MoleCVUE Resources

Activities

Computational activities are grouped by chemistry course and listed in reverse chronological order. The software in instruction materials is denoted by the following key. Generally speaking, most electronic structure packages are interchangeable for these activities. 

Computational handout key: A = ADF, Ad = Autodock, Am = AMBER, C= CAChe, E = Excel, F = FORTRAN, G = Gaussian, Ga = GAMESS, H = HyperChem, M = MOPAC, P = Python, Q = Q-Chem, S = Spartan, T = Tinker, W = WebMO

Collections

• • ADF Teaching materials - Exercises for ADF

  • AMBER teaching materials - Demonstrations for educators

  • Computational Chemistry for Chemistry Educators: Laboratory Activities - Activities with handouts tailored to many software suites

  • How can I use Gaussian in my Chemistry Class? - James B. Foresman's classroom and laboratory resources

  • Psi4Education - Laboratories using Psi4 

  • SUNY College at Oneonta, - Two experiments for a non-majors liberal arts chemistry course, W

  • Virtual Inorganic Pedagogical Electronic Resource (VIPEr) - Inorganic pedagogy resources, including computational chemistry activities

Secondary School Chemistry

• • Using Computational Chemistry Activities To Promote Learning and Retention in a Secondary School General Chemistry Setting 5/2014, G

  • North Carolina High School Computational Chemistry Server - Designed for high school students, these activities could also be useful in non-specialist or introductory courses.

Analytical Chemistry

• • Integrating a Smartphone and Molecular Modeling for Determining the Binding Constant and Stoichiometry Ratio of the Iron(II)–Phenanthroline Complex: An Activity for Analytical and Physical Chemistry Laboratories 8/2016, M

  • Using Mathematical Software To Introduce Fourier Transforms in Physical Chemistry To Develop Improved Understanding of Their Applications in Analytical Chemistry 11/2015

  • Using Free Computational Resources To Illustrate the Drug Design Process in an Undergraduate Medicinal Chemistry Course 2/2015

  • “Recharging” Group Electronegativities: Computational Chemistry as a Tool for Estimating Electronegativity 5/2011, G

  • Visualization Exercises with Fullerenes, Nanotubes and Nanoparticles: From NanoGears and Quantum Computers to Protein Folding and Neutrinos 4/2007, S

  • Determination of the Acid Dissociation Constant of Fluorescein and Its Derivatives through Visible Absorption Techniques 11/2002

Biochemistry

• • Utilizing Mechanistic Cross-Linking Technology To Study Protein–Protein Interactions: An Experiment Designed for an Undergraduate Biochemistry Lab 2/2017

  • An Introductory Classroom Exercise on Molecular Model Building and Energy Minimization: Students’ Approaches and Difficulties 11/2015, H

  • Guided Inquiry Learning to Teach Undergraduates Computational Aspects of Antibiotics 12/2014

  • Demonstrating Rational Drug Design using Free Docking Software 9/2013, Ad

  • Prediction of log P: ALOGPS Application in Medicinal ChemistryEducation 10/2011

  • Integrating Computational Chemistry into a Project-Oriented Biochemistry Laboratory Experience: A New Twist on the Lysozyme Experiment 11/2001, H

  • An Integrated Biochemistry Laboratory, Including Molecular Modeling 11/1996

General Chemistry

• • Computational Chemistry Experiments for a General Chemistry Course 12/2016, G

  • Computational Chemistry Laboratory: Calculating the Energy Content of Food Applied to a Real-Life Problem 12/2014, H

  • Prediction and Modeling of Molecular Structure:An Exercise in Levels of Modeling for Students in General Chemistry 10/2014, G

  • Exploration of Thermochromic Materials Using Experimental and Theoretical Infrared and UV–Visible Spectroscopy 5/2014, S

  • Buret Experiment to Explore Correlations between Physical and Chemical Properties of Alcohols and Salt Solutions 5/2014, S

  • Introductory Molecular Orbital Theory: An Honors General Chemistry Computational Lab As Implemented Using Three-Dimensional Modeling Software 9/2012, Ga

  • Introducing the Practical Aspects of Computational Chemistry to Undergraduate Chemistry Students 8/2007, G

  • A Program of Computational Chemistry Exercises for the First-Semester General Chemistry Course 2/2004, S

  • Exploring Atomic and Molecular Orbital in Freshman Chemistry using Computational Chemistry 9/2003, H

Inorganic Chemistry

• • Teaching Inorganic Photophysics and Photochemistry with Three Ruthenium(II) Polypyridyl Complexes: A Computer-Based Exercise 11/2015, G

  • A Computational Approach to Walsh Correlation Diagrams for the Inorganic Chemistry Curriculum 5/2012, S

  • Identifying the Isomers of Octahedral Complexes with 119Sn and 207Pb NMR Spectroscopy: A Computational Exercise 12/2010, S

  • Integrating Molecular Modeling with Semiempirical Quantum Mechanical Calculations into the Upper-Level Inorganic Chemistry Course 12/1998, H

Organic Chemistry

• • Computational Chemistry Experiments for an Organic Chemistry Course 1/2021, G

  • Isobutylene Dimerization: A Discovery-Based Exploration of Mechanism and Regioselectivity by NMR Spectroscopy and Molecular Modeling 4/2018, Q

  • Molecular Modeling of an Electrophilic Addition Reaction with “Unexpected” Regiochemistry 4/2017, S

  • Deeper Analysis of the EAS Nitration of Bromobenzene: A Computational and Spectroscopic Study for the Undergraduate Organic Laboratory 8/2016, G, W

  • Integration of Computational Chemistry into the Undergraduate Organic Chemistry Laboratory Curriculum 2/2016, G

