6. Matta CF, Boyd RJ (2007) The quantum theory of atoms in molecules. From solid state to
DNA and drug design. Wiley, Weinheim
7. Popelier PLA (2012) Quantum chemical topology: on descriptors, potentials and fragments.
In: Banting L, Clark T (eds) Drug design strategies: computational techniques and
applications, vol 20, Chapter 6. Roy Soc Chem, pp 120–163
8. Popelier PLA, Aicken FM (2003) Atomic properties of amino acids: computed atom types as a
guide for future force field design. Chem Phys Chem 4:824–829
9. Popelier PLA (2005) Quantum chemical topology: on bonds and potentials. In: Wales DJ
(ed) Structure and bonding. intermolecular forces and clusters, vol 115. Springer, Heidelberg,
pp 1–56
10. Popelier PLA, Brémond ÉAG (2009) Geometrically faithful homeomorphisms between the
electron density and the bare nuclear potential. Int J Quant Chem 109:2542–2553
11. Koritsanszky TS, Coppens P (2001) Chemical applications of X-ray charge-density analysis.
Chem Rev 1583–1627
12. Bader RFW, Essen H (1984) The characterization of atomic interactions. J Chem Phys
80:1943–1960
13. Malcolm NOJ, Popelier PLA (2003) An improved algorithm to locate critical points in a 3D
scalar field as implemented in the program MORPHY. J Comp Chem 24:437–442
14. Popelier PLA (2012) New insights in atom-atom interactions for future drug design. Curr Top
Med Chem 12:1924–1934
15. Bader RFW, Anderson SG, Duke AJ (1979) Quantum topology of molecular charge
distributions. 1. J Am Chem Soc 101:1389–1395
16. Collard K, Hall GG (1977) Orthogonal trajectories of the electron density. Int J Quant Chem
12:623–637
17. Thom R (1975) Structural stability and morphogenesis; english ed. Benjamin: Reading, MA
18. Popelier PLA (1996) On the differential geometry of interatomic surfaces. Can J Chem
74:829–838
19. Bader RFW, Beddall PM (1972) Virial field relationship for molecular charge distributions
and the spatial partitioning of molecular properties. J. Chem. Phys. 56:3320–3329
20. Bader RFW, MacDougall PJ, Lau CDH (1984) Bonded and nonbonded charge concentrations
and their relation to molecular-geometry and reactivity. J Am Chem Soc 106:1594–1605
21. Bader RFW, Gillespie RJ, MacDougall PJ (1988) A physical basis for the VSEPR model of
molecular geometry. J Am Chem Soc 110:7329–7336
22. Popelier PLA (2000) On the full topology of the Laplacian of the electron density. Coord
Chem Rev 197:169–189
23. Malcolm NOJ, Popelier PLA (2003) The full topology of the Laplacian of the electron density:
scrutinising a physical basis for the VSEPR model. Faraday Discuss 124:353–363
24. Tal Y, Bader RFW, Erkku J (1980) Structural homeomorphism between the electron density
and the nuclear potential of a molecular system. Phys Rev A 21:1–11
25. Becke AD, Edgecombe KE (1990) A simple measure of electron localization in atomic and
molecular systems. J Chem Phys 92:5397–5403
26. Silvi B, Savin A (1994) Classification of chemical bonds based on topological analysis of
electron localization functions. Nature(London) 371:683–686
27. Polo V, Andres J, Berski S, Domingo LR, Silvi B (2008) Understanding reaction mechanisms
in organic chemistry from catastrophe theory applied to the electron localization function
