**Chapter 6**

[19] Borghi G, Ferretti A, Nguyen NL, Dabo I, Marzari N. Koopmanscompliant functionals and their performance against reference molecular data. Physical Review B.

*Cheminformatics and Its Applications*

American Chemical Society. 1999;**121**:

[29] Chattaraj PK, Chakraborty A, Giri S. Net electrophilicity. Journal of Physical

[30] Lipinski CA, Lombardo F, Dominy BW, Feeney PJ. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Advanced Drug Delivery Reviews.

[31] Leeson P. Drug discovery: Chemical beauty contest. Nature. 2012;**481**(7382):

[28] Gázquez JL, Cedillo A, Vela A. Electrodonating and electroaccepting powers. Journal of Physical Chemistry

A. 2007;**111**(10):1966-1970

Chemistry A. 2009;**113**(37):

1922-1924

10068-10074

2001;**46**:3-26

455-456

[20] Dabo I, Ferretti A, Poilvert N, Li Y, Marzari N, Cococcioni M. Koopmans' condition for density-functional theory. Physical Review B. 2010;**82**(11):115121

[21] Kar R, Song J-W, Hirao K. Longrange corrected functionals satisfy Koopmans' theorem: Calculation of correlation and relaxation energies. Journal of Computational Chemistry.

[22] Salzner U, Baer R. Koopmans' springs to life. The Journal of Chemical

[23] Vanfleteren D, Van Neck D, Ayers PW, Morrison RC, Bultinck P. Exact ionization potentials from wavefunction asymptotics: The extended Koopmans' theorem, revisited. The Journal of Chemical Physics. 2009;**130**(19):194104

[24] Weigend F, Ahlrichs R. Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy. Physical Chemistry Chemical Physics. 2005;**7**:

[25] Weigend F. Accurate Coulombfitting basis sets for H to R. Physical Chemistry Chemical Physics. 2006;**8**:

[26] Marenich AV, Cramer CJ, Truhlar DG. Universal solvation model based on solute electron density and a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions. Journal of Physical Chemistry

[27] Parr RG, Szentpaly LV, Liu SB. Electrophilicity index. Journal of the

Physics. 2009;**131**(23):231101

2014;**90**(7):1

2013;**34**(11):958-964

3297-3305

1057-1065

**82**

B. 2009;**113**:6378-6396
