60. Heitler W, London F (1927) Reciprocal action of neutral atoms and homopolar combination
according to quantum mechanics. Z Angew Phys 44:455–472
61. Foster JP, Weinhold F (1980) Natural hybrid orbitals. J Am Chem Soc 102:7211–7218
62. Gillespie RJ, Nyholm RS (1957) Inorganic stereochemistry. Quart Rev 11:339–380
63. Woodward RB, Hoffmann R (1970) The conservation of orbital symmetry. Verlag Chemie
GmbH, Academic Press, Weinheim New York
64. Fukui K (1971) Recognition of stereochemical paths by orbital interaction. Acc Chem Res
4:57–64
65. Shaik SS, Hiberty PC (2008) A chemist’s guide to valence bond theory. Wiley-Interscience,
Hoboken
66. Marcus RA (1964) Chemical + electrochemical electron-transfer theory. Annu Rev Phys
Chem 15:155–196
67. Collard K, Hall GG (1977) Orthogonal trajectories of the electron density. Int J Quantum
Chem 12:623–637
68. Bader RFW (1975) Molecular fragments or chemical bonds. Acc Chem Res 8:34–40
69. Matta CF, Boyd RJ (2007) The Quantum theory of atoms in molecules: from solid state to
DNA and drug design. Wiley-VCH, Weinheim
70. Nasertayoob P, Shahbazian S (2008) The topological analysis of electronic charge densities:
a reassessment of foundations. J Mol Struct Theochem 869:53–58
71. Thomas LH (1927) Calculation of atomic fields. Proc Camb Philos Soc 33:542–548
72. Dirac PAM (1930) Exchange phenomena in the Thomas atom. Proc Camb Philos Soc
26:376–385
73. Hohenberg PC, Kohn W (1964) Inhomogeneous electron gas. Phys Rev 136:B864–B871
74. Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation
effects. Phys Rev 140:1133–000
75. Parr RG, Yang W (1989) Density-functional theory of atoms and molecules. Oxford
University Press, New York
76. Parr RG, Yang WT (1995) Density-functional theory of the electronic-structure of molecules.
Annu Rev Phys Chem 46:701–728
77. Geerlings P, Fias S, Boisdenghien Z, De Proft F (2014) Conceptual DFT: chemistry from the
linear response function. Chem Soc Rev 43:4989–5008
78. Parr RG, Donnelly RA, Levy M, Palke WE (1978) Electronegativity—density functional
viewpoint. J Chem Phys 68:3801–3807
79. Parr RG, Pearson RG (1983) Absolute hardness—companion parameter to absolute
electronegativity. J Am Chem Soc 105:7512–7516
80. Parr RG, Yang WT (1984) Density functional-approach to the frontier-electron theory of
chemical-reactivity. J Am Chem Soc 106:4049–4050
81. A tale of many electrons. Nat Mater (2014) 13:913–913
82. Jain A, Hautier G, Moore CJ, Ong SP, Fischer CC, Mueller T, Persson KA, Ceder G (2011)
A high-throughput infrastructure for density functional theory calculations. Comput Mater
Sci 50:2295–2310
83. Lejaeghere K, Van Speybroeck V, Van Oost G, Cottenier S (2014) Error estimates for
solid-state density-functional theory predictions: an overview by means of the ground-state
