Teaching Resources

Improving the teaching of entropy and the second law of thermodynamics: a systematic review with meta-analysis
Entropy and the second law of thermodynamics have long been identified as difficult concepts to teach in the physical chemistry curriculum. Their highly abstract nature…

From Hydrogen to Beryllium: A Step-by-Step Spreadsheet-Based Introduction to the Concepts of Exchange and Correlation
We present a suite of three workbooks implementing different methods and levels of approximations of quantum chemistry for elements from hydrogen to beryllium: two variants…

Enhancing Students’ Understanding of Mechanochemistry through Quantum Chemistry Simulations
Mechanochemistry is a rapidly evolving field in chemistry, but learning and understanding mechanochemistry is challenging for college students due to its intricate…

Mathematical Modeling of Cooling Curve of One Component Phase Transition System
Cooling curves of melts provide a wealth of information regarding latent heat, heat transfer, the Gibbs phase rule, and mass transfer kinetics during phase transition. In…

Visualizing Symmetry: A Resource for Chemical Education with VMD and SYVA Programs
Symmetry, a common occurrence in nature, holds significant importance in the realm of chemistry education. However, students often struggle to visualize the symmetry…

Student Success and Experience in a Flipped, Senior Physical Chemistry Course Spanning Before and After the COVID-19 Pandemic
A flipped classroom is typically one where some of the instruction occurs asynchronously prior to the scheduled synchronous meeting between students and the instructor.…

Motion of Ions in Solution under the Influence of an Electric Field: Microscopic versus Macroscopic View
The estimation of physical quantities related to the migration of ions and colloid particles in solution under the influence of an electric field is proposed to be…

Nuclide symmetry, stability, and cosmic abundance
The most abundant nuclides in the cosmos have equal numbers of protons and neutrons. These include He-4, C-12, N-14, O-16, Ne-20, Mg-24, Si-28, and S-32, which together…

Volumetric Flask with White and Blue Balls: Demonstration of Microcanonical Ensemble of Small Populations
The microstates of an isolated system indicate the different distributions of the energy of a system over the set of particles of the system. Microstates with the same…

Molecular Insights into Marcuss Theory: An Ab Initio Quantum Chemistry Computational Lab Practice for Charge Transfer Kinetics Pedagogy
Charge transfer (CT) is a fundamental process in various chemical systems, and its kinetics, depicted by Marcus theory, is one of the central parts of chemistry education.…

Visualizing the Hydrogen Atomic Orbitals: A Tool for Undergraduate Physical Chemistry
Despite the prominence of orbitals throughout the undergraduate chemistry curriculum, high-quality visualization of atomic orbitals is out of reach for most scientists.…

Large Language Model (LLM) and Generative Pre-trained Transformer (GPT) References for Teachers
Some references related to Large Language Model (LLM) and Generative Pre-trained Transformer (GPT) resources such as ChatGPT, and their use in the chemistry classroom.…

The Multiple Student Conceptions of the Chemical Bond in a Quantum Chemical Context
The chemical bond is described with various context-sensitive models ranging from two electrons being shared between nuclei to the minimum-energy distance between the atoms.…

A Digital and Interactive Tool to Learn ^{1}H NMR Spectroscopy: The SpinDrops Learning Environment
Nuclear magnetic resonance (NMR) spectroscopy is one of the most important spectroscopy methods in modern chemistry, yet students need help learning and understanding its…

Calculation of the Characteristic X-ray Lines with Slater’s Rules for a Better Understanding of Quantum Transition and Moseley’s Law
This study aims to give chemistry students a deeper understanding of electron shielding and quantum transitions by interpreting the characteristic X-ray lines. There is a…

Does Myoglobin Unfold in the Body?
Physical chemistry students are often interested in biological applications, and protein denaturation is a system that is readily accessible in the physical chemistry lab.…

How can we quantify the speed of a chemical reaction?
Students often do kinetics experiments after developing the concepts of rate laws and reaction orders in classroom work. This experiment uses the clock reaction for…

Toward a Model of Cognition for UV/Vis Spectroscopy
Ultraviolet–visible spectroscopy is widely used in undergraduate chemistry. Despite its ubiquitous use, very little research has been conducted on how students develop…

How can we measure a reaction enthalpy without going into the laboratory?
Many chemical systems, such as the thermal decomposition of hydrofluorocarbons, are not easily accessible experimentally, and certainly not in the physical chemistry lab…

Sculpting the Unseen: Exploring Quantum Mechanics Using 3D-Printed Potential Surfaces and Wave Functions
Due to its abstract and counterintuitive nature, quantum mechanics is considered as one of the most challenging subjects in science and technology. This study outlines a…

A Simple Algorithm for Converting Random Number Generator Outputs to Universal Distributions to Aid Teaching and Research in Modern Physical Chemistry
Molecules and materials often display distributed heterogeneous properties. Modeling the behavior of a single molecule with these properties (e.g. via Monte-Carlo…

Do we Know the Chemical Bond?
The chemical bond is the biggest paradigm in chemistry. But at the same it is notoriously complex to define it. Under the assumption that knowing what we do not know makes…

Quantitative Analysis of Atom Economy Using Reaction SMILES: A Computational Approach
We present an implementation of an algorithm for calculating the atom economy of chemical reactions using reaction SMILES. Python programming is used to interface the RDKit…

Algebra with Sympy
This tool defines relations that all high school and college students would recognize as mathematical equations. They consist of a left hand side (lhs) and a right hand side…

Lattice Models in Molecular Thermodynamics
Lattice models are a central idea in statistical thermodynamics, as they allow for the introduction of a configurational entropy by counting the multiplicity of placing…

An Inquiry-Based Computational Chemistry Activity for the Undergraduate Physical Chemistry Laboratory
An undergraduate-level Computational Chemistry project was incorporated initially into a Physical Chemistry course and then into the laboratory curriculum in the subsequent…

