• 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.

• Pitzer Inertias: calculates effective Pitzer inertias for large-amplitude torsions [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.

• PAMELA (Pseudospectral Analysis Method with Exchange & Local Approximations): calculates electronic energies, densities, wavefunctions, and band-bending diagrams for core-shell nanowires within a self-consistent Schrodinger-Poisson formalism [for further details, see: A. W. Long and B. M. Wong*, AIP Advances, 2, 032173 (2012)]. 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.

• NIC-CAGE (Novel Implementation of Constrained Calculations for Automated Generation of Excitations): calculates quantum optimal control fields that can drive a system from a known initial vibrational eigenstate to a specified final quantum state. This software utilizes newly derived analytic gradients for maximizing the transition probability based on a norm-conserving Crank–Nicolson propagation scheme [for further details, see: A. Raza, C. Hong, X. Wang, A. Kumar, C. R. Shelton, and B. M. Wong*, Computer Physics Communications, 258, 107541 (2021)]. Click here for the software and some sample input files.

• HADOKEN (High-level Algorithms to Design, Optimize, and Keep Electrons in Nanowires): predicts electron confinement/localization effects in nanowires with various geometries, arbitrary number of concentric shell layers, doping densities, and external boundary conditions. This software package contains several examples and outputs on a variety of different nanowire geometries, boundary conditions, and doping densities to demonstrate its capabilities [for further details, see: C. Chevalier, and B. M. Wong*, Computer Physics Communications, 274, 108299 (2022)]. Click here for the software and some sample input files.