Reading List

In general, you’re encouraged to read papers based on your own research interests and projects. Here are some recommended readings to support your work in our lab.

Quantum Chemistry

  • Exploring Chemistry with Electronic Structure Methods. Gaussian, Inc., 2015, 3rd ed., Wallingford, CT.

  • Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory. Dover Publications, 1996, New York.

Organic Chemistry

  • Organic Chemistry. Oxford University Press, 2012, 2nd ed., London.

Computational Catalysis

  • How to Conceptualize Catalytic Cycles? The Energetic Span Model. Acc. Chem. Res., 2011, 44, 2, 101–110. Link to paper

  • Computing Organic Stereoselectivity – from Concepts to Quantitative Calculations and Predictions. Chem. Soc. Rev., 2016, 45, 6093-6107. Link to paper

Thermochemistry

  • Thermochemistry in Gaussian

  • Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries. J. Chem. Theory Comput., 2010, 6, 9, 2872-2887. Link to paper

Distortion Interaction / Activation Strain Model

  • Distortion/Interaction Energy Control of 1,3-Dipolar Cycloaddition Reactivity. J. Am. Chem. Soc., 2007, 129, 35, 10646-10647. Link to paper

  • Analyzing Reaction Rates with the Distortion/Interaction-Activation Strain Model. Angew. Chem. Int. Ed., 2017, 56, 34, 10070-10086. Link to paper

  • Understanding Reactivity with Kohn–Sham Molecular Orbital Theory: E2–SN2 Mechanistic Spectrum and Other Concepts. J. Comput. Chem., 1999, 20, 1, 114-128. Link to paper

  • The Activation Strain Model and Molecular Orbital Theory: Understanding and Designing Chemical Reactions. Chem. Soc. Rev., 2014, 43, 4953-4967. Link to paper

  • The Activation Strain Model and Molecular Orbital Theory. Wiley Interdiscip. Rev. Comput. Mol. Sci., 2015, 5, 4, 324-343. Link to paper