Assignment of Regioisomers Using Infrared Spectroscopy: A Python Coding Exercise in Data Processing and Machine Learning
Machine learning is a set of tools that are increasingly used in the field of chemistry. The introduction of potential uses of machine learning to undergraduate chemistry…

Calculating Thermodynamic Stabilities of Keto–Enol Tautomers of Aldehydes, Ketones, Esters, and Amides
Keto–enol tautomerization is paramount to understanding the mechanisms involved in many organic reactions and biochemical transformations. Isomerization of an enol to a…

Physical Chemistry Lab for Data Analysis of COVID-19 Spreading Kinetics in Different Countries
The COVID-19 pandemic has passed. It gives us a real-world example of kinetic data analysis practice for our undergraduate physical chemistry laboratory class. It is a great…

Chemprop
Chemprop is a PyTorch-based framework for training and evaluating message-passing neural networks (MPNNs) for molecular property prediction. Advancements in neural machinery…

Teaching Nonradiative Transitions with MATLAB and Python
Nonradiative transitions are changes in energy states in atoms, ions or molecules that do not involve the emission or absorption of photons. Despite their importance in…

Undergraduate Independent Study Project: Theoretical vs Computational Approaches to Calculate the Electronic Structure of the D₅ₕ symmetric Pentafluoroxenate(IV) Anion
A key concept for students learning how computational chemistry calculates the electronic structure of molecules involves translating qualitative concepts like the projector…

A Simple Algorithm for Converting Random Number Generator Outputs to Universal Distributions to Aid Teaching and Research in Modern Physical Chemistry
Molecules and materials often display distributed heterogeneous properties. Modeling the behavior of a single molecule with these properties (e.g. via Monte-Carlo…

Glycerol as a Cryoprotectant: An Undergraduate Experiment Using Differential Scanning Calorimetry to Study Glycerol–Water Mixtures
This study describes a laboratory experiment performed with undergraduate physical chemistry students utilizing differential scanning calorimetry (DSC) to determine a…

Physical Chemistry Education and Research in an Open-Sourced Future
Proficiency in physical chemistry requires a broad skill set. Successful trainees often receive mentoring from senior colleagues (research advisors, postdocs, etc.).…

Smart Worksheets and Their Positive Impact on a Second-Year Chemical Kinetics Course
Smart Worksheets were introduced in 2017 into a second-year undergraduate chemical kinetics course (UK) and were available to students from the start of the course until the…

Case Studies in the Virtual Physical Chemistry Laboratory
This textbook provides a unique instructional resource in experimental Physical Chemistry with case studies based on data taken from the scientific literature.…

Python and Plotly Dash, A Quick and Convenient Way to Develop Web Apps for Teaching Physical Chemistry Models
Mathematical models and their corresponding graphs play a crucial role in chemistry, other scientific disciplines, and engineering by allowing for a quantitative and precise…

Determination of Energy Content of “Zero-Sugar” Artificial Sweeteners via Bomb Calorimetry and Theoretical Calculations
In this laboratory activity, students were tasked with determining the heat of combustion for each of three common sugar substitutes: saccharin, aspartame, and sucralose.…

Using feedback loops from computational simulations as resources for sensemaking: a case study from physical chemistry
Sensemaking is an important way of learning and engaging in science. Research has shown that sensemaking activities, such as questioning, hypothesizing, and model building…

Microcanonical Statistical Mechanics of a Nonideal Fluid: A Pedagogical Approach to Obtain the Combined First and Second Law of Thermodynamics
Thermodynamics forms an important part of the chemistry and chemical engineering curriculum at the undergraduate and graduate levels. Over the years, the importance of…

Modes of technology integration in chemistry teaching: theory and practice
The rise of digital technologies since the second half of the 20th century has transformed every aspect of our lives and has had an ongoing effect even on one of the most…

Physical Chemistry & Biochemistry Coding Assignments
A collection of tutorials and coding assignments for teaching physical chemistry and biochemistry.

Jupyter activities for a physical chemistry course designed with active learning strategies
A physical chemistry course with active learning strategies using python and jupyter notebooks. Classroom activities include

Experiences with an Inquiry-Based Ionic Liquid Module in an Undergraduate Physical Chemistry Laboratory
The topic of ionic liquids is typically not taught at the undergraduate level. Many properties, such as conductivity, vapor pressure, and viscosity, of these so-called…

Transference Number of H+ in Infinitely Diluted Aqueous HCl Solutions: A Physical Chemistry Experiment for Senior Undergraduates
The variation in the transference number of H+ (aq) is investigated for different HCl solution concentrations. The method for scribing graduations on electromigration tubes…

Using Particle-on-a-Ring to Predict Carbon–Carbon Bond Length of Synthesized Porphyrins
Experiments that explore quantum principles while utilizing and reinforcing previous synthesis skills are excellent for engaging students and promoting the interconnected…

Dynamics of a Free Particle Using Classical Computing and Quantum Computing: Introducing Quantum Computing to Chemistry Students
We present a computational chemistry project that demonstrates the quantum dynamics of a free particle, using both classical and quantum computing algorithms. This project…

What is POGIL-PCL? A model for guided-inquiry experiments in physical chemistry
The POGIL-PCL project implements the principles of process-oriented, guided-inquiry learning (POGIL) in order to improve student learning in the physical chemistry…

FTIR-SIS: A Fourier Transform Infrared Scientific Instrument Simulator
We developed a gas-phase Fourier Transform InfraRed Scientific Instrument Simulator (FTIR-SIS, https://ftir.rastonlab.org/) in response to the unavailability of one during…

Integrating Data Science and Machine Learning to Chemistry Education: Predicting Classification and Boiling Point of Compounds
Artificial intelligence (AI) and data science (DS) are receiving a lot of attention in various fields. In the educational field, the need for education utilizing AI and DS…

A Simple and Fast Method for Investigating the Liquid–Vapor Equilibrium of the Water-Acetic Acid System
The activity proposed in this study aims to investigate the equilibrium between the liquid and vapor phases in a mixture of water and acetic acid, both of which are volatile…

