LiteratureReviews

This repository contains notes on a selection of quantum chemistry (and related theory) literature. The class discussions are summarized in this repositorie's Wiki. The repo also includes a collection of BibTeX files that have been prepared by students in the class that provide individual annotated bibliographies.

The list below tabulates the set of papers discussed by the class, the lead presenter, and the assigned scribe. The lead presenter provides the first draft Wiki entry and presents that perspective to the class to initialize group discussion. The scribe takes care to appropriately modify the draft Wiki entry to fully capture the class's discussion of the paper.

• 5/1/2019 | Scribe: H. Hong

  • J. D. Gezelter, "Open Source and Open Data Should Be Standard Practices", J. Phys. Chem. Lett. 6, 1168-1169 (2015). DOI: 10.1021/acs.jpclett.5b00285.
  • A. I. Krylov, J. M. Herbert, F. Furche, M. Head-Gordon, P. J. Knowles, R. Lindh, F. R. Manby, P. Pulay, C.-K. Skylaris, and H.-J. Werner, "What Is the Price of Open-Source Software?", J. Phys. Chem. Lett. 6, 2751-2754 (2015). DOI: 10.1021/acs.jpclett.5b01258.

• 3/20/2019 | Scribe: J. Cantrell

  • M. Head-Gordon, J. A. Pople, and M. J. Frisch, "MP2 Energy Evaluation by Direct Methods", Chem. Phys. Lett. 153, 503-506 (1988). DOI: 10.1016/0009-2614(88)85250-3.
    • Lead Presenter: TBA

• 3/13/2019 | Scribe: K. Ranka

  • E. R. Davidson, "The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices", J. Comput. Phys. 17, 78-84 (1975). DOI: 10.1016/0021-9991(75)90065-0.
    • Lead Presenter: H. Hong

• 3/6/2019 | Scribe: A. Khanna

  • J. Almlöf, K. Faegri, and K. Korsell, "Principles for a direct SCF approach to LICAO–MOab‐initio calculations", J. Comput. Chem. 3, 385–399 (1982). DOI: 10.1002/jcc.540030314.

• 2/27/2019 | Scribe: B. Harding

  • P. Pulay, "Convergence acceleration of iterative sequences. the case of scf iteration", Chem. Phys. Lett. 73, 393-398 (1980). DOI: 10.1016/0009-2614(80)80396-4.

• 2/20/2019 | Scribe: V. Martinetto

  • R. Hoffmann, S. Shaik, S., and P. C. Hiberty, "A Conversation on VB vs MO Theory: A Never-Ending Rivalry?", Acc. Chem. Res. 36, 750–756 (2003). DOI: 10.1021/ar030162a.
    • Lead Presenter: Y. Gluzman
  • R. Hoffmann, P. v. R. Schleyer, and H. F. Schaefer, "Predicting Molecules—More Realism, Please!", Angew. Chem. Int. Ed. 47, 7164–7167 (2008). DOI: 10.1002/anie.200801206.
    • Lead Presenter: K. Ranka
  • R. Hoffmann, "Editorial: What, Another Nobel Prize in Chemistry to a Nonchemist?", Angew. Chem. Int. Ed. 51, 1734–1735 (2012). DOI: 10.1002/anie.201108514.
    • Lead Presenter: J. Debow
  • R. Hoffmann, "A Claim on the Development of the Frontier Orbital Explanation of Electrocyclic Reactions", Angew. Chem. Int. Ed. 43, 6586–6590 (2004). DOI: 10.1002/anie.200461440.
    • Lead Presenter: A. Zamani

• 2/13/2019 | Scribe: Y. Gluzman

  • B. Chan, J. Deng, and L. Radom, "G4 (MP2)-6x: A cost-effective improvement to G4 (MP2)", J. Chem. Theory Comput. 7, 112–120 (2010). DOI:10.1021/ct100542x.
  • A. P. Scott and L. Radom, "Harmonic Vibrational Frequencies:  An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors" J. Phys. Chem. 100, 16502-16513 (1996). DOI: 10.1021/jp960976r.
  • J. A. Pople, "Electronic states and wave functions associated with orbital energy crossing", Int. J. Quantum Chem. 5(S5), 175–182 (1979). DOI:10.1002/qua.560050823.

• 2/6/2019 | Scribe: Y. Gluzman

  • J. Martin, J. Baker, and P. Pulay,"Comments on the molecular geometry of ferrocene: The dangers of using quantum chemistry programs as black boxes", J. Comp. Chem. 30, 881-883 (2009). DOI: 10.1002/jcc.21106.
    • Lead Presenter: V. Martinetto
  • R. Weber and A. K. Wilson, "Do composite methods achieve their target accuracy?", Comput. Theor. Chem. 1072, 58–62 (2015). DOI: 10.1016/j.comptc.2015.08.015.
    • Lead Presenter: B. Han
  • J. A. Pople, M. Head-Gordon, D. J. Fox, K. Raghavachari, and L. A. Curtiss, "Gaussian‐1 theory: A general procedure for prediction of molecular energies", J. Chem. Phys. 90, 5622-5629 (1989). DOI: 10.1063/1.456415.
    • Lead Presenter: H. Hong

• 1/30/2019 | Scribe: A. Zamani

  • J. A. Pople, "Quantum Chemical Models (Nobel Lecture)", Angew. Chem. Int. Ed. 38, 1894–1902 (1999). DOI: 10.1002/(SICI)1521-3773(19990712)38:13/14<1894::AID-ANIE1894>3.0.CO;2-H.
    • Lead Presenter: A. Khanna
  • E. R. Davidson, "The Right Answer for the Right Reason: My Personal Goal for Quantum Chemistry", Annu. Rev. Phys. Chem. 70, in press (2019). DOI: 10.1146/annurev-physchem-042018-052300.
    • Lead Presenter: B. Harding
  • K. Raghavachari and J. B. Anderson, "Electron Correlation Effects in Molecules", J. Phys. Chem. 100, 12960–12973 (1996). DOI: 10.1021/jp953749i.
    • Lead Presenter: K. Ranka