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Authorship

Authors

QSym² (pronounced q-sym-squared) has been developed and maintained by Dr Bang C. Huynh at the University of Nottingham, UK since July 2022 with scientific support from Prof. Andrew M. Wibowo-Teale and Dr Meilani Wibowo-Teale and financial support from the ERC grant under the topDFT project.

The logo for QSym², which is a stylised stellated octahedron, was designed with artistic support from Mr Thinh Nguyen.

Publications

The core functionalities of QSym² are described and illustrated in the following article:

  • Huynh, B. C., Wibowo-Teale, M. & Wibowo-Teale, A. M. QSym²: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure. J. Chem. Theory Comput. 20, 114–133. doi:10.1021/acs.jctc.3c01118 (2024).

Research work utilising QSym² for symmetry analysis can be found in the following select publications:

  • Wibowo-Teale, M.\(^{\dagger}\), Huynh, B. C.\(^{\dagger}\), Wibowo-Teale, A. M., De Proft, F. & Geerlings, P. Symmetry and reactivity of π-systems in electric and magnetic fields: a perspective from conceptual DFT. arXiv:2402.15595 (2024). Submitted.
  • Wibowo, M.\(^{\dagger}\), Huynh, B. C.\(^{\dagger}\), Cheng, C. Y., Irons, T. J. P. & Teale, A. M. Understanding Ground and Excited-State Molecular Structure in Strong Magnetic Fields Using the Maximum Overlap Method. Mol. Phys. 121, e2152748. doi:10.1080/00268976.2022.2152748 (2023).
  • Wibowo-Teale, M., Ennifer, B. J. & Wibowo-Teale, A. M. Real-time time-dependent self-consistent field methods with dynamic magnetic fields. J. Chem. Phys. 159, 104102. doi:10.1063/5.0160317 (2023).

\(^{\dagger}\) Contributed equally.