NMR in the Advanced Inorganic Lab. II. Introduction to Quadrupolar Coupling: What to Do When the “n + 1” Rule and Pascal’s Triangle Fail
As an introduction to quadrupolar effects in NMR spectroscopy, students use low field ( 1H, 60 MHz), benchtop  13C NMR spectroscopy to contrast the spin–spin coupling…

Measurement of the Joule–Thomson Coefficient of Nitrogen and Carbon Dioxide to Demonstrate LabVIEW, Electronic Data Acquisition, and Experimental Design
A novel approach to exposing students to electronic data acquisition, LabVIEW programming, and experimental design is described herein. This is achieved through the…

Analysis of Si, Cu, and Their Oxides by X-ray Photoelectron Spectroscopy
An integrated laboratory experience in X-ray photoelectron spectroscopy (XPS) is designed for undergraduate and graduate students in chemistry, materials science, and other…

Reference
A curated list of online chemical engineering education resources, with an emphasis on materials that are free and open source and that include a significant computational…

Factors associated with chemistry faculty members’ cooperative adoption of evidence-based instructional practices: results from a national survey
Despite institutional reform efforts to increase use of evidence-based instructional practices (EBIPs) in undergraduate chemistry and STEM courses, didactic lecture remains…

Quantized Grading: An ab Initio Approach to Using Specifications Grading in Physical Chemistry
A one-semester physical chemistry course was fully redesigned with a modular structure to incorporate a specifications grading system. The motivation for the redesign is…

VibHam: A Classroom Tool for Predicting the Rovibrational Spectra of Diatomic Molecule Beyond the Harmonic Oscillator Approximation
VibHam is an adaptable and user-friendly program designed for advanced diatomic molecule spectroscopy beyond the harmonic oscillator approximation. It employs numerical…

Lowering Activation Barriers to Success in Physical Chemistry (LABSIP): A Community Project
A group of physical chemistry instructors convened to form LABSIP, or Lowering Activation Barriers to Success in PChem. The overarching goal of the LABSIP Collaborative is…

Visualization of the Uncertainty Principle from the Particle-Centric View: Pre-Wave Function and Post-Wave Function
The Uncertainty Principle is usually discussed twice in a Quantum Chemistry course. The first discussion is a “pre-wave function” explanation that occurs before students…

Quantum Particle-in-a-Sandbox: A Video Game That Explores the Time-Dependent Wave Function for Any Arbitrary One-Dimensional Potential
We present a tool, one that is both a stand-alone web-based video game and a Python package, designed for students to explore a particle’s wave function on one-dimensional…

Density Functional Calculations on H\(_{2}\) Using 1s Slater Type Orbitals
As a widely applied theory that has found success across many fields, density functional theory (DFT) is largely taught. Typically, the most effective way to convey DFT…

Measuring the Surface Area of Carbon Black Using BET Isotherms: An Experiment in Physical Chemistry
We describe an experiment in which students use research-grade instrumentation to collect gas adsorption data in triplicate in a single 3 h laboratory period. The experiment…

Solving secular equations for molecular motors within the Hückel approximation using Python
Hückel theory is an empirical quantum chemical method that allows students to solve the secular equations using pen-and-paper. Usually simple hydrocarbons are considered for…

Physical chemistry students’ learning profiles and their relation to study-related burnout and perceptions of peer and self-assessment
We explored chemical engineering students’ approaches to learning, study-related burnout, and perceptions of peer and self-assessment in a challenging physical chemistry…

Physics Openlab: DIY Laboratory for Science Enthusiasts

10 Guiding principles for learning in the laboratory
Laboratory work in chemistry has been extensively researched in the last decade but the gap between research and practice is still broad. This Perspective shares 10 guiding…

A design-based research approach to improving pedagogy in the teaching laboratory
The laboratory is a complex environment where the three levels of the chemistry triplet coincide. As the laboratory environment places a large demand on the working memory…

What does the emission spectrum of the hydrogen atom reveal about its energy levels?
This experiment reformulates a well-known experiment in the physical chemistry laboratory, hydrogen atom emission spectroscopy, into a guided inquiry experiment. The…

How much is just maths? Investigating problem solving in chemical kinetics at the interface of chemistry and mathematics through the development of an extended mathematical modelling cycle
Problem solving in chemical kinetics poses substantial challenges for university students since it often involves significant use of mathematics as a tool and language, with…

What factors affect the dissolution enthalpies of ionic compounds?
Soluble ionic compounds produce ions when they dissociate in water and this process may absorb or release thermal energy. In this experiment students measure the temperature…

How Should Apples be Prepared for a Fruit Salad?
Students are familiar with the browning of fruit, but they have typically not explored the chemistry behind the process. This experiment has students explore the kinetics of…

Evaluating the level of inquiry in postsecondary instructional laboratory experiments: results of a national survey
A national survey on chemistry instructional laboratories was administered to faculty members at four-year postsecondary institutions in the United States for the purpose of…

Interactive Learning of Diffusion and the Diffusion Equation with Mathematical Software
The process of diffusion is intimately related to random molecular displacement and is central to many problems in chemistry. Here, we provide an intuitive derivation of the…

Rediscovering the particle in a box: Machine learning regression analysis for hypothesis generation in physical chemistry lab
Given the growing prevalence of computational methods in chemistry, it is essential that undergraduate curricula introduce students to these approaches. One such area is the…

Analysis of Large Data Sets in a Physical Chemistry Laboratory NMR Experiment Using Python
We describe an update to an experiment demonstrating low-field NMR spectroscopy in the undergraduate physical chemistry laboratory. A Python-based data processing and…

A Quantum Chemistry Concept Inventory for Physical Chemistry Classes
A 14-item, multiple-choice diagnostic assessment tool, the quantum chemistry concept inventory or QCCI, is presented. Items were developed based on published student…

Teacher Intentions vs Student Perception of Feedback on Laboratory Reports
In pharmaceutical laboratory teaching and learning, students’ written reports allow them to document their understanding. Therefore, feedback on these reports is crucial for…

