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  1. No Access

    Chapter and Conference Paper

    General Linear-Expansion Shooting Techniques Based on Minimization of Intra-Iteration Errors

    Preceded by our previous papers on linear-expansion shooting  (LIST) [Y. A. Wang, C. Y. Yam, Y. K. Chen, and G. H. Chen, J. Chem. Phys. 134, 241103 (2011); Y. K. Chen and Y. A. Wang, J. Chem. Theory Comput. 7, 3...

    Miguel Angel Garcia-Chavez, Alexei Yakovlev… in Advances in Methods and Applications of Qu… (2024)

  2. No Access

    Chapter and Conference Paper

    Effective Bond-Strength Indicators

    To save time and computer resources, we made an attempt to design reasonable yet simple s to identify weak chemical bonds, instead of performing numerous, tedious calculations of individual bond dissociation ...

    Gui-**ang Wang, Yuzhe Stan Chen, Ya-Kun Chen… in Concepts, Methods and Applications of Quan… (2018)

  3. No Access

    Chapter and Conference Paper

    Population Analyses Based on Ionic Partition of Overlap Distributions

    Borrowing ideas from Hess’s law in thermodynamics and the holographic electron density theorem, we have proposed two novel population analyses based on ionic partition of overlap distributions (IPOD). The IPOD...

    Ya Kun Chen, Yan Alexander Wang in Quantum Systems in Physics, Chemistry, and Biology (2017)

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    Chapter

    Electronic Properties and Reactivities of Perfect, Defected, and Doped Single-Walled Carbon Nanotubes

    After we thoroughly surveyed first-principles theoretical methods commonly employed in the studies of carbon nanotubes, we highlighted the performance of such ab inito methods on the electronic properties and rea...

    Wei Quan Tian, Lei Vincent Liu, Ya Kun Chen… in Trends in Computational Nanomechanics (2010)