## Appendix C Ensemble Representation of Thermodynamic Conditions
[CrossRef]
* (77) [PERSON] Charge sensitivity analysis as diagnostic tool for predicting trends in chemical reactivity. In Proceedings of the NATO ASI on Density Functional Theory (Il Ciocco, 1993); [PERSON], [PERSON], Eds. ; Plenum: New York, NY, USA, 1995; pp. 339-389. * (78) [PERSON] (Ed.) _Chemical Reactivity Theory: A Density Functional View_; CRC Press: Boca Raton, FL, USA, 2009. * (79) [PERSON]; [PERSON] _Modern Charge-Density Analysis_; Springer: Berlin, Germany, 2012. * (80) [PERSON] A correlation of reaction rates. _J. Am. Chem. Soc._**1955**, _77_, 334-338. [CrossRef]
* (81)_Fukui K Theory of Orientation and Stereoselection_; Springer-Verlag: Berlin, Germany, 1975. * (82) [PERSON] Role of frontier orbitals in chemical reactions. _Science_**1987**, _218_, 747-754. [CrossRef] [PubMed]
* (83) [PERSON]; [PERSON] Intermolecular Interactions and Chemical Reactivity. In _Chemical Reactivity and Reaction Paths_; [PERSON], Ed. ; Wiley-Interscience: New York, NY, USA, 1974; pp. 23-54. * (84) [PERSON] _Hand and Soft Acids and Bases_; Dowden, Hutchinson and Ross: Stroudsburg, PA, USA, 1973. * (85) [PERSON] Electrostatic effects in interactions between hard (soft) acids and bases. _J. Am. Chem. Soc._**1984**, _106_, 944-945. [CrossRef]
* (86) [PERSON] Zur theorie der kernmassen. _Z. Phys. Hadron. Nucl._**1935**, _96_, 431-458. * (87) [PERSON] Orthonormal orbitals fort the representation of an arbitrary density. _Phys. Rev._**1980**, _A24_, 680-682. * [PERSON] (1983) [PERSON]; [PERSON] New approach to the calculation of density functionals. _Phys. Rev._**1983**, _A28_, 544-554, Erratum in **1984**, _A29_, 1585-1587. [CrossRef]
* [PERSON] (1962) [PERSON] The physical nature of the chemical bond. _Rev. Mod. Phys._**1962**, _34_, 326-376. [CrossRef]
* [PERSON] (1971) [PERSON]; [PERSON] Paradoxical role of the kinetic-energy operator in the formation of the covalent bond. _J. Chem. Phys._**1971**, _54_, 1495-1512. [CrossRef]
* [PERSON] (1971) [PERSON]; [PERSON] Heteropolar one-electron bond. _J. Chem. Phys._**1971**, _55_, 5805-5818. [CrossRef]
* [PERSON] et al. (2018) [PERSON]; [PERSON]; [PERSON] The virial theorem and covalent bonding. _J. Phys. Chem._**2018**, _A122_, 7880-7893. [CrossRef]
* [PERSON] (1968) [PERSON] Theoretical relations among rate constants, barriers, and Broensted slopes of chemical reactions. _J. Phys. Chem._**1968**, _72_, 891-899. [CrossRef]
* [PERSON] and [PERSON] (1977) [PERSON]; [PERSON] Energy, entropy and the reaction coordinate: Thermodynamic-like relations in chemical kinetics. _Chem. Phys. Lett._**1977**, _52_, 197-201. [CrossRef]
* [PERSON] (1979) [PERSON]; [PERSON] Empirical triatomic potential energy surfaces defined over orthogonal bond-order coordinates. _J. Chem. Phys._**1979**, _71_, 3034-3041. [CrossRef]
* [PERSON] (1978) [PERSON] A theoretical relation for the position of the energy barrier between initial and final states of chemical reactions. _J. Am. Chem. Soc._**1978**, _100_, 1984-1992. [CrossRef]
* [PERSON] (1991) [PERSON] Quantifying the Hammond Postulate: Intramolecular proton transfer in substituted hydrogen catecholate anions. _J. Am. Chem. Soc._**1991**, _113_, 6756-6761. [CrossRef]
* [PERSON] et al. (1994) [PERSON]; [PERSON]; [PERSON]; [PERSON] Quantum mechanical valence study of a bond breaking--Bond forming process in triatomic systems. _Int. J. Quantum Chem._**1994**, _52_, 1153-1176. [CrossRef]
* [PERSON] and [PERSON] (2003) [PERSON]; [PERSON] Information distance approach to Hammond postulate. _Chem. Phys. Lett._**2003**, _376_, 33-39. [CrossRef]
* [PERSON] (1984) [PERSON]. Theoretical studies of the energetics of the abstraction and exchange reactions in H + HX, with X = F-I. _J. Phys. Chem._**1984**, _88_, 2469-2477. [CrossRef]
* [PERSON] (1965) [PERSON]; [PERSON] Quantum-thermodynamic definition of electronegativity. _Proc. Natl. Acad. Sci. USA_**1965**, _60_, 786-793. [CrossRef]
* [PERSON] et al. (1982) [PERSON]; [PERSON]; [PERSON]; [PERSON] Density functional theory for fractional particle number: Derivative discontinuities of the energy. _Phys. Rev.