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 <https://pubs.acs.org/doi/10.1021/ar1000956>`_

- Computing Organic Stereoselectivity – from Concepts to Quantitative Calculations and Predictions.
  *Chem. Soc. Rev.*, **2016**, 45, 6093-6107. `Link to paper <https://pubs.rsc.org/en/content/articlelanding/2016/cs/c6cs00573j>`_

Thermochemistry
---------------

- `Thermochemistry in Gaussian <https://gaussian.com/thermo/>`_

- 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 <https://doi.org/10.1021/ct100326h>`_


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 <https://pubs.acs.org/doi/10.1021/ja0734086>`_

- Analyzing Reaction Rates with the Distortion/Interaction-Activation Strain Model.
  *Angew. Chem. Int. Ed.*, **2017**, 56, 34, 10070-10086. `Link to paper <https://onlinelibrary.wiley.com/doi/full/10.1002/anie.201701486>`_

- 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 <https://doi.org/10.1002/(SICI)1096-987X(19990115)20:1%3C114::AID-JCC12%3E3.0.CO;2-L>`_

- The Activation Strain Model and Molecular Orbital Theory: Understanding and Designing Chemical Reactions.
  *Chem. Soc. Rev.*, **2014**, 43, 4953-4967. `Link to paper <https://pubs.rsc.org/en/content/articlelanding/2014/cs/c4cs00055b>`_

- The Activation Strain Model and Molecular Orbital Theory.
  *Wiley Interdiscip. Rev. Comput. Mol. Sci.*, **2015**, 5, 4, 324-343. `Link to paper <https://wires.onlinelibrary.wiley.com/doi/10.1002/wcms.1221>`_