32. Balanarayan P, Kavathekar R, Gadre SR (2007) electrostatic potential topography for
exploring electronic reorganizations in 1,3 dipolar cycloadditions. J Phys Chem A 111:2733–
2738
33. Aray Y, Rodriguez J, Coll S, Rodrıguez-Arias EN, Vega D (2005) Nature of the lewis acid
sites on molybdenum and ruthenium sulfides: an electrostatic potential study. J Phys Chem B
109:23564–23570
34. Tsirelson VG, Avilov AS, Lepeshov GG, Kulygin AK, Stahn J, Pietsch U, Spence JCH (2001)
Quantitative analysis of the electrostatic potential in rock-salt crystals using accurate electron
diffraction data. J Phys Chem B 105:5068–5074
35. Keith TA, Bader RFW, Aray Y (1996) Structural homeomorphism between the electron
density and the virial field. Int J Quant Chem 57:183–198
36. Keith TA, Bader RFW (1993) Topological analysis of magnetically induced molecular current
distributions. J Chem Phys 99:3669–3682
37. Cioslowski J, Liu GH (1999) Topology of electron-electron interactions in atoms and
molecules. II. The correlation cage. J Chem Phys 110:1882–1887
38. Pendas AM, Hernandez-Trujillo J (2012) The Ehrenfest force field: topology and
consequences for the definition of an atom in a molecule. J Chem Phys 137:134101
39. Dillen J (2015) The Topology of the Ehrenfest force density revisited. a different perspective
based on slater-type orbitals jan. J Comput Chem. doi:10.1002/jcc.23869
40. Popelier PLA, Kosov DS (2001) Atom-atom partitioning of intramolecular and intermolecular
Coulomb energy. J Chem Phys 114:6539–6547
41. Blanco MA, Pendas AM, Francisco E (2005) Interacting quantum atoms: a correlated energy
decomposition scheme based on the quantum theory of atoms in molecules. J Chem Theor
