A5091022121- Various Chemistry Research Topics
- Protein Structure and Dynamics
- Advanced Chemical Physics Studies
- Machine Learning in Materials Science
- Computational Drug Discovery Methods
- Atomic and Molecular Physics
- X-ray Spectroscopy and Fluorescence Analysis
- Radioactive element chemistry and processing
- Lanthanide and Transition Metal Complexes
- thermodynamics and calorimetric analyses
- Cold Atom Physics and Bose-Einstein Condensates
- Magnetism in coordination complexes
- Enzyme Structure and Function
- Advanced NMR Techniques and Applications
- Quantum and electron transport phenomena
University of Washington
2022-2024
University of California, Irvine
2020-2021
The M4,5-edge high energy resolution X-ray absorption near-edge structure (HR-XANES) spectra of actinyls offer valuable insights into the electronic and bonding properties heavy-element complexes. To conduct a comprehensive spectral analysis, it is essential to employ computational methods that accurately account for relativistic effects electron correlation. In this work, we utilize variational multireference configurational interaction compute analyze M4-edge spectrum uranyl. By employing...
The frequency-independent Coulomb-Breit operator gives rise to the most accurate treatment of two-electron interaction in non-quantum-electrodynamics regime. Breit Coulomb gauge consists magnetic and contributions. high computational cost term limits application relativistic molecular calculations. In this work, we apply Pauli component integral-density matrix contraction scheme for with a maximum spin- separation scheme. We also present two different algorithms evaluating integrals. One is...
Variational treatment of the Dirac-Coulomb-Gaunt or Dirac-Coulomb-Breit two-electron interaction at Dirac-Hartree-Fock level is starting point high-accuracy four-component calculations atomic and molecular systems. In this work, we introduce, for first time, scalar Hamiltonians derived from operators based on spin separation in Pauli quaternion basis. While widely used spin-free Dirac-Coulomb Hamiltonian includes only direct Coulomb exchange terms that resemble nonrelativistic interactions,...
In photochemical processes, spin-orbit coupling plays a crucial role in determining the outcome of reaction. However, exact treatment Dirac-Coulomb-Breit two-electron operator required for rigorous inclusion is computationally prohibitive. To address this challenge, we present Dirac-Coulomb-Breit-parameterized screened-nuclear factor to approximate couplings effective one-electron Hamiltonian. We propose two schemes, universal and row-dependent parameterizations, further improve accuracy...
Many molecular simulation methods use force fields to help model and simulate molecules their behavior in various environments. Force are sets of functions parameters used calculate the potential energy a chemical system as function atomic coordinates. Despite widespread fields, inadequacies often thought contribute systematic errors simulations. Furthermore, different tend give varying results on same systems with settings. Here, we present pipeline for comparing geometries small molecule...
Many molecular simulation methods use force fields to help model and simulate molecules their behavior in various environments. Force are sets of functions parameters used calculate the potential energy a chemical system as function atomic coordinates. Despite widespread fields, inadequacies often thought contribute systematic errors simulations. Furthermore, different tend give varying results on same systems with settings. Here, we present pipeline for comparing geometries small molecule...