  • Using 3D Printing to Model Steric Interactions 1/2016, G

  • A Computational Question-Driven Exercise on IR Theory 11/2015, W

  • Reassigning the Structures of Natural Products Using NMR Chemical Shifts Computed with Quantum Mechanics: A Laboratory Exercise 11/2014, G

  • Computational Chemistry in the Undergraduate Laboratory: A Mechanistic Study of the Wittig Reaction 10/2014, H

  • Modeling SN2 and E2 Reaction Pathways and Other ComputationalExercises in the Undergraduate Organic Chemistry Laboratory 8/2013, S

  • Interrelating Conjugation, Aromaticity, and the Acid-Base Chemistry of Aromatics via a Computational Question-Driven Exercise 2/2013, S

  • Molecular Orbital Analysis of Diels-Alder Reactions: A Computational Experiment For An Advanced Organic Chemistry Course 1/2010, G, W

  • A Sequence of Linked Experiments, Suitable for Practical Courses of Inorganic, Organic, Computational Chemistry, and NMR Spectroscopy 6/2006, G

  • The Transformation of Santonic Acid into g-Metasantonin: A Challenging Chemical Puzzle for Advanced Undergraduate Organic Chemistry Students 10/2003, S

  • Voltammetric Reductions of Ring-Substituted Acetophenones. 3. A Collaborative Sophomore-Level Molecular Modeling Exercise Correlating Experimental and Theoretical Electrochemical and Spectroscopic Data 1/2003, S

  • Using Molecular Modeling in the Organic Chemistry Course for Majors 8/2002, C

  • Fun with Computational Chemistry: Solving Spectral Problems Using Computed 13C NMR Chemical Shifts. A Comparison of Empirical and Quantum Mechanical Methods 5/2002, G

  • The Dienone–Phenol Rearrangement of Santonin: A Comprehensive Laboratory Experiment for Advanced Undergraduate Organic Chemistry Students 7/2001, S

  • Asymmetric Reduction of Acetophenone with (-)-b-chlorodiisopinocampheylborane, and Derivatization with (-)-Menthyl Chloroformate. An Undergraduate Organic Synthesis, GC Analysis, and Molecular Modeling Project. 8/1998, S

  • Reductive Amination of Pyruvate Esters: A Microscale Synthesis of N-Benzylalanine Esters 6/1998, C

Physical Chemistry

• • Practical Computational Chemistry Course for a Comprehensive Understanding of Organic, Inorganic, and Physical Chemistry: From Molecular Interactions to Chemical Reactions 1/2023, course website

  • Vibrational Spectroscopy of Hexynes: A Combined Experimental and Computational Laboratory Experiment 5/2018, G 

  • Teaching the Growth, Ripening, and Agglomeration of Nanostructures in Computer Experiments 7/2017

  • A Python Program for Solving Schrödinger’s Equation in Undergraduate Physical Chemistry 4/2017, P

  • Let Students Derive, by Themselves, Two-Dimensional Atomic and Molecular Quantum Chemistry from Scratch 10/2016, E

  • Interactively Applying the Variational Method to the Dihydrogen Molecule: Exploring Bonding and Antibonding 8/2016, P

  • Exploring Do-It-Yourself Approaches in Computational Quantum Chemistry: The Pedagogical Benefits of the Classical Boys Algorithm 8/2015, F

  • Using an Advanced Computational Laboratory Experiment To Extend and Deepen Physical Chemistry Students’ Understanding of Atomic Structure 2/2015

  • Walsh Diagrams: Molecular Orbital and Structure Computational Chemistry Exercise for Physical Chemistry 2/2015, S

  • Introduction to Density Functional Theory: Calculations by Hand on the Helium Atom 11/2014

  • New Computational Physical Chemistry Experiments: Using POGIL Techniques with ab Initio and Molecular Dynamics Calculations 10/2014, G, T

  • Particle in a Disk: A Spectroscopic and Computational Laboratory Exercise Studying the Polycyclic Aromatic Hydrocarbon Corannulene 8/2014, G

  • Dissociation of the Ethyl Radical: An Exercise in Computational Chemistry 7/2014, G, W

  • Using a Spreadsheet To Solve the Schrödinger Equations for the Energies of the Ground Electronic State and the Two Lowest Excited States of H2 5/2014, E

  • Exploring the Nature of the H2 Bond. 1. Using Spreadsheet Calculations To Examine the Valence Bond and Molecular Orbital Methods 10/2013, E

  • Solvent Effects on Electronic Absorption: Positive and Negative Solvatochromism 5/2013, G

  • A Computational Experiment on Single-Walled Carbon Nanotubes 3/2013, G

  • On the Least-Squares Fitting of Slater-Type Orbitals with Gaussians: Reproduction of the STO-NG Fits Using Microsoft Excel and Maple 9/2012, E

  • Quantum Chemistry: Restricted Hartree-Fock SCF Calculations Using Microsoft Excel 1/2008, E

  • A Simple Pulse-Probe Experiment Based on Photochromism 12/2002, S

  • A Classical and Quantum Chemical Analysis of Gaseous Heat Capacity 5/2002

  • Ab Initio Calculations of NMR Parameters for Diatomic Molecules. An Exercise in Computational Chemistry 1/2001, G

  • Collaborative Physical Chemistry Projects Involving ComputationalChemistry 2/2000, C, G

  • Atomic Variational Calculations: Hydrogen to Boron 3/1999

  • Linear Water: Would We be Swimming in it? 10/1998

  • Evaluating Experiment with Computation in Physical Chemistry: The Particle-In-A-Box Model with Cyanine Dyes 10/1997, H

  • The Gaussian programs as a teaching tool: A case study on molecular hydrogen calculations 7/1992, G