Comput 1:1096–1109
42. Pendas AM, Francisco E, Blanco MA, Gatti C (2007) Bond paths as privileged exchange
channels. Chem Eur J 13:9362–9371
43. Webster B (1990) Chemical bonding theory. Blackwell, Oxford
44. Reed AE, Curtiss LA, Weinhold F (1988) Intermolecular interactions from a natural bond
orbital, donor-acceptor viewpoint. Chem Rev 88:899–926
45. Stone AJ (1981) Distributed multipole analysis, or how to describe a molecular
charge-distribution. Chem Phys Lett 83:233–239
46. Mulliken RS (1955) Electronic population analysis on LCAO-MO molecular wave functions.
I J Chem Phys 23:1833–1840
47. Pearson RG (2007) Applying the concepts of density functional theory to simple systems. Int J
Quant Chem 108:821–826
48. Kovacs A, Esterhuysen C, Frenking G (2005) The nature of the chemical bond revisited: an
energy-partitioning analysis of nonpolar bonds. Chem Eur J 11:1813–1825
49. McWeeny R (1992) Methods of molecular quantum mechanics, 2nd edn. Academic Press,
SanDiego
50. Anderson JSM, Ayers PW, Hernandez JIR (2010) How ambiguous is the local kinetic energy?
J Phys Chem A 114:8884–8895
51. Fletcher TL, Kandathil SM, Popelier PLA (2014) The prediction of atomic kinetic energies
from coordinates of surrounding atoms using kriging machine learning. Theor Chem Acc 133
(1499):1–10
52. Cohen L (1978) Local kinetic energy in quantum mechanics. J Chem Phys 70:788–799
53. Bader RFW, Preston HJT (1969) The kinetic energy of molecular charge distributions and
molecular stability. Int J Quant Chem 3:327–347
54. Nasertayoob P, Shahbazian S (2008) Revisiting the foundations of quantum theory of atoms in
molecules (QTAIM): the variational procedure and the zero-flux conditions. Int J Quant Chem
108:1477–1484
55. Rafat M, Popelier PLA (2007) Atom-atom partitioning of total (super)molecular energy: the
hidden terms of classical force fields. J Comput Chem 28:292–301
50
P.L.A. Popelier
exploring electronic reorganizations in 1,3 dipolar cycloadditions. J Phys Chem A 111:2733–
2738
33. Aray Y, Rodriguez J, Coll S, Rodrıguez-Arias EN, Vega D (2005) Nature of the lewis acid
sites on molybdenum and ruthenium sulfides: an electrostatic potential study. J Phys Chem B
109:23564–23570
34. Tsirelson VG, Avilov AS, Lepeshov GG, Kulygin AK, Stahn J, Pietsch U, Spence JCH (2001)
Quantitative analysis of the electrostatic potential in rock-salt crystals using accurate electron
diffraction data. J Phys Chem B 105:5068–5074
35. Keith TA, Bader RFW, Aray Y (1996) Structural homeomorphism between the electron
density and the virial field. Int J Quant Chem 57:183–198
36. Keith TA, Bader RFW (1993) Topological analysis of magnetically induced molecular current
distributions. J Chem Phys 99:3669–3682
37. Cioslowski J, Liu GH (1999) Topology of electron-electron interactions in atoms and
molecules. II. The correlation cage. J Chem Phys 110:1882–1887
38. Pendas AM, Hernandez-Trujillo J (2012) The Ehrenfest force field: topology and
consequences for the definition of an atom in a molecule. J Chem Phys 137:134101
39. Dillen J (2015) The Topology of the Ehrenfest force density revisited. a different perspective
based on slater-type orbitals jan. J Comput Chem. doi:10.1002/jcc.23869
40. Popelier PLA, Kosov DS (2001) Atom-atom partitioning of intramolecular and intermolecular
Coulomb energy. J Chem Phys 114:6539–6547
41. Blanco MA, Pendas AM, Francisco E (2005) Interacting quantum atoms: a correlated energy
decomposition scheme based on the quantum theory of atoms in molecules. J Chem Theor
Comput 1:1096–1109
42. Pendas AM, Francisco E, Blanco MA, Gatti C (2007) Bond paths as privileged exchange
channels. Chem Eur J 13:9362–9371
43. Webster B (1990) Chemical bonding theory. Blackwell, Oxford
44. Reed AE, Curtiss LA, Weinhold F (1988) Intermolecular interactions from a natural bond
orbital, donor-acceptor viewpoint. Chem Rev 88:899–926
45. Stone AJ (1981) Distributed multipole analysis, or how to describe a molecular
charge-distribution. Chem Phys Lett 83:233–239
46. Mulliken RS (1955) Electronic population analysis on LCAO-MO molecular wave functions.
I J Chem Phys 23:1833–1840
47. Pearson RG (2007) Applying the concepts of density functional theory to simple systems. Int J
Quant Chem 108:821–826
48. Kovacs A, Esterhuysen C, Frenking G (2005) The nature of the chemical bond revisited: an
energy-partitioning analysis of nonpolar bonds. Chem Eur J 11:1813–1825
49. McWeeny R (1992) Methods of molecular quantum mechanics, 2nd edn. Academic Press,
SanDiego
50. Anderson JSM, Ayers PW, Hernandez JIR (2010) How ambiguous is the local kinetic energy?
J Phys Chem A 114:8884–8895
51. Fletcher TL, Kandathil SM, Popelier PLA (2014) The prediction of atomic kinetic energies
from coordinates of surrounding atoms using kriging machine learning. Theor Chem Acc 133
(1499):1–10
52. Cohen L (1978) Local kinetic energy in quantum mechanics. J Chem Phys 70:788–799
53. Bader RFW, Preston HJT (1969) The kinetic energy of molecular charge distributions and
molecular stability. Int J Quant Chem 3:327–347
54. Nasertayoob P, Shahbazian S (2008) Revisiting the foundations of quantum theory of atoms in
molecules (QTAIM): the variational procedure and the zero-flux conditions. Int J Quant Chem
108:1477–1484
55. Rafat M, Popelier PLA (2007) Atom-atom partitioning of total (super)molecular energy: the
hidden terms of classical force fields. J Comput Chem 28:292–301
50
P.L.A. Popelier