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Austin M. Wallace

neovim lua python R javascript html c cpp go rust latex markdown bash jupyter yarn react redux rn expo node flask

  • 🔭 Graduate Student Researcher at Georgia Tech in the Sherrill Group
  • 🌱 Currently learning more C++ for Psi4 development
  • 💻 Neovim (nvim config)

Research Interests

  • Computer-based drug design
  • Symmetry Adapted Perturbation Theory (SAPT) for understanding drug design
  • Cheaper dispersion methods
  • Improved docking scoring functions
  • Machine Learned Force Field (MLFF) development
  • Highly distributed parallelization for high-throughput dataset generation (hrcl_jobs)
  • Astrochemistry

Websites

DyesDB

r410berry

  • Collaborated with mvee18 to create r410berry.com for the Computational Astrochemistry Research Group @ Ole Miss
  • Wrote the frontend in React.js
  • Deployed and maintained website on a Linode server

Contact Me

Gmail

Austin M. Wallace's Projects

0nset icon 0nset

Data analysis to find the onset value

cellcount icon cellcount

Counts cells of specific color in images across time to track count vs time

chemistryscavengerhunt icon chemistryscavengerhunt

Created for the Ole Miss SMACS organization to promote general chemistry final exam studying through a fun interface.

cliff icon cliff

Component-based Learned Intermolecular Force Field

dftd4 icon dftd4

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

dispersion icon dispersion

Provides cpp functions for running -D4 dispersion (2body and ATM) in python

duo_input_builder icon duo_input_builder

Takes diatomic potential energy curves and associated dipoles for each step.

dyes icon dyes

Dye sensitized solar cell

gtfock_psi4 icon gtfock_psi4

Provides a more standardized way to build simint and gtfock to be used in Psi4

hrcl_jobs icon hrcl_jobs

Use main thread to communicate with SQL database and run passed functions on worker threads.

libcint icon libcint

"C interface" to integral library used by GTFock

markdownlatex icon markdownlatex

Provides a template for making markdown files for nice latex output

mgmol icon mgmol

MGmol is a scalable O(N) First-Principles Molecular Dynamics code that is capable of performing large-scale electronics structure calculations and molecular dynamics simulations of atomistic systems.

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