Theor Chem Acc (2015) 134:138
1 3
44. Mazziotti DA (ed) (2007) Reduced-Density-matrix mechanics: with application to many-electron atoms and molecules.
Advances in chemical physics 134. Wiley
45. Valdemoro C (1996) Contracting and calculating traces over the
N-electron space: two powerful tools for obtaining averages. Int
J Quant Chem 60(1):131–139
46. Miranda-Quintana RA, Bochicchio RC (2014) Energy dependence with the number of particles: density and reduced density
matrices functionals. Chem Phys Lett 593(1):35–39
47. Parr RG, Yang WT (1984) Density functional approach to the
frontier-electron theory of chemical reactivity. J Am Chem Soc
106(14):4049–4050
48. Yang WT, Parr RG, Pucci R (1984) Electron density, Kohn–
Sham frontier orbitals, and Fukui functions. J Chem Phys
81(6):2862–2863
49. Ayers P, Levy M (2000) Perspective on “Density functional
approach to the frontier-electron theory of chemical reactivity”.
Theor Chem Acc 103(3–4):353–360
50. Bultinck P, Cardenas C, Fuentealba P, Johnson PA, Ayers PW
(2014) How to compute the Fukui matrix and function for systems with (quasi-)degenerate states. J Chem Theory Comp
10(1):202–210
51. Bultinck P, Clarisse D, Ayers PW, Carbo-Dorca R (2011) The
Fukui matrix: a simple approach to the analysis of the Fukui
function and its positive character. Phys Chem Chem Phys
13(13):6110–6115
52. Cioslowski J, Stefanov BB (1993) Electron fl ow and electronegativity equalization in the process of bond formation. J Chem
Phys 99(7):5151–5162
53. Parker SM, Shiozaki T (2014) Active space decomposition with
multiple sites: density matrix renormalization group algorithm. J
Chem Phys 141(21):211102 and references
54. Tapia O, Bertrán J (eds) (2003) Solvent effects in chemical reactivity. Kluwer, New York
55. Surján PR, Ángyán J (1983) Perturbation theory for nonlinear time-independent Schrödinger equations. Phys Rev A
28(1):45–48
56. Mead CA, Truhlar DG (1982) Conditions for the defi nition of a
strictly diabatic electronic basis for molecular systems. J Chem
Phys 77(12):6090–6098
57. Davies EB (1976) Quantum theory of open systems. Academic
Press, London
58. Attal S, Joye A, Pillet CA (eds) (2006) Open quantum systems
I. The Hamiltonian approach. In: Lecture Notes in Mathematics.
Springer, Berlin
59. Cohen-Tannoudji C, Diu B, Laloë F (1991) Quantum mechanics,
vol 1. Wiley, New York
97
Reprinted from the journal
1 3
44. Mazziotti DA (ed) (2007) Reduced-Density-matrix mechanics: with application to many-electron atoms and molecules.
Advances in chemical physics 134. Wiley
45. Valdemoro C (1996) Contracting and calculating traces over the
N-electron space: two powerful tools for obtaining averages. Int
J Quant Chem 60(1):131–139
46. Miranda-Quintana RA, Bochicchio RC (2014) Energy dependence with the number of particles: density and reduced density
matrices functionals. Chem Phys Lett 593(1):35–39
47. Parr RG, Yang WT (1984) Density functional approach to the
frontier-electron theory of chemical reactivity. J Am Chem Soc
106(14):4049–4050
48. Yang WT, Parr RG, Pucci R (1984) Electron density, Kohn–
Sham frontier orbitals, and Fukui functions. J Chem Phys
81(6):2862–2863
49. Ayers P, Levy M (2000) Perspective on “Density functional
approach to the frontier-electron theory of chemical reactivity”.
Theor Chem Acc 103(3–4):353–360
50. Bultinck P, Cardenas C, Fuentealba P, Johnson PA, Ayers PW
(2014) How to compute the Fukui matrix and function for systems with (quasi-)degenerate states. J Chem Theory Comp
10(1):202–210
51. Bultinck P, Clarisse D, Ayers PW, Carbo-Dorca R (2011) The
Fukui matrix: a simple approach to the analysis of the Fukui
function and its positive character. Phys Chem Chem Phys
13(13):6110–6115
52. Cioslowski J, Stefanov BB (1993) Electron fl ow and electronegativity equalization in the process of bond formation. J Chem
Phys 99(7):5151–5162
53. Parker SM, Shiozaki T (2014) Active space decomposition with
multiple sites: density matrix renormalization group algorithm. J
Chem Phys 141(21):211102 and references
54. Tapia O, Bertrán J (eds) (2003) Solvent effects in chemical reactivity. Kluwer, New York
55. Surján PR, Ángyán J (1983) Perturbation theory for nonlinear time-independent Schrödinger equations. Phys Rev A
28(1):45–48
56. Mead CA, Truhlar DG (1982) Conditions for the defi nition of a
strictly diabatic electronic basis for molecular systems. J Chem
Phys 77(12):6090–6098
57. Davies EB (1976) Quantum theory of open systems. Academic
Press, London
58. Attal S, Joye A, Pillet CA (eds) (2006) Open quantum systems
I. The Hamiltonian approach. In: Lecture Notes in Mathematics.
Springer, Berlin
59. Cohen-Tannoudji C, Diu B, Laloë F (1991) Quantum mechanics,
vol 1. Wiley, New York
97
Reprinted from the journal