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Computational Chemistry: Find the Solution with Wolfram Technologies

Computational Chemistry: Find the Solution with Wolfram Technologies

From preparing food to nourish our bodies to finding cures for terminal illnesses, chemistry is a foundational part of our world. As a computational chemist, you may have a lot to learn to master this subject, but fueled by Wolfram’s collection of educational resources, elaborate simulation functions and research projects, you’ll be ready to tackle this exciting science head on.

Level 1—Learn about Computational Chemistry

Wolfram|Alpha Example Queries

Wolfram|Alpha’s searchable database gives budding computational scientists the tools to find reliable information and calculations to support just about any field of work—including chemistry. Example queries for chemistry are available to instantly learn about different chemical properties, balance chemical equations, explore chemoinformatics and more. Struggling to remember chemical formulas? Wolfram|Alpha recognizes chemicals by name, formula or any other identifier.

Wolfram|Alpha Pro also offers step-by-step chemistry examples and solutions to help walk you through different chemistry problems and struggles. You can learn more about the different applications through the Wolfram|Alpha Chemistry Team’s collection of Step-by-Step Chemistry blogs:

Wolfram Demonstrations Project

The Wolfram Demonstrations Project offers more than twelve thousand interactive Wolfram Language Demonstrations in varying fields, including over five hundred chemistry Demonstrations. Set unique conditions and watch experiments unfold from Demonstrations like the following.

Beer’s Law
By: Scott Berger, Rachael Holappa and Kaitlin Nguyen

A classic experiment brought straight to your computer screen, this Demonstration shows Beer’s law by measuring the concentration of a liquid using light waves. The Demonstration allows you to manipulate the wavelength and concentration to calculate absorbance and molar absorbance.


Element Density Comparisons
By: Theodore Gray

When it comes to learning about the elements, it can be difficult to keep track of the different characteristics. Gray’s Demonstration lets you compare and visualize the density of any two elements using bars to demonstrate their weight.


Build Your Own Atoms
By: S. M. Blinder

Blinder’s Demonstration will also give you the chance to become familiar with the elements and what makes them unique by manipulating the atomic number, mass number and number of electrons.


Wolfram System Modeler—High School Chemistry Library

Wolfram System Modeler is an interactive modeling lab that gives you the chance to run dynamic simulations for varying environments. The High School Chemistry library offers a series of labs to conduct chemistry experiments that will give you the experience and confidence to put your skills to practice with virtual demonstrations and calculations.

Wolfram U—Wolfram Notebooks for Teaching Chemistry

For those looking to teach about the basics of computational chemistry, be sure to check out Wolfram U’s course on Wolfram Notebooks for Teaching Chemistry. The hour-long video course features Jason Sonnenberg from the Wolfram|Alpha Chemistry Team, who discusses Wolfram chemistry applications, strategies and resources for meaningful interactive instruction. Sonnenberg’s experience in education and chemistry makes this the perfect resource for the Wolfram novice looking to integrate technology into the classroom.

Wolfram Function Repository

The Wolfram Function Repository offers an ever-expanding collection of Wolfram Language functions developed by both Wolfram teams and users. With over 2,500 functions available, there are plenty of chemistry tools to go around for the computational chemist.

The Repository’s chemistry selection includes search functions for the Chemical Abstracts Service (CAS) Common Chemistry database, basic essential chemistry conversions and and more.

Level 2—Experimenting with Computational Chemistry

Latest Features in Version 13.1

Now that you’ve mastered the art of chemistry, it’s time to dive deeper into the ways to use Wolfram Language to run your chemistry experiments and project simulations. The Wolfram|Alpha Chemistry Team’s livestream, Chemistry Overview: Live with the R&D Team, reviews different chemistry functions and features available in Wolfram Language. You can also interact with the latest chemistry functions from the Version 13.1 release in the blog post “New in 13.1: Chemical Representations and Pattern Reactions.”

Wolfram R&D Live—MaXrd: A Crystallography Package Developed for Research Support

One of the benefits of being a computational chemist is the ability to simulate different experiments without acquiring the physical resourceswhich can be costly and dangerous without the proper equipment and setting. Stian Ramsnes’s Wolfram Language package MaXrd allows users to experiment with and observe crystallography from their computers. You can watch Ramsnes walk through his package and answer student questions in the Wolfram R&D livestream MaXrd: A Crystallography Package Developed for Research Support.