The ACS Exams Institute Undergraduate Chemistry Anchoring Concepts Content Map IV: Physical Chemistry
The ACS Examinations Institute has been developing Anchoring Concepts Content Maps to provide an organizational template for the four-year undergraduate chemistry…

Chemistry, Mathematics, Physics: 100 Years of Teaching Physical Chemistry
Physical chemistry may be a quintessential example of a multidisciplinary subfield for the study of chemistry. Although the extent to which mathematics and physics play a…

Spectroscopy Data for Undergraduate Teaching
This paper describes a data set of IR, MS, H-1 NMR, C-13 NMR, DEPT, and 2D NMR spectra designed for undergraduate teaching. The data files are provided as MestReNova…

Using generative artificial intelligence in chemistry education research: prioritizing ethical use and accessibility
Generative artificial intelligence (GenAI) has the potential to drastically alter how we teach and conduct research in chemistry education. There have been many reports on…

ChatGPT Needs a Chemistry Tutor Too
Artificial intelligence (AI) technology has the potential to revolutionize the education sector. This study sought to determine the efficacy of ChatGPT to correctly answer…

Teaching Physical Chemistry Blog
Rowley offers courses in physical and computational chemistry, and writes about teaching on his blog Teaching Physical Chemistry. Sample blog post titles include

Enhancing Students’ Understanding of the Structures and Aromaticities of Cyclobutadiene and Cyclooctatetraene through a Computational Chemistry Exercise
This review describes a computational chemistry exercise aimed at enhancing the understanding of upper-division undergraduates in organic chemistry and physical chemistry…

Development of a Framework to Capture Abstraction in Physical Chemistry Problem Solving
Productive problem solving, concept construction, and sense making occur through the core process of abstraction. Although the capacity for domain-general abstraction is…

Thermodynamics Demos Playlist
Thermodynamics demonstrations originally prepared for the Coursera MOOC: Statistical Molecular Thermodynamics. Topics include

CHE30324 - Physical Chemistry for Chemical Engineers
This one semester course demonstrates the molecular bases of chemical engineering, making the connection between basic physical chemistry concepts (Boltzmann statistics…

Beyond the Syllabus: Using the First Day of Class in Physical Chemistry as an Introduction to the Development of Macroscopic, Molecular-Level, and Mathematical Models
The initial interaction among student, instructor, and content on the first day of class is critical in setting the stage for the remainder of the semester. While many…

Rethinking Undergraduate Physical Chemistry Curricula
A summary of fundamental changes made to the undergraduate physical chemistry curriculum in the Chemistry Department at Gustavus Adolphus College (beginning in the 2013-2014…

A Primer on Lattice Planes, Crystal Facets, and Nanoparticle Shape Control
An exciting recent development in chemistry has been the ability to control nanoparticle crystal morphology or shape. Nanoparticles of different shapes present different…

Computational Investigation of Isotopic Labeling: A Pandemic Inspired Activity
A cornerstone activity in undergraduate organic laboratories revolves around students running instrumental analysis on their products and interpreting their spectra. They…

Development of a week-long mathematics intervention for incoming chemistry graduate students
A student-led mathematics bootcamp has been designed and implemented to help foster community building, improve confidence in mathematical skills, and provide mathematical…

String-Based Method for Deriving Russell−Saunders Terms
In this paper, we propose a novel method for deriving Russell-Saunders terms of complex atomic systems with an arbitrary number of equivalent electrons in orbitals with a…

Generative AI in Education and Research: Opportunities, Concerns, and Solutions
The integration of AI in education has sparked a paradigm shift in teaching and learning, presenting both unparalleled opportunities and complex challenges. This paper…

PChem Course 361A: Thermodynamics, Statistical Mechanics, Kinetics
Course materials for CHEM 361A at the California State University, Fullerton (CSUF). CHEM361A is a flipped, semester-long physical chemistry course which covers…

PChem Course 361B: Quantum Mechanics
This is the playlist of lecture videos for CHEM 361B at the California State University, Fullerton (CSUF). CHEM361B is a flipped, semester-long physical chemistry course…

What Is the Structure of a Polymer in Solution?
Using viscosity measurements and a simple modeling exercise, students discover that a random walk model can describe the viscosity observations for polyvinyl alcohol in…

Quantum Chemistry and Thermodynamics/Statistical Mechanics Course Materials
These course materials were designed by Rob Berger for flipped-classroom implementations of undergraduate physical chemistry courses at Western Washington University.

Introduction to Biomolecular Visualization
These two activities provide similar introductions to biomolecular visualization using the Protein Data Bank (PDB, https://www.rcsb.org) and the VMD molecular visualization…

LABSIP: Lowering Activation Barriers to Success in Physical Chemistry
LABSIP (Lowering Access Barriers to Success in Physical Chemistry) is a collaborative project led by eleven physical chemistry instructors and funded initially by Research…

Physical Chemistry Supplement from ACS Committee on Professional Training
The ACS Committee on Professional Training (CPT) establishes guidelines for the approval of bachelor degree programs in chemistry. The requirements for program approval and…

Nationwide Survey of the Undergraduate Physical Chemistry Course
A nationwide survey of the undergraduate physical chemistry course was conducted to investigate the depth and breadth of content that is covered, how content is delivered…

Derivation of Morse Potential Function
The Morse potential is widely used in chemistry to describe interatomic interactions. However, there is no explicit derivation for this empirical potential from physically…

Loopholed Scripts: A New Inquiry Approach for the Undergraduate Laboratory
This study’s general theme revolves around practical work in chemical education, and its scope is the employment of a novel inquiry strategy combined with a new openness…

Revisiting the Clausius/Clapeyron Equation and the Cause of Linearity
In general, for an organic compound a plot of the log vapor pressure versus inverse temperature is linear over a wide temperature range. This however can lead to a point of…

