90. Biegler-Konig F, Schonbohm J, Bayles D (2001) Software news and updates—AIM2000—a
program to analyze and visualize atoms in molecules. J Comput Chem 22:545–559
91. Otero-de-la-Roza A, Blanco MA, Pendas AM, Luana V (2009) Critic: a new program for the
topological analysis of solid-state electron densities. Comput Phys Commun 180:157–166
92. Bader RFW (1990) Atoms in molecules: a quantum theory. Oxford University Press, Oxford
93. Gillespie RJ, Popelier PLA (2001) Chemical bonding and molecular geometry: from Lewis
to electron densities. Oxford University Press, New York
94. Silvi B (1994) Importance of electrostatic interactions between nonbonded molecules in ice.
Phys Rev Lett 73:842–845
95. Merino G, Vela A, Heine T (2005) Description of electron delocalization via the analysis of
molecular fields. Chem Rev 105:3812–3841
96. Bader RFW (1991) A quantum theory of molecular structure and its applications. Chem Rev
91:893–928
97. Bader RFW (1985) Atoms In Molecules. Acc Chem Res 18:9–15
98. Becke AD, Edgecombe KE (1990) A simple measure of electron localization in atomic and
molecular systems. J. Chem. Phys. 92:5397–5403
99. Popelier PLA, Bremond EAG (2009) Geometrically faithful homeomorphisms between the
electron density and the bare nuclear potential. Int J Quantum Chem 109:2542–2553
100. de Courcy B, Pedersen LG, Parisel O, Gresh N, Silvi B, Pilme J, Piquemal JP (2010)
Understanding selectivity of hard and soft metal cations within biological systems using the
subvalence concept. 1. Application to blood coagulation: direct cation-protein electronic
effects versus indirect interactions through water networks. J Chem Theory Comput 6:1048–
1063
101. Pilme J, Berthoumieux H, Robert V, Fleurat-Lessard P (2007) Unusual bond formation in
aspartic protease inhibitors: a theoretical study. Chem Eur J 13:5388–5393
102. De La Lande A, Salahub DR, Maddaluno J, Scemama A, Pilme J, Parisel O, Gerard H,
Caffarel M, Piquemal J-P (2011) Rapid communication spin-driven activation of dioxygen in
various metalloenzymes and their inspired models. J Comput Chem 32:1178–1182
103. Berski S, Andrés J, Silvi B, Domingo LR (2006) New findings on the Diels−Alder
Reactions. An analysis based on the bonding evolution theory. J Phys Chem A 110:13939–
13947
104. Poater J, Duran M, Sola M, Silvi B (2005) Theoretical evaluation of electron delocalization
in aromatic molecules by means of atoms in molecules (AIM) and electron localization
function (ELF) topological approaches. Chem Rev 105:3911–3947
105. Pauzat F, Pilme J, Toulouse J, Ellinger Y (2010) About the collapse of the 3.3 mu m CH
stretching band with ionization in polycyclic aromatic hydrocarbons: configuration
interaction and quantum Monte Carlo studies of the CH fragment. J Chem Phys 133:054301
106. Rivera-Fuentes P, Aonso-Gomez JL, Petrovic AG, Seiler P, Santoro F, Harada N, Berova N,
Rzepa HS, Diederich F (2010) Enantiomerically pure alleno-acetylenic macrocycles:
synthesis, solid-state structures, chiroptical properties, and electron localization function
analysis. Chem Eur J 16:9796–9807
107. Popelier PL (2000) Atoms in molecules: an introduction. Pearson Education, Harlow
108. Bader RFW (2007) Everyman’s derivation of the theory of atoms in molecules. J Phys
Chem A 111:7966–7972
109. Bader RFW (2005) The quantum mechanical basis of conceptual chemistry. Monatshefte Fur
Chemie 136:819–854
110. Cerpa E, Krapp A, Vela A, Merino G (2008) The implications of symmetry of the external
potential on bond paths. Chem Eur J 14:10232–10234
111. Krapp A, Frenking G (2007) Is this a chemical bond? A theoretical study of Ng(2)@C-60
(Ng = He, Ne, Ar, Kr, Xe). Chem Eur J 13:8256–8270
112. Cioslowski J, Edgington L, Stefanov BB (1995) Steric Overcrowding In Perhalogenated
Cyclohexanes, Dodecahedranes, And 60 Fulleranes. J Am Chem Soc 117:10381–10384
113. Matta CF, Hernandez-Trujillo J, Tang TH, Bader RFW (2003) Hydrogen-hydrogen bonding:
a stabilizing interaction in molecules and crystals. Chem Eur J 9:1940–1951
290
J. Andrés et al.
program to analyze and visualize atoms in molecules. J Comput Chem 22:545–559
91. Otero-de-la-Roza A, Blanco MA, Pendas AM, Luana V (2009) Critic: a new program for the
topological analysis of solid-state electron densities. Comput Phys Commun 180:157–166