topology. J Phys Chem A 112:7128–7136
28. Naray-Szabo G, Ferenczy GG (1995) Molecular electrostatics. Chem Rev 95:829–847
29. Gadre SR, Kulkarni SA, Shrivastava IH (1992) Molecular electrostatic potentials: a
topographical study. J Chem Phys 96:5253–5261
30. Gadre SR, Shrivastava IH (1991) Shapes and sizes of molecular aniosn via topographical
analysis of electrostatic potential. J Chem Phys 94:4384–4391
31. Balanarayan P, Gadre SR (2003) Topography of molecular scalar fields. I. algorithm and
poincare-hopf relation. J Chem Phys 119:5037–5043
2 On Quantum Chemical Topology
49
DNA and drug design. Wiley, Weinheim
7. Popelier PLA (2012) Quantum chemical topology: on descriptors, potentials and fragments.
In: Banting L, Clark T (eds) Drug design strategies: computational techniques and
applications, vol 20, Chapter 6. Roy Soc Chem, pp 120–163
8. Popelier PLA, Aicken FM (2003) Atomic properties of amino acids: computed atom types as a
guide for future force field design. Chem Phys Chem 4:824–829
9. Popelier PLA (2005) Quantum chemical topology: on bonds and potentials. In: Wales DJ
(ed) Structure and bonding. intermolecular forces and clusters, vol 115. Springer, Heidelberg,
pp 1–56
10. Popelier PLA, Brémond ÉAG (2009) Geometrically faithful homeomorphisms between the
electron density and the bare nuclear potential. Int J Quant Chem 109:2542–2553
11. Koritsanszky TS, Coppens P (2001) Chemical applications of X-ray charge-density analysis.
Chem Rev 1583–1627
12. Bader RFW, Essen H (1984) The characterization of atomic interactions. J Chem Phys
80:1943–1960
13. Malcolm NOJ, Popelier PLA (2003) An improved algorithm to locate critical points in a 3D
scalar field as implemented in the program MORPHY. J Comp Chem 24:437–442
14. Popelier PLA (2012) New insights in atom-atom interactions for future drug design. Curr Top
Med Chem 12:1924–1934
15. Bader RFW, Anderson SG, Duke AJ (1979) Quantum topology of molecular charge
distributions. 1. J Am Chem Soc 101:1389–1395
16. Collard K, Hall GG (1977) Orthogonal trajectories of the electron density. Int J Quant Chem
12:623–637
17. Thom R (1975) Structural stability and morphogenesis; english ed. Benjamin: Reading, MA
18. Popelier PLA (1996) On the differential geometry of interatomic surfaces. Can J Chem
74:829–838
19. Bader RFW, Beddall PM (1972) Virial field relationship for molecular charge distributions
and the spatial partitioning of molecular properties. J. Chem. Phys. 56:3320–3329
20. Bader RFW, MacDougall PJ, Lau CDH (1984) Bonded and nonbonded charge concentrations
and their relation to molecular-geometry and reactivity. J Am Chem Soc 106:1594–1605
21. Bader RFW, Gillespie RJ, MacDougall PJ (1988) A physical basis for the VSEPR model of
molecular geometry. J Am Chem Soc 110:7329–7336
22. Popelier PLA (2000) On the full topology of the Laplacian of the electron density. Coord
Chem Rev 197:169–189
23. Malcolm NOJ, Popelier PLA (2003) The full topology of the Laplacian of the electron density:
scrutinising a physical basis for the VSEPR model. Faraday Discuss 124:353–363
24. Tal Y, Bader RFW, Erkku J (1980) Structural homeomorphism between the electron density
and the nuclear potential of a molecular system. Phys Rev A 21:1–11
25. Becke AD, Edgecombe KE (1990) A simple measure of electron localization in atomic and
molecular systems. J Chem Phys 92:5397–5403
26. Silvi B, Savin A (1994) Classification of chemical bonds based on topological analysis of
electron localization functions. Nature(London) 371:683–686
27. Polo V, Andres J, Berski S, Domingo LR, Silvi B (2008) Understanding reaction mechanisms
in organic chemistry from catastrophe theory applied to the electron localization function
topology. J Phys Chem A 112:7128–7136
28. Naray-Szabo G, Ferenczy GG (1995) Molecular electrostatics. Chem Rev 95:829–847
29. Gadre SR, Kulkarni SA, Shrivastava IH (1992) Molecular electrostatic potentials: a
topographical study. J Chem Phys 96:5253–5261
30. Gadre SR, Shrivastava IH (1991) Shapes and sizes of molecular aniosn via topographical
analysis of electrostatic potential. J Chem Phys 94:4384–4391
31. Balanarayan P, Gadre SR (2003) Topography of molecular scalar fields. I. algorithm and
poincare-hopf relation. J Chem Phys 119:5037–5043
2 On Quantum Chemical Topology
49