Publications

My publications.

2025

  1. Relativistic Two-Electron Contributions within Exact Two-Component Theory
    Xubo Wang, Chaoqun Zhang, Junzi Liu, and 1 more author
    arXiv preprint arXiv:2504.19479, 2025

2024

  1. Cholesky Decomposition-Based Implementation of Relativistic Two-Component Coupled-Cluster Methods for Medium-Sized Molecules
    Chaoqun Zhang, Filippo Lipparini, Stella Stopkowicz, and 2 more authors
    Journal of Chemical Theory and Computation, 2024
  2. Relativistic Exact Two-Component Coupled-Cluster Study of Molecular Sensitivity Factors for Nuclear Schiff Moments
    Tianxiang Chen, Chaoqun Zhang, Lan Cheng, and 8 more authors
    The Journal of Physical Chemistry A, 2024
  3. A new computational framework for spinor-based relativistic exact two-component calculations using contracted basis functions
    Chaoqun Zhang, Kirk A Peterson, Kenneth G Dyall, and 1 more author
    The Journal of Chemical Physics, 2024
  4. Elucidating Anomalous Intensity Ratios in Chlorine L-Edge X-ray Absorption Spectroscopy: Multiplet Effects and Core Rydberg Transitions
    Zhe Lin, Junzi Liu, Chaoqun Zhang, and 2 more authors
    The Journal of Physical Chemistry A, 2024
  5. DEVELOPMENTS OF RELATIVISTIC ELECTRONIC STRUCTURE METHODS FOR MOLECULAR APPLICATIONS
    Chaoqun Zhang
    Johns Hopkins University, 2024
  6. Quasi-Diabatization Based on Minimizing Derivative Couplings in a Limited Configuration Space: Elimination of Boundary Condition Dependence
    Zhaoyong Li, Chaoqun Zhang, Yifan Shen, and 1 more author
    The Journal of Physical Chemistry Letters, 2024
  7. Frozen Natural Spinors for Cholesky Decomposition-Based Two-Component Relativistic Coupled Cluster Method
    Somesh Chamoli, Xubo Wang, Chaoqun Zhang, and 2 more authors
    Journal of Chemical Theory and Computation, 2024

2023

  1. Optical Trapping of a Polyatomic Molecule in an ℓ-Type Parity Doublet State
    Christian Hallas, Nathaniel B Vilas, Loı̈c Anderegg, and 5 more authors
    Physical Review Letters, 2023
  2. Blackbody thermalization and vibrational lifetimes of trapped polyatomic molecules
    Nathaniel B Vilas, Christian Hallas, Loı̈c Anderegg, and 5 more authors
    Physical Review A, 2023
  3. Comparison of state-interaction and spinor-representation calculations of spin-orbit coupling within exact two-component coupled-cluster theories
    Zhe Lin, Chaoqun Zhang, and Lan Cheng
    Molecular Physics, 2023
  4. Relativistic coupled-cluster calculations of RaOH pertinent to spectroscopic detection and laser cooling
    Chaoqun Zhang, Phelan Yu, Chandler J Conn, and 2 more authors
    Physical Chemistry Chemical Physics, 2023
  5. Analytic gradients for relativistic exact-two-component equation-of-motion coupled-cluster singles and doubles method
    Chaoqun Zhang, Xuechen Zheng, Junzi Liu, and 2 more authors
    The Journal of Chemical Physics, 2023
  6. Intensity-borrowing mechanisms pertinent to laser cooling of linear polyatomic molecules
    Chaoqun Zhang, Nicholas R Hutzler, and Lan Cheng
    Journal of Chemical Theory and Computation, 2023

2022

  1. Inner-shell excitation in the YbF molecule and its impact on laser cooling
    Chi Zhang, Chaoqun Zhang, Lan Cheng, and 2 more authors
    Journal of Molecular Spectroscopy, 2022
  2. Benchmark relativistic delta-coupled-cluster calculations of K-edge core-ionization energies of third-row elements
    Xuechen Zheng, Chaoqun Zhang, Zheqi Jin, and 2 more authors
    Physical Chemistry Chemical Physics, 2022
  3. Vibronic branching ratios for nearly closed rapid photon cycling of SrOH
    Zack Lasner, Annika Lunstad, Chaoqun Zhang, and 2 more authors
    Physical Review A, 2022
  4. Atomic Mean-Field Approach within Exact Two-Component Theory Based on the Dirac–Coulomb–Breit Hamiltonian
    Chaoqun Zhang and Lan Cheng
    The Journal of Physical Chemistry A, 2022
  5. Geometry optimizations with spinor-based relativistic coupled-cluster theory
    Xuechen Zheng, Chaoqun Zhang, Junzi Liu, and 1 more author
    The Journal of Chemical Physics, 2022
  6. Route to chemical accuracy for computational uranium thermochemistry
    Chaoqun Zhang and Lan Cheng
    Journal of Chemical Theory and Computation, 2022

2021

  1. Accurate prediction and measurement of vibronic branching ratios for laser cooling linear polyatomic molecules
    Chaoqun Zhang, Benjamin L Augenbraun, Zack D Lasner, and 3 more authors
    The Journal of Chemical Physics, 2021
  2. Analytic evaluation of energy first derivatives for spin–orbit coupled-cluster singles and doubles augmented with noniterative triples method: General formulation and an implementation for first-order properties
    Junzi Liu, Xuechen Zheng, Ayush Asthana, and 2 more authors
    The Journal of Chemical Physics, 2021
  3. Multiphoton Control of 6\pi Photocyclization via State-Dependent Reactant–Product Correlations
    Ryan P Brady, Chaoqun Zhang, Justin R DeFrancisco, and 3 more authors
    The Journal of Physical Chemistry Letters, 2021
  4. Calculations of time-reversal-symmetry-violation sensitivity parameters based on analytic relativistic coupled-cluster gradient theory
    Chaoqun Zhang, Xuechen Zheng, and Lan Cheng
    Physical Review A, 2021

2020

  1. Branching Ratios, Radiative Lifetimes, and Transition Dipole Moments for YbOH
    Ephriem Tadesse Mengesha, Anh T Le, Timothy C Steimle, and 5 more authors
    The Journal of Physical Chemistry A, 2020
  2. Performance of an atomic mean-field spin–orbit approach within exact two-component theory for perturbative treatment of spin–orbit coupling
    Chaoqun Zhang and Lan Cheng
    Molecular Physics, 2020
  3. Mapping the Electronic Structure of the Uranium (VI) Dinitride Molecule, UN2
    Gaoxiang Liu, Chaoqun Zhang, Sandra M Ciborowski, and 3 more authors
    The Journal of Physical Chemistry A, 2020
  4. Towards accurate prediction for laser-coolable molecules: relativistic coupled-cluster calculations for yttrium monoxide and prospects for improving its laser cooling efficiencies
    Chaoqun Zhang, Hannah Korslund, Yewei Wu, and 2 more authors
    Physical Chemistry Chemical Physics, 2020