33. Echegaray E, Cardenas C, Rabi S, Rabi N, Lee S, Heidar Zadeh F, Toro-Labbe A,
Anderson JSM, Ayers PW (2013) In pursuit of negative Fukui functions: examples where the
highest occupied molecular orbital fails to dominate the chemical reactivity. J Mol Model
19:2779–2783
34. Yang WT, Mortier WJ (1986) The use of global and local molecular parameters for the
analysis of the gas-phase basicity of amines. J Am Chem Soc 108:5708–5711
35. Chamorro E, Duque M, Cardenas C, Santos C, Tiznado W, Fuentealba P (2005) Condensation
of the highest occupied molecular orbital within the electron localization function domains.
J Chem Sci 117:419–424
36. Zielinski F, Tognetti V, Joubert L (2012) Condensed descriptors for reactivity: a
methodological study. Chem Phys Lett 527:67–72
37. Bultinck P, Fias S, Alsenoy CV, Ayers PW, Carbó-Dorca R (2007) Critical thoughts on
computing atom condensed Fukui functions. J Chem Phys 127:034102
38. Hirshfeld FL (1977) Theor Chim Act 44:129–138
39. Nalewajski RF (2003) Information principles in the theory of electronic structure. Chem Phys
Lett 372(1–2):28–34
40. Ayers PW (2006) Information theory, the shape function, and the Hirshfeld atom. Theor Chem
Acc 115:370–378
41. Bultinck P, Van Alsenoy C, Ayers PW, Carbo-Dorca R (2007) Critical analysis and extension
of the Hirshfeld atoms in molecules. J Chem Phys 126:144111
42. Verstraelen T, Ayers PW, Van Speybroeck V, Waroquier M (2013) Hirshfeld-E partitioning:
AIM charges with an improved trade-off between robustness and accurate electrostatics.
J Chem Theory Comput 9:2221–2225
43. Bultinck P, Fias S, Van Alsenoy C, Ayers PW, Carbo-Dorca R (2007) Critical thoughts on
computing atom condensed Fukui functions. J Chem Phys 127(3):11
44. Fuentealba P, Florez E, Tiznado W (2010) Topological analysis of the Fukui function.
J Cheml Theory Comput 6(5):1470–1478
45. Savin A, Becke AD, Flad J, Nesper R, Preuss H, Vonschnering HG (1991) A new look at
electron localization. Angew Chem 30(4):409–412
46. Tiznado W, Chamorro E, Contreras R, Fuentealba P (2005) Comparison among four different
ways to condense the Fukui function. J Phys Chem A 109(14):3220–3224
47. Osorio E, Ferraro MB, Oña OB, Cárdenas C, Fuentealba P, Tiznado W (2011) Assembling
small silicon clusters using criteria of maximum mismatch of the Fukui functions. J Chem
Theory Comput 7:3995–4001
48. Levy M (1983) The constrained search approach, mappings to external potentials, and
virial-like theorems for electron-density and one-matrix energy-functional theories. In:
Keller J, Gazquez JL (eds) Density functional theory, vol 187, Lecture Notes in Physics
Springer, Heidelberg, pp 9–35
49. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G,
Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP,
Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R,
Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA,
Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN,
Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J,
Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J,
Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW,
Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S,
Daniels AD, Farkas, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2009) Gaussian 09,
Revision B.01. Gaussian 09, Revision B.01, Gaussian, Inc., Wallingford CT
50. Lu T, Chen F (2012) Multiwfn: a multifunctional wavefunction analyzer. J Comput Chem
33(5):580–592. doi:10.1002/jcc.22885
51. Humphrey W, Dalke A, Schulten K (1996) VMD: visual molecular dynamics. J Mol
Graph 14(1):33–38
240
P. Fuentealba et al.
Anderson JSM, Ayers PW (2013) In pursuit of negative Fukui functions: examples where the
highest occupied molecular orbital fails to dominate the chemical reactivity. J Mol Model
19:2779–2783
34. Yang WT, Mortier WJ (1986) The use of global and local molecular parameters for the
analysis of the gas-phase basicity of amines. J Am Chem Soc 108:5708–5711
35. Chamorro E, Duque M, Cardenas C, Santos C, Tiznado W, Fuentealba P (2005) Condensation
of the highest occupied molecular orbital within the electron localization function domains.
J Chem Sci 117:419–424
36. Zielinski F, Tognetti V, Joubert L (2012) Condensed descriptors for reactivity: a
methodological study. Chem Phys Lett 527:67–72
37. Bultinck P, Fias S, Alsenoy CV, Ayers PW, Carbó-Dorca R (2007) Critical thoughts on
computing atom condensed Fukui functions. J Chem Phys 127:034102
38. Hirshfeld FL (1977) Theor Chim Act 44:129–138
39. Nalewajski RF (2003) Information principles in the theory of electronic structure. Chem Phys
Lett 372(1–2):28–34
40. Ayers PW (2006) Information theory, the shape function, and the Hirshfeld atom. Theor Chem
Acc 115:370–378
41. Bultinck P, Van Alsenoy C, Ayers PW, Carbo-Dorca R (2007) Critical analysis and extension
of the Hirshfeld atoms in molecules. J Chem Phys 126:144111
42. Verstraelen T, Ayers PW, Van Speybroeck V, Waroquier M (2013) Hirshfeld-E partitioning:
AIM charges with an improved trade-off between robustness and accurate electrostatics.
J Chem Theory Comput 9:2221–2225
43. Bultinck P, Fias S, Van Alsenoy C, Ayers PW, Carbo-Dorca R (2007) Critical thoughts on
computing atom condensed Fukui functions. J Chem Phys 127(3):11
44. Fuentealba P, Florez E, Tiznado W (2010) Topological analysis of the Fukui function.
J Cheml Theory Comput 6(5):1470–1478
45. Savin A, Becke AD, Flad J, Nesper R, Preuss H, Vonschnering HG (1991) A new look at
electron localization. Angew Chem 30(4):409–412
46. Tiznado W, Chamorro E, Contreras R, Fuentealba P (2005) Comparison among four different
ways to condense the Fukui function. J Phys Chem A 109(14):3220–3224
47. Osorio E, Ferraro MB, Oña OB, Cárdenas C, Fuentealba P, Tiznado W (2011) Assembling
small silicon clusters using criteria of maximum mismatch of the Fukui functions. J Chem
Theory Comput 7:3995–4001
48. Levy M (1983) The constrained search approach, mappings to external potentials, and
virial-like theorems for electron-density and one-matrix energy-functional theories. In:
Keller J, Gazquez JL (eds) Density functional theory, vol 187, Lecture Notes in Physics
Springer, Heidelberg, pp 9–35
49. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G,
Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP,
Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R,
Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA,
Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN,
Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J,
Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J,
Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW,
Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S,
Daniels AD, Farkas, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2009) Gaussian 09,
Revision B.01. Gaussian 09, Revision B.01, Gaussian, Inc., Wallingford CT
50. Lu T, Chen F (2012) Multiwfn: a multifunctional wavefunction analyzer. J Comput Chem
33(5):580–592. doi:10.1002/jcc.22885
51. Humphrey W, Dalke A, Schulten K (1996) VMD: visual molecular dynamics. J Mol
Graph 14(1):33–38
240
P. Fuentealba et al.