What’s New in Chemical Education?

Jason Sonnenberg, PhD
Lead Developer Chemistry Education
Wolfram|Alpha Chemistry Team

#WolframTechConf

Tools for Chemical Education & Research

Engaging the Chemistry Community

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"CHEM 213 - Fall 2025, Chemistry Department, Stevenson University", (* 10/25 *)
"American Chemical Society (ACS) Fall National Meeting, Washington, DC", (* 8/25 *)
"The ACID Series, Summer Seminars for Chemical Sciences Undergraduates", (* 7/25 *)
"Wolfram High School Summer Research Program (WSRP)", (* 7/25 *)
"American Chemical Society (ACS) Spring National Meeting, San Diego", (* 3/25 *)
"CHEM 213 - Fall 2024, Chemistry Department, Stevenson University" ,(* 11/24 *)
"Natural Sciences - Chemistry Faculty, Parkland College", (* 11/24 *)
"Natural Sciences, Parkland College" (* 11/24 *)
}
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"Fall ACS booth" -> 
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Summer Programs

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Generative AI in Chemistry

Don't let generative AI shape how we see chemistry

Moores, A., Zuin Zeidler, V.G., Nat Rev Chem 9, 649–650 (2025)

Call for the chemistry community to “ban the use of G[enerative] AI for any molecule or element representations” due to the poor output.

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Wolfram GPT

Deterministic tools SOLVE chemical structure problems
 IF the Generative AI chooses to utilize them!

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Wolfram Notebook Assistant

Lewis symbols & Atomic orbital filling

2D- and 3D-visualizations

Explore 3D-representations of molecules

Wolfram|Alpha - Chemistry Content

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"Percent total"->"15.8 % Carbon + 94.2 % sulfur empirical formula",
"Positive values"->"-16 % Carbon + 84 % sulfur empirical formula"
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Wolfram|Alpha - Step-by-Step Content

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Wolfram|Alpha - Calculators

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Quantum Chemistry in Wolfram Language

Install  & load the new paclet:

PacletInstall["WolframChemistry/QuantumChemistry"]
Needs["WolframChemistry`QuantumChemistry`"]

Build a carbon dioxide molecule:

carbonDioxide=Molecule["carbon dioxide"]

MoleculeValue[carbonDioxide,"BondLength"]

carbonDioxide["ElectronCount"]

First Quantum Chemistry Calculation

Optimization on the Potential Energy Surface (PES):

qcCarbonDioxide=OptimizeMoleculeGeometry[carbonDioxide]

Extract the optimized Molecule object:

optCarbonDioxide=qcCarbonDioxide["ResultMolecule"];
Grid[{{MoleculePlot3D[optCarbonDioxide],optCarbonDioxide["PointGroup"]}}]

Experimental data measured at PES stationary points:

Grid[Map[#["BondLength"]&,{carbonDioxide,optCarbonDioxide}],Frame->All]

It’s All About the Molecular Orbitals

Number of molecular orbitals (MOs) equals the total number of functions in the atomic basis set:

gsCarbonDioxide=SinglePointEnergy[optCarbonDioxide];
moEnergy=Normal[First[gsCarbonDioxide["MolecularOrbitalEnergies"]]]

Eleven occupied MOs: Highest Occupied Molecular Orbital (HOMO), HOMO-1, ... HOMO-10

moCarbonDioxide=Map[ElectronicStructurePlot3D[gsCarbonDioxide,"HOMO"-#]&,Range[0,10]]

(Subscript[CO, 2]) MO Diagram

moDiagram=Transpose[{Reverse@moEnergy[[1;;11]],moCarbonDioxide}];
degenerate=GatherBy[moDiagram,SetAccuracy[First[#],2]&];
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WTC Chemistry Presentations

Thursday, 11:30 am CT:
	Deep Chemistry: Protein Folding & Molecular Modeling in Wolfram Language
		- Jason Biggs & Siria Sadeddin

Thursday, 1 pm CT:
	What's New in Biomolecules in Wolfram Language
		 - Soutick Saha

Thursday, 1:30 pm CT:
	Protein Modeling with Wolfram Language
		 - Robert Nachbar

Friday, 9:30 am CT:
	Transforming Teaching: Prompting Techniques & Assessment Strategy for Learning with AI
		 - John McNally

Useful Chemistry Links

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"Wolfram Core Areas - Chemistry",
"https://www.wolfram.com/language/core-areas/chemistry/"
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"Online Dilution Calculator: Chemistry Solvers",
"https://www.wolframalpha.com/calculators/dilution-calculator"
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"Fast Introduction for Chemistry Students","https://www.wolframcloud.com/obj/WolframChemistryTeam/Published/FastIntro/FastIntro.nb"
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Abstract

Engagement with the chemistry community over the last year and chemistry projects from the Wolfram summer programs are reviewed. Recent and upcoming features of Wolfram GPT, Wolfram Notebook Assistant, Wolfram|Alpha and Wolfram Language related to chemical education are discussed. New step-by-step support in chemistry is demonstrated and recent Function Repository submissions are highlighted. The new QuantumChemistry paclet is utilized to understand bonding in carbon dioxide.