2024)
• The Photochemistry of Rydberg Excited Cyclobutanone: Photoinduced Processes and Ground State Dynamics
  di: Eng, Julien, et al.
  Pubblicazione: (2024)
• Extending orbital-optimized density functional theory to L-edge XPS and beyond: Spin-orbit coupling via non-orthogonal quasi-degenerate perturbation theory
  di: Kang, Richard, et al.
  Pubblicazione: (2025)