The Necessity of Entropy: the Macroscopic Argument, the Microscopic Response, and Some Practical Consequences
Students often find thermodynamics baffling. This should not be surprising because it took many years for some of the best scientific minds to work it out. Nor should that…

A Small Program to Extend the Conjugated Dyes Particle in a Box Experiment
The UV–vis absorption of cyanine dyes is a common experiment in many physical chemistry teaching laboratories. As part of the analysis, students are often asked to…

What makes an electron a valence electron?
Students identify and count valence electrons in their first chemistry courses. Experimental data, such as ionization energies, supports the concept of valence electrons…

MolSSI Education Resources
MolSSI offers 1-2 day workshops as well as online tutorial materials. All tutorials are hosted on GitHub in the MolSSI Education organization. Workshops and materials here…

Quantum mechanics: Polar spectra
Students learn about the greenhouse effect by examining a “forbidden” rovibrational band in the infrared emission spectra of Earth’s atmosphere, recorded from the surface at…

Opening the Density-Functional Theory Black Box
Density-Functional Theory (DFT) is indubitably the most popular and among the most successful approaches for approximately solving the many-electron Schrödinger equation.…

Estimating Quantum Dot Size with Pulsed Field Gradient NMR
Pulsed field gradient nuclear magnetic resonance (NMR) is used to estimate the size of quantum dots (QDs) produced in a simple, fast, small-scale synthesis. This…

Deep Learning for Molecules & Materials
Deep learning is becoming a standard tool in chemistry and materials science. Deep learning is specifically about connecting some input data (features) and output data…

From Integrated Rate Laws to Integrating Rate Laws: Computation as a Conceptual Catalyst
When learning chemistry, students must learn to extract chemical information from mathematical expressions. However, chemistry students’ exposure to mathematics often comes…

The Challenges and Value of Undergraduate Oral Exams in the Physical Chemistry Classroom: A Useful Tool in the Assessment Toolbox
The COVID-19 pandemic illuminated challenges with assessment, especially in online environments that threaten academic integrity. In the wake of the pandemic, faculty in…

Making-it-rain
A repository of Jupyter notebook scripts for running Molecular Dynamics (MD) simulations using OpenMM engine and AMBER and CHARMM force fields files on Google Colab. This…

Development and Implementation of a Two-Level Inquiry- and Project-Based Modular Approach to Teaching a Second-Semester Physical Chemistry Laboratory Course
Over the past 20 years, significant effort has been devoted to advancing the modular approach to teaching chemistry laboratory courses. The development and implementation of…

Introduction to Quantum Mechanics
These lecture notes incorporate interactive numerical computing visualization, and other media alongside the traditional lecture material. This integrated approach allows…

Thermodynamics: Sea ice melt
Students learn about thermodynamics topics through calculation of the amount of heat required to melt Arctic sea ice. They start by watching an online animation of changing…

Physical Chemistry in Context: Using Quantum Mechanics to Understand the Greenhouse Effect
The concepts taught in an undergraduate physical chemistry course are directly related to the molecular processes governing climate change, yet the connections between…

An Investigation of the Temperature Dependence of a Monomer−Dimer Equilibrium Using UV−Vis and 1H NMR Spectroscopies
A laboratory experiment in which 1H NMR and UV−vis spectroscopies are applied to probe the temperature dependence of a monomer−dimer equilibrium involving a…

Practical Computational Chemistry Course for a Comprehensive Understanding of Organic, Inorganic, and Physical Chemistry: From Molecular Interactions to Chemical Reactions
Abstract: In all fields of chemistry, it has become essential to use quantum chemical calculations and machine learning for explaining and predicting chemical phenomena.…

Interactive Python Notebooks for Physical Chemistry
These interactive exercises employ the Python programming language to explore a variety of chemical problems related to kinetics, the Maxwell–Boltzmann distribution…

Applying Density Functional Theory to Common Organic Mechanisms: A Computational Exercise
A computational experiment investigating common organic chemistry mechanisms has been developed and implemented in a junior/senior-level physical chemistry laboratory…

What feedstock produces the best biodiesel fuel?
Students synthesize (optional) biodiesel from various feedstocks, consider the fatty acid composition of biodiesel based on the feedstock, and relate fatty acid methyl ester…

High-Resolution Vibration–Rotation Spectrum of CO₂
High resolution CO2 IR absorption spectra at 330K and 360K acquired with a mid-infrared lead-salt diode laser and InSb detector.

HITRAN
HITRAN is an acronym for high-resolution transmission molecular absorption database. HITRAN is a compilation of spectroscopic parameters that a variety of computer codes use…

Statistical Mechanics for Chemistry and Biology
This website hosts jupyter notebooks containing lectures notes and computational content for the “Chem 563 Statistical Mechanics” course, taught at the Department of…

Encouraging Student Engagement by Using a POGIL Framework for a Gas-Phase IR Physical Chemistry Laboratory Experiment
In this experiment, students collect and interpret IR spectra of a diatomic molecule (typically HCl or CO) with varying resolution. Students develop an energy level diagram…

High-Performance Computational Chemistry in Undergraduate Physical Chemistry: Exercises in Homonuclear Diatomic Molecules
Computational chemistry exercises that are designed to be incorporated into an undergraduate physical chemistry course. This activity teaches computational chemistry as it…

Chem Compute
The Chem Compute website allows students to easily access state-of-the-art computational software for free. Our hope is that this will enable faculty to incorporate…

echem: A notebook exploration of quantum chemistry from laptop to HPC
The eChem project features an e-book published as a web page (https://bit.ly/e-chem), collecting a repository of Jupyter notebooks developed for the dual purpose of…

Effect of Methyl Halides on the Luminol Sonochemiluminescence Reaction: An Experimental Approach to Introduce Sonochemistry to Undergraduate Students
The rate of the sonochemiluminescence reaction of luminol in alkaline medium can be increased in the presence of carbon tetrachloride, chloroform, and bromoform. The…

