130 results on '"bond dissociation energy"'
Search Results
2. Germylene energetics: spectroscopic constants and bond dissociation energies of GeX, GeX−, GeX+, GeX2, GeX2− and GeX2+ (X = F, Cl, Br and I)
3. Hydrazone analogs as DNA gyrase inhibitors and antioxidant agents: Structure-activity relationship and pharmacophore modeling
4. Revision of Data on the Thermochemistry of Scandium Fluorides
5. A physical organic strategy to predict and interpret stabilities of chemical bonds in energetic compounds for the discovery of thermal-resistant properties
6. Hydrogenation of S6-C60(CF3)12
7. Novel Carbene Hydroxymethylene Derivatives: Gibbs Free Energy, NBO, AIM, and Hammett Approaches via DFT and MP2 Methods
8. Enhancing styrene monomer recovery from polystyrene pyrolysis: insights from density functional theory
9. Estimation of the reducing power and electrochemical behavior of few flavonoids and polyhydroxybenzophenones substantiated by bond dissociation energy: a comparative analysis
10. Experimental and theoretical investigation into the response to shock wave for booster explosives JO9C, JH14, JH6, and insensitive RDX
11. Antioxidation activity of molecular hydrogen via protoheme catalysis in vivo: an insight from ab initio calculations
12. Bond dissociation energy and thermal stability of energetic materials
13. Antiradical Properties of trans-2-(4-substituted-styryl)-thiophene
14. DFT calculation, molecular docking, and molecular dynamics simulation study on substituted phenylacetamide and benzohydrazide derivatives
15. DFT study of antioxidant molecules from traditional Japanese and Chinese teas: comparing allylic and phenolic antiradical activity
16. Electrochemical Oxidative Aromatizationof 9-Substituted 9,10-Dihydroacridines: Cleavage of C–H vs C–X Bond
17. Determining the feasibility of H2O2 production at a graphite cathode using bond dissociation energy: comparing simple and nitrogen doped cathodes
18. Radical Reorganization Energies
19. Electrostatic, sequential bond energies and structures of Li+·(N2)n complexes: computational study
20. On the radicalar properties of graphene fragments: double-hybrid DFT and perturbation theory approaches
21. Models for predicting impact sensitivity of energetic materials based on the trigger linkage hypothesis and Arrhenius kinetics
22. Theorems and rules connecting bond energy and bond order with electronegativity equalization and hardness maximization
23. Molecular simulation and experimental study on thermal decomposition of N,N′-dinitrosopentamethylenetetramine
24. DFT studies on nitrogen-rich pyrazino [2, 3-e] [1, 2, 3, 4] tetrazine–based high–energy density compounds
25. Modeling cobalt–nitrogen compounds as catalysts for dissociation of H2O
26. Theoretical assessment of donor–acceptor complexes [X(PPh3)2 → AlH2]+ (X = C–Pb): structures and bonding
27. Benchmark DFT studies on C–CN homolytic cleavage and screening the substitution effect on bond dissociation energy
28. Hydrogenation of graphene nanoflakes and C–H bond dissociation of hydrogenated graphene nanoflakes: a density functional theory study
29. Interaction energies and structures of the = 1–3) complexes
30. Development of validated QSPR models for O–H bond dissociation energy in substituted phenols
31. Molecular modeling of major tobacco alkaloids in mainstream cigarette smoke
32. Radical decomposition reactions: factors affecting transition-state energetics and geometries
33. Kinetic analysis of free radical generation by peroxy, hydroxy, and alkoxy derivatives of 10-dihydroartemisinin
34. The enthalpies of formation and reorganization of aromatic radicals
35. Computational investigation of the formation and isomerization pathways of CH3SNO2 and the S–N bond dissociation energies of CH3S(O) n NO2 (n = 0, 1, 2) species
36. Homodesmotic method of determining the O–H bond dissociation energies in phenols
37. A theoretical investigation into the strength of N–NO2 bonds, ring strain and electrostatic potential upon formation of intermolecular H-bonds between HF and the nitro group in nitrogen heterocyclic rings C n H2n N–NO2 (n = 2–5), RDX and HMX
38. Theoretical investigation on the nitrogen-rich energetic compound 5-nitro-2-nitratomethyl-1,2,3,4-tetrazole
39. Bio-activation of 4-alkyl analogs of 1,4-dihydropyridine mediated by cytochrome P450 enzymes
40. A theoretical study on the strength of the C–NO2 bond and ring strain upon the formation of the intermolecular H-bonding interaction between HF and nitro group in nitrocyclopropane, nitrocyclobutane, nitrocyclopentane or nitrocyclohexane
41. Theoretical insight on atmospheric chemistry of HFE-365mcf3: reactions with OH radicals, atmospheric lifetime, and fate of alkoxy radicals (CF3CF2CH(O•)OCH3/CF3CF2CH2OCH2O•)
42. Theoretical studies on two novel series of energetic cyclic nitramines
43. QSAR and mechanisms of radical scavenging activity of phenolic and anilinic compounds using structural, electronic, kinetic, and thermodynamic parameters
44. Quantum-chemical studies of the structure and performance properties of 5-(1,2,4-triazol-C-yl)tetrazol-1-ols
45. Sequential bond energies and structures of the Cr + ⋅(N 2 ) n , n =1 −4
46. A computational study on kinetics, mechanism and thermochemistry of gas-phase reactions of 3-hydroxy-2-butanone with OH radicals
47. Some features of the ammonia synthesis mechanism on an iron catalyst
48. DFT study of mechanisms of the antioxidant effect of natural polyhydroxy-1,4-naphthoquinones. Reactions of echinamines A and B, metabolites of sea urchin Scaphechinus mirabilis, with hydroperoxyl radical
49. Is 1-nitro-1-triazene a high energy density material?
50. Theoretical investigation on the structure and performance of N, N′-azobis-polynitrodiazoles
Catalog
Books, media, physical & digital resources
Discovery Service for Jio Institute Digital Library
For full access to our library's resources, please sign in.