92. Bader RFW (1990) Atoms in molecules: a quantum theory. Oxford University Press, Oxford
93. Gillespie RJ, Popelier PLA (2001) Chemical bonding and molecular geometry: from Lewis
to electron densities. Oxford University Press, New York
94. Silvi B (1994) Importance of electrostatic interactions between nonbonded molecules in ice.
Phys Rev Lett 73:842–845
95. Merino G, Vela A, Heine T (2005) Description of electron delocalization via the analysis of
molecular fields. Chem Rev 105:3812–3841
96. Bader RFW (1991) A quantum theory of molecular structure and its applications. Chem Rev
91:893–928
97. Bader RFW (1985) Atoms In Molecules. Acc Chem Res 18:9–15
98. Becke AD, Edgecombe KE (1990) A simple measure of electron localization in atomic and
molecular systems. J. Chem. Phys. 92:5397–5403
99. Popelier PLA, Bremond EAG (2009) Geometrically faithful homeomorphisms between the
electron density and the bare nuclear potential. Int J Quantum Chem 109:2542–2553
100. de Courcy B, Pedersen LG, Parisel O, Gresh N, Silvi B, Pilme J, Piquemal JP (2010)
Understanding selectivity of hard and soft metal cations within biological systems using the
subvalence concept. 1. Application to blood coagulation: direct cation-protein electronic
effects versus indirect interactions through water networks. J Chem Theory Comput 6:1048–
1063
101. Pilme J, Berthoumieux H, Robert V, Fleurat-Lessard P (2007) Unusual bond formation in
aspartic protease inhibitors: a theoretical study. Chem Eur J 13:5388–5393
102. De La Lande A, Salahub DR, Maddaluno J, Scemama A, Pilme J, Parisel O, Gerard H,
Caffarel M, Piquemal J-P (2011) Rapid communication spin-driven activation of dioxygen in
various metalloenzymes and their inspired models. J Comput Chem 32:1178–1182
103. Berski S, Andrés J, Silvi B, Domingo LR (2006) New findings on the Diels−Alder
Reactions. An analysis based on the bonding evolution theory. J Phys Chem A 110:13939–
13947
104. Poater J, Duran M, Sola M, Silvi B (2005) Theoretical evaluation of electron delocalization
in aromatic molecules by means of atoms in molecules (AIM) and electron localization
function (ELF) topological approaches. Chem Rev 105:3911–3947
105. Pauzat F, Pilme J, Toulouse J, Ellinger Y (2010) About the collapse of the 3.3 mu m CH
stretching band with ionization in polycyclic aromatic hydrocarbons: configuration
interaction and quantum Monte Carlo studies of the CH fragment. J Chem Phys 133:054301
106. Rivera-Fuentes P, Aonso-Gomez JL, Petrovic AG, Seiler P, Santoro F, Harada N, Berova N,
Rzepa HS, Diederich F (2010) Enantiomerically pure alleno-acetylenic macrocycles:
synthesis, solid-state structures, chiroptical properties, and electron localization function
analysis. Chem Eur J 16:9796–9807
107. Popelier PL (2000) Atoms in molecules: an introduction. Pearson Education, Harlow
108. Bader RFW (2007) Everyman’s derivation of the theory of atoms in molecules. J Phys
Chem A 111:7966–7972
109. Bader RFW (2005) The quantum mechanical basis of conceptual chemistry. Monatshefte Fur
Chemie 136:819–854
110. Cerpa E, Krapp A, Vela A, Merino G (2008) The implications of symmetry of the external
potential on bond paths. Chem Eur J 14:10232–10234
111. Krapp A, Frenking G (2007) Is this a chemical bond? A theoretical study of Ng(2)@C-60
(Ng = He, Ne, Ar, Kr, Xe). Chem Eur J 13:8256–8270
112. Cioslowski J, Edgington L, Stefanov BB (1995) Steric Overcrowding In Perhalogenated
Cyclohexanes, Dodecahedranes, And 60 Fulleranes. J Am Chem Soc 117:10381–10384
113. Matta CF, Hernandez-Trujillo J, Tang TH, Bader RFW (2003) Hydrogen-hydrogen bonding:
a stabilizing interaction in molecules and crystals. Chem Eur J 9:1940–1951
290
J. Andrés et al.