How is the melting point of a molecular compound affected by its structure?
Students predict how various factors affect the melting point, and make connections to enthalpy and entropy of fusion. This dry lab has students explore the NIST Chemistry…

Students Thinking Like Physical Chemists Using an Inquiry-Based NMR Experiment
A revised version of a traditional physical chemistry laboratory experiment has been developed to enhance student discussion in the laboratory and to improve students’…

Foregrounding the code: Computational chemistry instructional activities using a highly readable fluid simulation code
Motivated by the need for instructional activities that provide hands-on experience with computer code, a pair of activities were created around a free lightweight (runs on…

MoleCVue
The MoleCVUE consortium is an association of faculty at Primarily Undergraduate Institutions (PUIs) who share the common purpose expressed by our name: Molecular Computation…

Working toward a Paperless Undergraduate Physical Chemistry Teaching Laboratory
The use of electronic formats for obtaining, recording, analyzing, and disseminating data is becoming ubiquitous in classrooms, teaching laboratories, research laboratories…

Computational Chemistry (CHEM 4021/8021) Cramer
Spring Semester 2014 Course Summary: Modern theoretical methods used in study of molecular structure, bonding, and reactivity. Concepts and practical applications.…

KinSim: A Research-Grade, User-Friendly, Visual Kinetics Simulator for Chemical-Kinetics and Environmental-Chemistry Teaching
KinSim is a research-grade, interactive, user-friendly, open-source, and visual software for kinetics modeling of environmental chemistry and other applications. Students…

What Factors Govern the Escapability of a Molecule from a Liquid?
Students explore intermolecular forces through molecular dynamics simulations, providing access to quantities that are not typically experimentally measurable. Using…

Ultrafast Laser Pulse Generation by Mode Locking: Matlab-based Demonstrations
Ultrafast laser spectroscopy is a valuable and increasingly accessible technique for studies of rapid chemical reactions. Critical to ultrafast spectroscopy is the concept…

Chemical Thermodynamics (supplement to Shepherd, et al)
A LibreText Open Educational Resource to accompany the POGIL thermodynamics activities in the book Thermodynamics, Statistical Mechanics & Kinetics: A Guided Inquiry.

Best Practice DFT Protocols for Basic Molecular Computational Chemistry
Nowadays, many chemical investigations can be supported theoretically by routine molecular structure calculations, conformer ensembles, reaction energies, barrier heights…

Anesthesia as a Theme for Context-Based Learning in a Physical Chemistry Short Course
Of the three main subdivisions in chemistry, physical chemistry often presents a challenge when delivered to those not majoring in chemistry or its cognate disciplines. This…

Orbital Explorer and BingOrbital
An online suite of tools that enables inquiry-based active-learning activities to develop students’ representational competence about atomic orbitals. Orbital Explorer is a…

Ensembler: A python package for teaching molecular simulations
Ensembler is a python package that allows fast and easy access to one and two-dimensional model systems simulations. It enables method development using small test systems…

Teaching undergraduate physical chemistry lab with kinetic analysis of COVID-19 in the United States
A physical chemistry lab for undergraduate students described in this report is about applying kinetic models to analyze the spread of COVID-19 in the United States and…

Multivariable Model Fitting as Applied to Air, a Physical Chemistry Experiment
Students in an upper-level physical chemistry course utilized an open-sourced statistical software package to construct models fitted to experimental pressure–volume data.…

Raman Spectroscopy, Group Theory, and Computational Chemistry: A Physical Chemistry Laboratory Experiment on para-Difluorobenzene
An experiment for the undergraduate physical chemistry laboratory is described in which the Raman spectrum of liquid para-difluorobenzene is recorded and assigned. A density…

An Undergraduate Chemistry Lab Exploring Computational Cost and Accuracy: Methane Combustion Energy
Over the past half century, computational chemistry has evolved from a niche field to a ubiquitous pillar of modern chemical research. Driven by the increased demand for…

HCl and DCl IR absorption spectra
PDF, jcamp jdx, and csv files of peak-labeled, high resolution (<0.17 cm\(^{-1}\) ) IR absorption spectra of HCl and DCl. Spectra were collected on a Nicolet Nexus 670 FR-IR…

Mathematical Methods for Molecular Science
Forward: It is widely acknowledged that the traditional calculus sequence required of most molecular science majors, consisting of a year of differential and integral…

Google Colab and Virtual Simulations: Practical e-Learning Tools to Support the Teaching of Thermodynamics and to Introduce Coding to Students
Various studies have reported the versatility and great scope of programming tools in all areas of knowledge. Coding is generally of paramount importance to chemistry…

Multiphase Kinetic Multilayer Model Interfaces for Simulating Surface and Bulk Chemistry for Environmental and Atmospheric Chemistry Teaching
This paper presents MATLAB user interfaces for two multiphase kinetic models: the kinetic double-layer model of aerosol surface chemistry and gas–particle interactions…

The Devil in the Details: What Everybody Should Know When Running DFT Calculations
Density functional theory (DFT) has rapidly became the method of choice for the calculation of the electronic structure of atoms and molecules in both the teaching and the…

Falstad Teaching Applets
These are some educational applets to help visualize various concepts in math, physics, [chemistry,] and engineering. They were originally written in Java, but they’ve…

Introduction to Machine Learning for chemists: An undergraduate course using Python notebooks for visualization, data processing, data analysis, and data modeling
Machine Learning, a subdomain of Artificial intelligence, is a pervasive technology that would mold how chemists interact with data. Therefore, it is a relevant skill to…

Analysis of the Learning-Centeredness of Physical Chemistry Syllabi
Abstract: Students’ negative perceptions of physical chemistry courses are well-known and are likely impacting their learning and performance in this upper-division course…

Development of an interdisciplinary conceptual conservation of energy theme for use in undergraduate physics, chemistry, and biology courses
An ongoing need exists for the creation of interdisciplinary working groups in the sciences and development of pedagogical approaches to content themes that tie together…