Introduction to Chemical Engineering Analysis Using Mathematica: For Chemists, Biotechnologists and Materials Scientists
By: Henry C. Foley

In publisher Elsevier’s own words, Introduction to Chemical Engineering Analysis Using Mathematica: For Chemists, Biotechnologists and Materials Scientists discusses “the core concepts of chemical engineering, ranging from the conservation of mass and energy to chemical kinetics.” The textbook is a perfect example of making complicated ideas accessible with technology and is sure to be an entry point for anyone looking to get started with chemical engineering.

Introduction to Chemical Engineering Analysis Using Mathematica

Wolfram U—Wolfram Notebooks for Chemistry Research

Wolfram U’s hour-long video course Wolfram Notebooks for Chemistry Research, presented by Jason Biggs from the Wolfram|Alpha Chemistry Team, offers an intermediate look into Wolfram applications for analytical, biochemical, physical, organic and inorganic chemistry. The course specifically looks into functions for accessing curated chemical data, creating molecule objects and visualizing and computing with molecular structures.

Level 3—Computational Chemistry Research

Wolfram Function Repository

The Wolfram Function Repository contains many advanced functions for those looking to take their Wolfram and chemistry projects to the next level.

Wolfram Language Paclet Repository

The Wolfram Language Paclet Repository offers additional tools to be used within Wolfram Language. Check out the current available chemistry paclets to bolster your computational chemistry work, including IsomerGeneration and MoleculeFingerprints. You can help build the Repository by submitting your own paclets.

Symmetry Theory in Molecular Physics with Mathematica: A New Kind of Tutorial Book
By: William Martin McClain

Symmetry Theory in Molecular Physics with Mathematica: A New Kind of Tutorial Book features a guide to molecular symmetry theory presented entirely in Wolfram Language. McClain walks through an explanation of the concept as well as several applications.

Symmetry Theory in Molecular Physics with Mathematica

Wolfram Community is one of the best places to learn about others’ projects and share or find help with your own work. These recent Community posts are a sampling of some of our favorite chemistry projects.

Tetris for Proteins—Shape-Based Molecular Chemistry (Fundamental Science Winter School 2023)
By: Logan Hallee

The annual Wolfram Fundamental Science Winter School gives students an opportunity to participate in research projects with Stephen Wolfram and other Wolfram employees, as well as to develop their own research projects with a team of Wolfram mentors.

Hallee’s independent project sought to solve a longstanding issue in the chemistry community concerning protein-protein interactions. He used neural nets in Wolfram Language to simulate interactions and the way proteins lock in with each other in a classic Tetris-like fashion.

Tetris for Proteins—Shape-Based Molecular Chemistry

Machine Learning in Chemistry Education: Carbonyl Multiclass Classification
By: Elizabeth Thrall, Seung Eun Lee, Joshua Schrier, Yijun Zhao

Thrall’s post features her team’s work in developing a machine learning classification for functional group identification in vibrational spectroscopy. They share how they developed and trained a multiclass machine learning classification model in Wolfram Language.

Machine Learning in Chemistry Education: Carbonyl Multiclass Classification

Predictive Validity in Drug Discovery: What It Is and How to Improve It
By: Jack Scannell et al.

Scannell shares his team’s work in Wolfram Language studying the research and development of clinical drugs before they’re ready for human testing. The team seeks to limit drug R&D failures by simulating results in Wolfram Language, thus saving money, resources and, most importantly, negative human interaction.

Predictive Validity in Drug Discovery: What It Is and How to Improve It

Find Your Computational X

Wolfram has always been committed to pushing boundaries in pursuit of the idea of computational X, or the coming together of technology and the rest of the world. This is carried through by the efforts of Wolfram developers, who strive to make exciting breakthroughs with every new version, and the users, who share their own projects and discoveries.

Looking for more great resources to find your computational X? Check out our collection of courses at Wolfram U and varying events and workshops to learn more about Wolfram Language and its different application areas. If you’re currently working on a project, be sure to share it to Wolfram Community or contact us for the chance to be featured in an upcoming blog post.

Visit Wolfram Community or the Wolfram Function Repository to embark on your own computational adventures!


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