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Creators/Authors contains: "Wang, Zhenling"

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  1. ; ; ; (, Chemical Physics Letters)
    Energy decomposition analysis (EDA) has become an important tool to relate electronic structure calculations to physically meaningful contributions. The second generation of the absolutely localized molecular orbitals (ALMO)-EDA accounts for polarization with a well- defined basis set limit using truncated virtual orbitals, namely fragment electric-field response functions (FERF). In this work, we introduce a hessian-free uncoupled FERF (uFERF) al- ternative that has very similar accuracy and is 8-10 times faster to evaluate. Furthermore, we investigate the use of monopole uFERFs (response to scaled nuclear charges) for inter-molecular interactions and establish their role in strong ion-neutral interactions. 
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    Free, publicly-accessible full text available March 1, 2026
  2. ; ; ; ; ; ; ; (, Journal of Chemical Theory and Computation)
    Free, publicly-accessible full text available February 11, 2026
  3. ; ; (, Journal of Chemical Theory and Computation)
    Full Text Available