Machine learning for functional group identification in vibrational spectroscopy: A pedagogical lab for undergraduate chemistry students
Abstract: Techniques from the branch of artificial intelligence known as machine learning (ML) have been applied to a wide range of problems in chemistry. Nonetheless, there…

Teaching Enzyme Catalysis Using an Open Source Framework for Interactive Molecular Dynamics in Virtual Reality
The reemergence of virtual reality (VR) in the last few years has led to affordable commodity hardware that can offer new ways to teach, communicate and engage with…

Free and Open Source Software for Computational Chemistry Education
Long in the making, computational chemistry for the masses is finally here. Our brief review on free and open source software (FOSS) packages points out the existence of…

The physics and the chemistry of the heat pad
Flexing a metallic disk triggers the crystallization of the supercooled sodium acetate solution contained in commercial heat pads. Many mechanisms have been proposed to…

Pandas GUI
This package provides GUI tools to help the user construct Pandas and Python expressions to create things such as new calculated columns, plots or fits. The tools are meant…

VIPEr Virtual Inorganic Pedagogical Electronic Resource: A community for teachers and students of inorganic chemistry
A Community of Practice for Improving Inorganic Chemical Education

A first encounter with the Hartree-Fock self-consistent-field method
This paper is intended to serve as a bridge between introductory textbooks on quantum mechanics, which typically do not cover the Hartree-Fock self-consistent-field method…

Experimental determination of the Boltzmann constant: An undergraduate laboratory exercise for molecular physics or physical chemistry
This article describes an undergraduate laboratory exercise that uses optical spectroscopy to determine the magnitude and the uncertainty of the Boltzmann constant kb. The…

A Tale of Two Molecules: How the Heat Capacities of N\(_2\)(g) and F\(_2\)(g) Differ At High Temperature and Why Naïve Expectations Fail to Explain These Differences: A Spreadsheet Exercise for Physical Chemistry Students
A spreadsheet-based exercise for students is described in which they are challenged to explain and reproduce the disparate temperature dependencies of the heat capacities of…

PyTherm applied thermodynamics
This is our project of open source computational resources for students of Applied Thermodynamics. Our target audience are students that may not yet know what Python is, so…

When the Kitchen Turns into a Physical Chemistry Lab
We present our experience with transferring a four-day photometry and dye-adsorption laboratory experiment to the kitchens of students of Applied Thermodynamics from our…

Project-Based Experiment in a Physical Chemistry Teaching Laboratory: Ion Effects on Caffeine Partitioning Thermodynamics
The Hofmeister series is a recurring trend that ranks ions’ abilities to influence various aqueous processes in solution. Herein, a set of project-based experiments was…

Interactive Explorations for Teaching and Learning Quantum Dynamics
While the research field of quantum dynamics (QD) benefits from advances in modern computational power, the educational field of QD paradoxically does not. We have developed…

An Upper Level Laboratory Exercise to Explore Computational Predictions of Regiochemistry in Electrophilic Aromatic Substitution
Electrophilic aromatic substitution (EAS) represents an important class of reactions taught in the undergraduate organic chemistry curriculum. The EAS reaction of benzene…

QuVis: The Quantum Mechanics Visualisation Project
QuVis is a collection of research-based interactive simulations for the learning and teaching of quantum mechanics concepts ranging from the advanced high school level to…

Comprehensive Physical Chemistry Learning Based on Blended Learning: A New Laboratory Course
The COVID-19 pandemic has led to an increasing amount of research on redesigning educational models. This paper describes the contents of a new laboratory course on physical…

PhET Interactive Simulations
From the Wikipedia description: PhET Interactive Simulations, a project at the University of Colorado Boulder, is a non-profit open educational resource project that creates…

Teaching Programming across the Chemistry Curriculum
Incorporating Necessary Skills for Research and Career Success. Programming and computational science is an essential part of chemistry, yet some curricula still do not…

Kolasinski’s Physical Chemistry YouTube Channel
This channel contains video tutorials to support students who are studying physical chemistry. These tutorials cover statistical mechanics, thermodynamics, electrochemistry…

TMP Chem YouTube Channel
The goal of TMP Chem is to provide free, high-quality physical chemistry study resources to anyone, anywhere.

Computational templates for introductory nuclear science using MathCad
Computational templates used to teach an introductory course in nuclear chemistry and physics at Washington University in St. Louis are presented in brief. The templates…

An Introduction to Python for Chemistry
An open-source project to develop an introductory textbook covering all aspects of Python programming for chemistry students (at all career positions).

pylj: python library for atomistic simulations
From the website:

Python in Chemistry
The pythoninchemistry pages are a series of resources for students and educators alike. They aim to combine an introduction to the Python programming language with an…

Conversations among Physical Chemists: Strategies and Resources for Remote Teaching and Learning Catalyzed by a Global Pandemic
Abstract

Using Familiar and New Assessment Tools in Physical Chemistry Courses During COVID-19
A fast track into online teaching in response to the COVID-19 crisis resulted in the author learning to use online platforms and tools to teach thermodynamics and quantum…

Faculty beliefs about the purposes for teaching undergraduate physical chemistry courses
We report the results of a phenomenographic analysis of faculty beliefs about the purposes for teaching upper-division physical chemistry courses in the undergraduate…

How Is The Freezing Point Of A Binary Mixture Of Solids Related To The Composition Of The Mixture?
Solid mixtures have important “real-world” applications. Mixtures of lead and tin are used as solder to make jewelry, to connect copper pipes for plumbing, or to connect…

Chem 1000: Mathematics for Chemistry
This course is intended for sophomore and junior chemistry majors with a background of some calculus to prepare for physical and analytical chemistry courses. It presents…

Data Driven Exercises
The exercises are designed to provide supplemental exposure to select topics that are encountered in the chemistry curriculum. An attempt has been made to keep the exercises…

ESCIP: Enhancing Science Courses by Integrating Python
ESCIP is a collaborative dedicated to providing easy access to Jupyter Notebooks for chemistry, physics and astronomy education. We aim to build faculty networks and…

