Tuesday, July 5, 2011

5 Papers every computational chemistry student should read

I have a dream. That every advisor (supervisor) who gets a student to perform a computational chemistry calculation will have them read the following five papers. The papers are from a range of eras and with different emphasis. But, a common theme is the importance of calculations aiding concept development and being aware of the limitations these calculations.
Reading these papers should be like reading the road rules before you get your drivers license.
I list the papers in chronological order.

Present state of molecular structure calculations
C.A. Coulson (1960)
Quantum chemistry and its unachieved missions
Jean-Paul Malrieu (1998)
Is my chemical universe localized or delocalized? is there a future for chemical concepts?
Sason Shaik (2007)
Predicting Molecules - More realism , please!
Roald Hoffmann, Paul Schleyer, and Fritz Schaefer (2008)
Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed
John P. Perdew, Adrienn Ruzsinszky, Lucian Constantin, Jianwei Sun, and Gabor Csonka (2009)

I welcome alternative suggestions. Later I may write more about the individual papers and why I think they are important.


  1. thanks for this. Its 2016, are still going to update this blog?

  2. Hi Unknown,

    Here are some more recent articles that highlight some of the issues about simulations. They come from one of the most respected computational chemistry groups at the forefront of large-molecule simulation (on GPUs). It is interesting to note that the problems com out in force BECAUSE the computational developments allow an approach to larger problems. They are a demonstration that improved computational abilities, reasonably applied, allow a more critical assessment of the methods as they scale up, and can expose their deficiencies:

    DOI: 10.1021/jp4058274 (from 2013)
    arXiv preprint arXiv:1505.05730 (from 2015)
    DOI: 10.1021/ct3006826 (from 2013)