Ackermann, L., J. D. Gale, and C. R. A. Catlow, ‘Interaction of Methane with a [Li] Center on MgO(100):  HF, Post-HF, and DFT Cluster Model Studies’, The Journal of Physical Chemistry B, 101.48 (1997), pp. 10028–34, doi:10.1021/jp972198o
Additional Background Material on the Nobel Prize in Chemistry 1998, Nobel Prize, 1998 <https://www.nobelprize.org/prizes/chemistry/1998/advanced-information/>
Arndt, Sebastian, and others, ‘A Critical Assessment of Li/MgO-Based Catalysts for the Oxidative Coupling of Methane’, Catalysis Reviews, 53.4 (2011), pp. 424–514, doi:10.1080/01614940.2011.613330
Atkins, P. W., Julio De Paula, and Ronald Friedman, Quanta, Matter, and Change: A Molecular Approach to Physical Chemistry (Oxford University Press, 2009)
——, Julio De Paula, and James Keeler, Atkins’ Physical Chemistry, Twelfth edition (Oxford University Press, 2023)
Bladon, Peter, John E. Gorton, and Robert B. Hammond, Molecular Modelling: Computational Chemistry Demystified (RSC Publishing, 2012)
Catlow, C. R. A., ‘Computational Approaches to the Determination of Active Site Structures and Reaction Mechanisms in Heterogeneous Catalysts’, Philosophical Transactions: Mathematical, Physical and Engineering Sciences, 363.1829 (2005), pp. 913–36 <https://www.jstor.org/stable/30039617>
Deglmann, Peter, Ansgar Schäfer, and Christian Lennartz, ‘Application of Quantum Calculations in the Chemical Industry-An Overview’, International Journal of Quantum Chemistry, 115.3 (2015), pp. 107–36, doi:10.1002/qua.24811
Frenkel, Daan, and Berend Smit, Understanding Molecular Simulation: From Algorithms to Applications, 2nd ed (Academic Press, 2002), v. 1, doi:10.1016/B978-0-12-267351-1.X5000-7
——, and Berend Smit, Understanding Molecular Simulation: From Algorithms to Applications, Third edition (Academic Press, 2023), doi:10.1016/C2009-0-63921-0
——, Berend Smit, and Mark A. Ratner, ‘Understanding Molecular Simulation: From Algorithms to Applications’, Physics Today, 50.7 (1997), doi:10.1063/1.881812
Ganose, Alex M., and David O. Scanlon, ‘Band Gap and Work Function Tailoring of SnO                              for Improved Transparent Conducting Ability in Photovoltaics’, J. Mater. Chem. C, 4.7 (2016), pp. 1467–75, doi:10.1039/C5TC04089B
Goodman, Jonathan M., Chemical Applications of Molecular Modelling (Royal Society of Chemistry, 1998)
Jensen, Frank, Introduction to Computational Chemistry, 2nd ed (John Wiley & Sons, 2007)
John Pople Nobel Lecture - HF Methods, Nobel Prize, 1998 <https://www.nobelprize.org/prizes/chemistry/1998/pople/lecture/>
Lau, Gabriel V., and others, ‘Water Droplet Excess Free Energy Determined by Cluster Mitosis Using Guided Molecular Dynamics’, The Journal of Chemical Physics, 143.24 (2015), doi:10.1063/1.4935198
Leach, Andrew R., Molecular Modelling: Principles and Applications, Second edition (Pearson/Prentice Hall, 2001)
Price, Sarah L., and Susan M. Reutzel-Edens, ‘The Potential of Computed Crystal Energy Landscapes to Aid Solid-Form Development’, Drug Discovery Today, 21.6 (2016), pp. 912–23, doi:10.1016/j.drudis.2016.01.014
Scanlon, D.O., and others, ‘Surface Sensitivity in Lithium-Doping of MgO: A Density Functional Theory Study with Correction for on-Site Coulomb Interactions’, Journal of Physical Chemistry C, 111.22 (2007), pp. 7971–79, doi:10.1021/jp070200y
Silbey, Robert J., ‘Part Two: Quantum Chemistry’, in Physical Chemistry, 4th ed (Wiley, 2005)
Stiakaki, Maria-Aglaia D., and others, ‘Theoretical Aspects of Methane Chemisorption on MgO Surfaces. Modelling of Impurity-Induced Trapping of a Hole, Surface Defects and Site Dependence of Methane Chemisorption on (MgO)9,12 Clusters’, Journal of the Chemical Society, Faraday Transactions, 92.15 (1996), doi:10.1039/ft9969202765
TACC 2012 (2012 Pavia, Italy), Theory and Applications in Computational Chemistry (American Institute of Physics, 2012) <https://pubs.aip.org/aip/acp/issue/1456/1>
Tribello, Gareth A., Ben Slater, and Christoph G. Salzmann, ‘A Blind Structure Prediction of Ice XIV’, Journal of the American Chemical Society, 128.39 (2006), pp. 12594–95, doi:10.1021/ja0630902
Walter Kohn Nobel Lecture - DFT, The Nobel Foundation, 1999 <https://www.nobelprize.org/prizes/chemistry/1998/kohn/lecture/>