Thermodynamics, Statistical Mechanics & Kinetics: A Guided Inquiry
The activities presented guide students through a wide variety of topics found in a typical undergraduate treatment of Thermodynamics, Statistical Mechanics, and Kinetics.…

Spreadsheet-Based Program for Simulating Atomic Emission Spectra
A simple Excel spreadsheet-based program for simulating atomic emission spectra from the properties of neutral atoms (e.g., energies and statistical weights of the…

Chemtube3d
ChemTube3D contains interactive 3D chemistry animations and structures, with supporting information, for students studying some of the most important topics in advanced…

PSI4 Education
Psi4Education is the education and outreach program of Psi4, the free, open-source quantum chemistry software package. We offer a suite of free, open-source lab activities…

Beer foam kinetics
Surely an important application of kinetic models is to understand the fate of the beer head on a pint. An effective model can be developed for a fermentation process (a…

Virtual HeNDI Spectrometer
This virtual Helium NanoDroplet Isolation (HeNDI) spectrometer simulates the infrared spectra of OCS molecules in liquid helium droplets. The low temperature of the droplets…

Scientific Computing for Chemists
An online text used for a Scientific Computing chemistry course[1] intended to teach undergraduate chemistry students basic coding in Python and Jupyter Notebooks and…

Chemistry demonstration videos
Introductory contexts for an online physical chemistry course.

NMR spectra of 2,4-pentanedione keto-enol
NMR spectra of 2,4-pentanedione in various solvents (acetone, C6D6, C6D12, CD3CN, CDCl3, DMSO-d6) and at different temperatures in one solvent. Spectra are in PDF format…

Articles related to virtual/remote laboratory instruction
Compiled by Mary Emenike, submitted by Mark Muñiz, Rutgers University.

What Does the Fluorescence Spectrum of an Excimer Tell You About Its Thermodynamics?
Timing: This experiment takes two or three lab periods, each at least three hours long.

How does a molecule’s elecronic state affect its acidity?
When a molecule absorbs light, the electron density rearranges, and the molecular geometry changes. Students can observe changes in the acidity of β-naphthol after…

What Are the Kinetic Parameters of a Heterogeneous Reaction?
Students extend prior experience with chemical kinetics to the heterogeneous process of the oxidation of solid magnesium by dilute hydrochloric acid. Experimental design is…

Climate Literacy and Energy Awareness Network (CLEAN)
The CLEAN Collection of Climate and Energy Educational Resources A collection of 700+ free, ready-to-use learning resources rigorously reviewed by educators and scientists…

Comparing the Morse potentials of several diatomics
This Jupyter notebook has been used in a classroom setting to

CO₂ IR absorption spectra
Spreadsheets with IR absorption spectra of ν1 and ν2 of CO₂. Supplemental information for the Journal of Chemical Education article “Total Chemical Footprint of an…

Raman spectra of cis- and trans-1,2-dichloroethene
Raman spectra of cis- and trans-1,2-dichloroethene. Neat liquid, through glass vial with JASCO NRS3100 confocal Raman spectrometer. Excitation wavelength 785nm.

Are the molecules that make a solution red big or small?
Students typically learn fundamental concepts of absorption spectroscopy, such as Beer’s Law, in their first chemistry courses. This experiment takes a classic experiment…

POGIL-PCL
We want the student goal in the Physical Chemistry lab to be learning how physical chemistry is done. Unfortunately, most students experience a laboratory where their goal…

What is this experiment about?
Experiments for physical chemistry lab courses often address concepts and systems that students can rely on applying what they’ve seen previously instead of learning how to…

Carbon monoxide IR absorption spectra
CSV and xlsx data files of CO carbon monoxide IR absorption spectra at several resolutions. Recorded at a POGIL-PCL workshop hosted by UT-Austin.

Solving Common Introductory Quantum Mechanics Problems using Sympy
This Jupyter notebook show basic examples for quantum calculations encountered in undergraduate physical chemistry course. The purpose of this notebook is not to explain the…

POGIL
POGIL is an acronym for Process Oriented Guided Inquiry Learning. The POGIL approach has two broad aims: to develop content mastery through student construction of their own…

Using Computational Methods To Teach Chemical Principles
While computational chemistry methods are usually a research topic of their own, even in the undergraduate curriculum, many methods are becoming mainstream and can be used…

Chemistry Student Success: A Field-Tested, Evidence-Based Guide
We have organized the book into four related sections around the main theme of pedagogical practices to support student success in chemistry. In “Section 1: Enhancing…

Resources for Teaching Your Chemistry Class Online: ACS JChemEd
In support of the dedicated educators who are meeting the challenge of keeping their students’ chemistry education going, while schools are closed to slow the spread of the…

Quantum Chemistry & Spectroscopy: A Guided Inquiry
Quantum Chemistry & Spectroscopy: A Guided Inquiry was developed to facilitate more student-centered classroom instruction of physical chemistry. Based on principles…

Royal Society of Chemistry Higher Education Resources
RSC repository of teaching materials. The following categories are represented:

PhotoChemCAD Database of Absorption and Fluorescence Spectra of >300 Common Compounds
Search spectra by compound name or structure. Absorption and emission spectra downloadable in text format. Fluorescence quantum yields available for many compounds.

The principles of tomorrow’s university
In the 21st Century, research is increasingly data- and computation-driven. Researchers, funders, and the larger community today emphasize the traits of openness and…

Teaching and Learning with Jupyter
This handbook is for any educator teaching a topic that includes data analysis or computation in order to support learning. It is not just for educators teaching courses in…

Engaging Students in Physical Chemistry
This book reflects the diversity of physical chemistry experiences of the authors themselves. Some chapters provide suggestions to increase engagement by providing new…

Using Python to Explore the Morse Potential
Inspired by Exploring the Morse Potential, T. Zielenski, J. Chem. Ed., 1998, 75 (9), 1191 DOI: 10.1021/ed075p1191.1
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