24 results on '"De Proft F"'
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2. Back of the Envelope Selection Rule for Molecular Transmission: A Curly Arrow Approach
3. Initial Hardness Response and Hardness Profiles in the Study of Woodward–Hoffmann Rules for Electrocyclizations
4. Theoretical Study of the Orientation Rules in Photonucleophilic Aromatic Substitutions
5. Spin-Polarized Conceptual Density Functional Theory Study of the Regioselectivity in Ring Closures of Radicals
6. A Computational and Conceptual Density Functional Theory Study of the Properties of Re and Tc Tricarbonyl Complexes
7. Spin-Polarized Conceptual Density Functional Theory Study of the Regioselectivity in the [2+2] Photocycloaddition of Enones to Substituted Alkenes
8. Relative Stability of Mixed [3 + 1] Tc and Re Complexes: a Computational and Conceptual DFT Study
9. High-Speed Calculation of AIM Charges through the Electronegativity Equalization Method
10. A Computational and Conceptual DFT Study of the Reactivity of Anionic Compounds: Implications for Enzymatic Catalysis
11. Conceptual Density Functional Theory
12. The Electronegativity Equalization Method II: Applicability of Different Atomic Charge Schemes
13. The Electronegativity Equalization Method I: Parametrization and Validation for Atomic Charge Calculations
14. A Pentagon-Proximity Model for Local Aromaticity in Fullerenes and Nanotubes
15. Fukui Functions from the Relaxed Kohn−Sham Orbitals
16. Site of Protonation in Aniline and Substituted Anilines in the Gas Phase: A Study via the Local Hard and Soft Acids and Bases Concept
17. Theoretical Study of the Solvent Effect on Functional Group Properties and on the Charge Distribution and Acidity of Alkyl-Substituted Alcohols
18. Contribution of the Shape Factor σ(r) to Atomic and Molecular Electronegativities
19. Ab Initio Study of the Endohedral Complexes of C60, Si60, and Ge60 with Monoatomic Ions: Influence of Electrostatic Effects and Hardness
20. Dependence of the Hardness of Atoms in Molecules on the Local Environment: An ab Initio Study
21. Development of Local Hardness-Related Reactivity Indices: Their Application in a Study of the SE at Monosubstituted Benzenes within the HSAB Context
22. Quantum-Chemical Study of the Acidity of Substituted Acetic Acids with Density Functional Theory Based Descriptors
23. Quantum Chemical Study of the Influence of Isomorphous Substitution on the Catalytic Activity of Zeolites: An Evaluation of Reactivity Indexes
24. Ab initio determination of substituent constants in a density functional theory formalism: calculation of intrinsic group electronegativity, hardness, and softness
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