elemental crystals. Crit Rev Solid State Mater Sci 39:1–24
84. Neugebauer J, Hickel T (2013) Density functional theory in materials science. Wiley
Interdiscip Rev Comput Mol Sci 3:438–448
85. Burke K (2012) Perspective on density functional theory. J Chem Phys 136:150901
86. Cohen AJ, Mori-Sánchez P, Yang W (2008) Insights into current limitations of density
functional theory. Science 321:792–794
87. Noury S, Krokidis X, Fuster F, Silvi B (1999) Computational tools for the electron
localization function topological analysis. Comput Chem 23:597–604
88. Popelier PLA (1996) MORPHY, a program for an automated “atoms in molecules” analysis.
Comput Phys Commun 93:212–240
89. Kohout M (2002) Chemical bonding analysis in direct space. http://www.cpfs.mpg.de/ELF
10 Quantum Chemical Topology Approach …
289
according to quantum mechanics. Z Angew Phys 44:455–472
61. Foster JP, Weinhold F (1980) Natural hybrid orbitals. J Am Chem Soc 102:7211–7218
62. Gillespie RJ, Nyholm RS (1957) Inorganic stereochemistry. Quart Rev 11:339–380
63. Woodward RB, Hoffmann R (1970) The conservation of orbital symmetry. Verlag Chemie
GmbH, Academic Press, Weinheim New York
64. Fukui K (1971) Recognition of stereochemical paths by orbital interaction. Acc Chem Res
4:57–64
65. Shaik SS, Hiberty PC (2008) A chemist’s guide to valence bond theory. Wiley-Interscience,
Hoboken
66. Marcus RA (1964) Chemical + electrochemical electron-transfer theory. Annu Rev Phys
Chem 15:155–196
67. Collard K, Hall GG (1977) Orthogonal trajectories of the electron density. Int J Quantum
Chem 12:623–637
68. Bader RFW (1975) Molecular fragments or chemical bonds. Acc Chem Res 8:34–40
69. Matta CF, Boyd RJ (2007) The Quantum theory of atoms in molecules: from solid state to
DNA and drug design. Wiley-VCH, Weinheim
70. Nasertayoob P, Shahbazian S (2008) The topological analysis of electronic charge densities:
a reassessment of foundations. J Mol Struct Theochem 869:53–58
71. Thomas LH (1927) Calculation of atomic fields. Proc Camb Philos Soc 33:542–548
72. Dirac PAM (1930) Exchange phenomena in the Thomas atom. Proc Camb Philos Soc
26:376–385
73. Hohenberg PC, Kohn W (1964) Inhomogeneous electron gas. Phys Rev 136:B864–B871
74. Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation
effects. Phys Rev 140:1133–000
75. Parr RG, Yang W (1989) Density-functional theory of atoms and molecules. Oxford
University Press, New York
76. Parr RG, Yang WT (1995) Density-functional theory of the electronic-structure of molecules.
Annu Rev Phys Chem 46:701–728
77. Geerlings P, Fias S, Boisdenghien Z, De Proft F (2014) Conceptual DFT: chemistry from the
linear response function. Chem Soc Rev 43:4989–5008
78. Parr RG, Donnelly RA, Levy M, Palke WE (1978) Electronegativity—density functional
viewpoint. J Chem Phys 68:3801–3807
79. Parr RG, Pearson RG (1983) Absolute hardness—companion parameter to absolute
electronegativity. J Am Chem Soc 105:7512–7516
80. Parr RG, Yang WT (1984) Density functional-approach to the frontier-electron theory of
chemical-reactivity. J Am Chem Soc 106:4049–4050
81. A tale of many electrons. Nat Mater (2014) 13:913–913
82. Jain A, Hautier G, Moore CJ, Ong SP, Fischer CC, Mueller T, Persson KA, Ceder G (2011)
A high-throughput infrastructure for density functional theory calculations. Comput Mater
Sci 50:2295–2310
83. Lejaeghere K, Van Speybroeck V, Van Oost G, Cottenier S (2014) Error estimates for
solid-state density-functional theory predictions: an overview by means of the ground-state
elemental crystals. Crit Rev Solid State Mater Sci 39:1–24
84. Neugebauer J, Hickel T (2013) Density functional theory in materials science. Wiley
Interdiscip Rev Comput Mol Sci 3:438–448
85. Burke K (2012) Perspective on density functional theory. J Chem Phys 136:150901
86. Cohen AJ, Mori-Sánchez P, Yang W (2008) Insights into current limitations of density
functional theory. Science 321:792–794
87. Noury S, Krokidis X, Fuster F, Silvi B (1999) Computational tools for the electron
localization function topological analysis. Comput Chem 23:597–604
88. Popelier PLA (1996) MORPHY, a program for an automated “atoms in molecules” analysis.
Comput Phys Commun 93:212–240
89. Kohout M (2002) Chemical bonding analysis in direct space. http://www.cpfs.mpg.de/ELF
10 Quantum Chemical Topology Approach …
289