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WebMO: Web-Based Interfaces for Computational Chemistry

Project Full Title:

WebMO: Web-Based Interfaces for Computational Chemistry Software

Project Mentor(s):

Polik,William

Project Mentor(s) EMail:

polik@hope.edu

Project Start Date:

5/11/2020

Project End Date:

7/17/2020

Project Description:

WebMO: Web-Based Interfaces for Computational Chemistry Software

Computation has been referred as the "third-leg" of science, alongside Experiment and Theory. Computational chemistry allows the calculation of molecular properties and reactions. Although powerful codes for performing computational chemistry calculations exist, significant barriers prevent their widespread usage. These include specialized knowledge, costly hardware, installation issues, and lack of intuitive user interfaces.

WebMO is a project designed to lower usage and cost barriers for computational chemistry software. From the user's perspective, all interaction is done through menu systems and a web-browser, eliminating the need to learn specialized commands, format input files, and parse output files. From an administrator's perspective, WebMO is installed once on a server, thereby reducing cost, maintenance, and support.

WebMO is currently the most popular interface for performing computational chemistry calculations in the world and widely cited in scientific literature!

Students joining this project will develop interfaces to additional computational chemistry programs (C4, TeraChem) and explore more advanced features such as multi-layered calculations and Jupyter notebook interfaces.

This project is open to Hope College students who are majoring in chemistry, computer science, mathematics, or physics.

For more information, check out Dr. Polik's Home Page.

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