1
J. M. Goodman, Chemical applications of molecular modelling, Royal Society of Chemistry, Cambridge, 1998.
2
F. Jensen, Introduction to computational chemistry, John Wiley & Sons, Chichester, 2nd ed., 2007.
3
D. Frenkel and B. Smit, Understanding molecular simulation: from algorithms to applications, Academic Press, San Diego, Calif, 2nd ed., 2002, vol. v. 1.
4
D. Frenkel and B. Smit, Understanding molecular simulation: from algorithms to applications, Academic Press, Amsterdam, Third edition., 2023.
5
D. Frenkel, B. Smit and M. A. Ratner, Physics Today, DOI:10.1063/1.881812.
6
P. Bladon, J. E. Gorton and R. B. Hammond, Molecular modelling: computational chemistry demystified, RSC Publishing, Cambridge, 2012.
7
TACC 2012 (2012 Pavia, Italy), Theory and applications in computational chemistry, American Institute of Physics, Melville, N.Y, 2012.
8
G. V. Lau, P. A. Hunt, E. A. Müller, G. Jackson and I. J. Ford, The Journal of Chemical Physics, DOI:10.1063/1.4935198.
9
G. A. Tribello, B. Slater and C. G. Salzmann, Journal of the American Chemical Society, 2006, 128, 12594–12595.
10
S. L. Price and S. M. Reutzel-Edens, Drug Discovery Today, 2016, 21, 912–923.
11
R. J. Silbey, in Physical chemistry, Wiley, Hoboken, N.J., 4th ed., 2005.
12
P. W. Atkins, J. De Paula and J. Keeler, Atkins’ Physical chemistry, Oxford University Press, Oxford, United Kingdom, Twelfth edition., 2023.
13
P. Deglmann, A. Schäfer and C. Lennartz, International Journal of Quantum Chemistry, 2015, 115, 107–136.
14
A. R. Leach, Molecular modelling: principles and applications, Pearson/Prentice Hall, Harlow, England, Second edition., 2001.
15
P. W. Atkins, J. De Paula and R. Friedman, Quanta, matter, and change: a molecular approach to physical chemistry, Oxford University Press, Oxford, 2009.
16
S. Arndt, G. Laugel, S. Levchenko, R. Horn, M. Baerns, M. Scheffler, R. Schlögl and R. Schomäcker, Catalysis Reviews, 2011, 53, 424–514.
17
L. Ackermann, J. D. Gale and C. R. A. Catlow, The Journal of Physical Chemistry B, 1997, 101, 10028–10034.
18
C. R. A. Catlow, Philosophical Transactions: Mathematical, Physical and Engineering Sciences, 2005, 363, 913–936.
19
M.-A. D. Stiakaki, A. C. Tsipis, C. A. Tsipis and C. E. Xanthopoulos, Journal of the Chemical Society, Faraday Transactions, DOI:10.1039/ft9969202765.
20
D. O. Scanlon, A. Walsh, B. J. Morgan, M. Nolan, J. Fearon and G. W. Watson, Journal of Physical Chemistry C, 2007, 111, 7971–7979.
24
A. M. Ganose and D. O. Scanlon, J. Mater. Chem. C, 2016, 4, 1467–1475.