..

quantum chemistry and beyond

This is a list of papers and other resources relevant to quantum chemistry and related topics. They are sorted by resource type (papers, books, videos, tutorials, etc.) and by topic if necessary. This bibliography does not only include items that I already read or am reading but also what I plan to read but have not yet dedicated time to do so.

Last edited: June 26, 2025.

Textbooks

  1. McQuarrie, D. A.; Simon, J. D. Physical Chemistry: A Molecular Approach; University Science Books, 1997.
  2. Atkins, P.; de Paula, J. Physical Chemistry, 8th ed.; Oxford University Press, 2006.
  3. Griffiths, D. J; Schroeter, D. F. Introduction to Quantum Mechanics, 3rd ed.; Cambridge University Press, 2017.
  4. McQuarrie, D. A. Quantum Chemistry, 2nd ed.; University Science Books, 2008.
  5. Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory; Dover Publications, 1996.
  6. Cramer, C. J. Essentials of Computational Chemistry: Theories and Models, 2nd ed.; John Wiley & Sons, 2004.
  7. Jensen, F. Introduction to Computational Chemistry, 3rd ed.; John Wiley & Sons, 2017.

Literature reviews & Perspectives

  1. Bursch, M; Mewes, J.-M.; Hansen, A.; Grimme, S. Best-practice DFT protocols for basic molecular computational chemistry. Angew. Chem. Int. Ed. 2022, 61 (42), e202205735. DOI: https://doi.org/10.1002/anie.202205735
    • A practical guide to how to do DFT for molecular (i.e. finite size, not crystals) systems to yield the best results.
  2. Grimme, S.; Hansen, A.; Brandenburg, J. G.; Bannwarth, C. Dispersion-corrected mean-field electronic structure methods. Chem. Rev. 2016, 116 (9), 5105–5154. DOI: (https://doi.org/10.1021/acs.chemrev.5b00533)[https://doi.org/10.1021/acs.chemrev.5b00533]
    • A discussion of latest methods to correct for long-range interaction, including dispersion-corrected functionals, semiempirical corrections, and others. Authored by Stefan Grimme and colleagues at the University of Bonn. Grimme himself was integral in the development of some of the most popular semiempirical correction schemes these days.

Original papers

Density Functional Theory (DFT)

  1. Hohenberg, P.; Kohn, W. Inhomogeneous electron gas. Phys. Rev. 1964, 136, B864. DOI: https://doi.org/10.1103/PhysRev.136.B864
    • First cornerstone paper of DFT with the proofs of the two Hohenberg-Kohn theorems.
  2. Kohn, W.; Sham, L. J. Self-consistent equations including exchange and correlation effects. Phys. Rev. 1965, 140, A1133. DOI: https://doi.org/10.1103/PhysRev.140.A1133
    • Second cornerstone paper of DFT with the Kohn-Sham formulation which is the workhorse behind almost all existing DFT applications.
  3. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1997, 77, 3865. DOI: https://doi.org/10.1103/PhysRevLett.77.3865
    • Introducing the PBE functional, one of the most commonly used functionals of the generalized gradient approximation (GGA) family in modern DFT.