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Charge sensitivity analysis

Baekelandt, B. G., Janssens, G. O. A., Toufar, H., Mortier W. J., Schoonheydt, R. A., and R. F. Nalewajski. 1995. Mapping between electron population and vibrational modes within the charge sensitivity analysis. J. Phys. Chem. 99 9784—9794. [Pg.475]

Nalewajski, R. F. 1995. Charge sensitivity analysis as diagnostic tool for predicting trends in chemical reactivity. In Proceedings of the NATO ASI on Density Functional Theory, (Eds.) E. K. U. Gross, and R. M. Dreizler, pp. 339-389. New York Plenum Press. [Pg.477]

Nalewajski, R. F.1997. Consistent two-reactant approach to chemisorption complexes in charge sensitivity analysis. In Developments in the Theory of Chemical Reactivity and Heterogeneous Catalysis. (Eds.) W. M. Mortier, and R. A. Schoonheydt, pp. 135-196. Trivandrum Research Signpost. [Pg.477]

Nalewajski, R. F. 2000. Coupling relations between molecular electronic and geometrical degrees of freedom in density functional theory and charge sensitivity analysis. Computers Chem. 24 243-257. [Pg.477]

Nalewajski, R. F. and A. Michalak. 1995. Use of charge sensitivity analysis in diagnosing chemisorption clusters Minimum-energy coordinate and Fukui function study of model toluene-[V205] Systems. Int. J. Quantum Chem. 56 603-613. [Pg.477]

Nalewajski, R. F., Korchowiec J., and A. Michalak. 1996. Reactivity criteria in charge sensitivity analysis. Top. Curr. Chem. 183 25-141. [Pg.477]

Nalewajski, R.F., Korchowiec, J. and Michalak, A. Reactivity Criteria in Charge Sensitivity Analysis. 183, 25-142 (1996). [Pg.181]

Heidler, R., janssens, G.O.A., Mortier, W.J., and Schoonheydt, R.A. (1995) Charge sensitivity analysis of intrinsic basicity of faujasite-type zeolites using the electronegativity equalization method... [Pg.227]

Different practical procedures for computing r) have been proposed, that range from the computation of the difference between the energy values of the highest occupied (HOMO) and the lowest unoccupied (LUMO) molecular orbitals [8,9], to the atom in molecules based models [10, 11], to the charge sensitivity analysis [12, 13], to the use of Slater transition state theory [14], to the Janak s extension of DFT for fractional occupancies [15, 16]. Recently, Neshev and Mineva have proposed a scheme for the construction of the internally resolved hardness tensor in... [Pg.274]

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