Software

    • Mandelbrotx: plots interesting Mandelbrot-like sets. These codes make pretty nice pictures. Click here for the software and some sample pictures.
    • Eckart Inertias: calculates effective Eckart inertias for large-amplitude torsions. The Eckart inertias are obtained by solving a system of transcendental equations using the Powell dogleg method. Since this system is highly nonlinear, analytical Jacobians have been implemented in the dogleg method to maximize computational efficiency [for further details, see: B. M. Wong, R. L. Thom, and R. W. Field, Journal of Physical Chemistry A, 110, 7406-7413 (2006)]. Click here for the software and some sample input files.
    • Franck-Condon Overlap Integrals: calculates the vibrational overlap integral between two nuclear wavefunctions using the formalism developed by Sharp and Rosenstock [J. Chem. Phys., 41, 3453-3463 (1964)]. Click here for the software and some sample input files.
    • PFAS Carbon-Fluorine Bond Descriptors: a modified Java code [based on the approach in J. Cheminformatics 5, 34 (2013)] for calculating molecular descriptors in various per- and polyfluroalkyl substances (PFAS). These molecular descriptors can be subsequently used in other machine learning algorithms to predict carbon-fluorine bond dissociation energies in other PFAS structures [for further details, see: A. Raza, S. Bardhan, L. Xu, S. S. R. K. C. Yamijala, C. Lian, H. Kwon, and B. M. Wong*, Environmental Science & Technology Letters, 2, 624-629 (2019)]. Click here for the Java software.