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 Chemical Computing

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:

• “Chemistry Step-by-Step Solutions: Chemical Reactions”
• “Chemical Solutions: Step-by-Step Chemistry Series”
• “Structure and Bonding: Step-by-Step Chemistry Series”
• “Quantum Chemistry: Step-by-Step Chemistry Series”

Science & Technology Q&A for Kids (and Others)

Stephen Wolfram’s Science & Technology Q&A for Kids (and Others) is a weekly stream where Wolfram answers the questions you wish you could have asked in school—philosophical, technical or otherwise.

Science & Technology Q&A for Kids (and Others) [Part 138] addresses a series of chemistry questions, including suggested curriculum and basic applied chemistry.

Wolfram|Alpha Chemistry Team—Mathematica & Wolfram Language Fast Introduction for Chemistry Students

For those who are new to Wolfram Language, Mathematica & Wolfram Language Fast Introduction for Chemistry Students may be helpful in learning about how to use Wolfram Notebooks and using Wolfram Language to begin your chemical computing journey.

Wolfram Demonstrations Project

The Wolfram Demonstrations Project offers more than 12 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.

Engage with the code in this post by downloading the Wolfram Notebook

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.

Featured Wolfram Community Post

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.

Antioxidants: Colorful Foods to Tame Free Radicals
By: Gay Wilson

Wilson shares the importance of a well-balanced diet in terms of vitamins and chemical nature. She breaks down the importance of vitamins, minerals, carotenoids and phytosterols to find the most antioxidant-rich foods for a healthy body.

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 chemical computing, be sure to check out Wolfram U’s course Wolfram Notebooks for Teaching Chemistry. The hourlong 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 more:

• CommonChemistrySearch
• MoleculeView
• SignificantDigits
• ChemicalElementComposition

Wolfram Academic Programs

For those looking to flex their combined powers in Wolfram Language and chemistry (and other areas!), be sure to keep an eye out for the Wolfram educational programs. High-school students who are looking for an entry point to experience Wolfram may be interested in the Wolfram High School Summer Research Program, where participants create a STEM research project under the mentorship of Wolfram employees. The following is a sample of chemistry projects from the 2024 program:

• Building Functions to Classify Chemical Reaction Properties

• Analyzing Molecular Cages

• Studying the Decomposition of Radioactive Material from Supernovae

Level 2—Experimenting with Chemical Computing

Latest Features in Version 14

Now that you’ve mastered the art of chemistry, it’s time to dive deeper into using Wolfram Language to run chemistry experiments and project simulations. You can read about the latest chemistry highlights in “New in 14: Chemistry, Life Sciences & Knowledgebase.” A more in-depth look at the features from Version 14 can be found in chemical computing from the Wolfram R&D YouTube channel.

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 resources—which 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.”

Featured Wolfram Community Posts

Machine Learning Regression Analysis for Hypothesis Generation in Physical Chemistry Lab
By: Joshua Schrier

Schrier has gained traction on Community for his undergraduate-level labs combining Wolfram Language and chemistry. This lab exercise features an easy-to-follow guide for students to use machine learning regression analysis to observe the electronic absorption spectra of cyanine dyes. Schrier has also shared chemical computing labs using vibrational spectroscopy and solubility product determination.

Velocity Profile for Laminar Flow of Dilatant and Pseudoplastic Fluids Using Orthogonal Collocation
By: Housam Binous

Binous’s post evaluates the velocity profiles of four non-Newtonian liquids in a pipe using the shooting, orthogonal collocation and analytical methods.

Binous continues his work in part 2, Velocity Profile for Laminar Flow of Bingham Fluids Using Orthogonal Collocation.

Featured Publications

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.

Wolfram U—Wolfram Notebooks for Chemistry Research

Wolfram U’s hourlong 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—Chemical Computing 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:

• PointGroupSymbol
• BioMoleculePlot3D
• BioSequenceMoleculePlot3D
• MoleculeSymmetryPlot3D

Wolfram Language Paclet Repository

The Wolfram Language Paclet Repository offers additional tools to be used within Wolfram Language submitted by users and Wolfram team members. Check out the current available chemistry paclets to bolster your chemical computing work:

• IsomerGeneration — This paclet generates all possible isomers based on a chemical formula, with custom options for sorting and viewing the generated molecular structures.
• MoleculeFingerprints — This paclet allows you to customize how you interact with and generate molecular fingerprints.
• ConsistentForceField — This paclet takes molecular modeling to a higher level with analytic derivatives of the energy, direct unconstrained optimization of conformational transition state structures, normal mode analysis and more.

You can see ConsistentForceField in action with author Robert Nachbar’s three-part series on Wolfram Community:

• Consistent Force Field: Alkylbenzenes, Alkanes, Alkenes. Energy, Geometry Optimization, Vibrations
• Consistent Force Field: Alkylbenzenes, Alkanes, Alkenes. Conformational Analysis of Molecular Rotors
• Consistent Force Field: Alkylbenzenes, Alkanes, Alkenes. Conformational Analysis of Molecular Gears

Featured Publications

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.

Featured Community Posts

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.

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

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.

Theory and Examples of Catch Bonds
By: Wolfgang Quapp

Quapp’s post centers around using mathematical arguments to demonstrate catch and slip bonds. Using these mechanics, Quapp explains that the goal of the original article is to delve into the theory of potential energy surfaces using Wolfram Language to model Newtonian trajectories.

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.