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. Computational science.
4
D. Frenkel and B. Smit, Understanding molecular simulation: from algorithms to applications, Academic Press, San Diego, 1996.
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
Theory and Applications in Computational Chemistry, http://www.tacc2012.org/Proceedings.html.
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, R. A. Alberty, M. G. Bawendi and R. A. Alberty, in Physical chemistry, Wiley, Hoboken, N.J., 4th ed., 2005.
12
P. W. Atkins and J. De Paula, Atkins’ physical chemistry, Oxford University Press, Oxford, Tenth edition., 2014.
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, 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, S. A. French, A. A. Sokol and J. M. Thomas, 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.
21
The Nobel Prize in Chemistry 1998 - Summary, http://www.nobelprize.org/nobel_prizes/chemistry/laureates/1998/advanced.html.
22
23
24
A. M. Ganose and D. O. Scanlon, J. Mater. Chem. C, 2016, 4, 1467–1475.