298 results on '"Gorb L"'
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2. First-principles molecular dynamics investigation of thermal and mechanical stability of the TiN(001)/AlN and ZrN(001)/AlN heterostructures
3. Comparative investigation of NbN and Nb-Si-N films: Experiment and theory
4. Theoretical Study of One-Electron Reduction And Oxidation Potentials of N-Heterocyclic Compounds
5. The effect of nitroaromatics’ composition on their toxicity in vivo: Novel, efficient non-additive 1D QSAR analysis
6. Efficient and accurate ab initio prediction of thermodynamic parameters for intermolecular complexes
7. Electron Correlated Ab Initio Study of Amino Group Flexibility for Improvement of Molecular Mechanics Simulations on Nucleic Acid Conformations and Interactions
8. Hydrogen bonding of thymine and uracil with surface of dickite: An ab initio study
9. An ab initio Quantum-Chemical Study of C6H5S(O)CH3 and C6H5S(O)CF3
10. Theoretical study of adsorption of Sarin and Soman on tetrahedral edge clay mineral fragments
11. A Nonempirical Quantum-Chemical Study and Natural Bond Orbital Analysis of C6H5XCY3 Species (X = SO or SO2, Y = H or F)
12. Adsorption of sarin and soman on dickite; an ab initio ONIOM study
13. The origin of the interaction of 1,3,5-trinitrobenzene with siloxane surface of clay minerals
14. Molecular mechanics description of cytosine energy and geometry using preliminary ab initio results
15. Interactions of model organic species and explosives with clay minerals
16. The study of three-dimensional structure of caffeine associates using computational and experimental methods
17. Quantum-chemical cluster models for hypervalency coordination environments in aluminum oxides
18. Chapter 12 Interactions of model organic species and explosives with clay minerals
19. Ab initio quantum chemical calculation of the mechanism for molecular addition of chlorine to acetylene in the gas phase
20. A theoretical investigation of tautomeric equilibria and proton transfer in isolated and monohydrated cytosine and isocytosine molecules
21. A quantum chemical based toxicity study of estimated reduction potential and hydrophobicity in series of nitroaromatic compounds
22. In silico kinetics of alkaline hydrolysis of 1,3,5-trinitro-1,3,5-triazinane (RDX): M06-2X investigation
23. Theoretical study of the adsorption and decomposition of Sarin on magnesium oxide
24. Comparative investigation of NbN and Nb–Si–N films: experiment and theory
25. Chemical nature of the lewis acid center of dehydroxylated aluminosilicate catalysts
26. Relation between activity and selectivity in electrophilic substituents in five-membered heteroaromatic compounds. 3. Electronic effects of substituents
27. Quantum-chemical investigation of the nature of Al2O3 adsorption and catalytic centers at low coverages
28. Role of charge transfer in aromatic electrophilic substitution reactions
29. Correlation of activity and selectivity in electrophilic substitution reactions of five-membered heteroaromatic compounds. Communication 5. Application of static reactivity indices
30. Quantum-chemical investigation of the effect of the solvent on the electronic structure and reactivity of molecules. Communication 4. Effect of ionic association and the dielectric continuum on the energetics of a 1,2-proton shift
31. Mesoionic compounds with a bridged nitrogen atom. 6. Polymethine dyes of the thiazolo[3,2-α] quinolinium 1-oxide series
32. Thiazolopyridinium salts with an active methyl group and cyanine dyes based on them
33. Mesoionic compounds with a bridging nitrogen atom: 1. Investigation of the product from dehydrating cyclization of (2-pyridylthio)acetic acid
34. Mesoionic compounds with a bridged nitrogen atom. 2. Compounds of the thiazolo[3,2-a]pyridinium 3-oxide series
35. Relationship of activity and selectivity in electrophilic substitution reactions in five-membered heteroaromatic compounds Communication 4. The mechanism for the transmission of electronic effects
36. Mesoionic compounds with a bridged nitrogen atom. 4. Thiazolo[3, 2-a]quinolinium 1-oxide derivatives
37. Quantum-chemical investigation of the 1,2-proton shift in protonated five-membered aromatic heterocycles
38. Synthesis and reactions of some derivatives of 1,2-dihydrothiazolo [3,2-a]pyridinium salts
39. QSPR ANALYSIS OF TEMPERATURE RELATED AQUEOUS SOLUBILITY OF ORGANIC COMPOUNDS
40. Quantum-chemical and experimental study of cyclotrimerization of acetylene and heterocyclization of acetylene with nitriles
41. Mesoionic compounds with a bridged nitrogen atom. 3. Reactions of 2-[(1-methyl-2-pyridiniathio)acetyl]-thiazolo[3,2-a]pyridinium 3-oxide methylsulfate
42. Chlorination of 4-methyl-8-methoxy-2,3-dihydro-1H,1,5-benzodiazepin-2-one
43. Quantum chemical investigation of the effect of the solvent on the electronic structure and reactivity of molecules. Communication 5. Effect of ion association on acid-catalyzed H-D exchange in toluene
44. Some reactions of 2-methyl-3-ethoxycarbonyl-1,4,5,6-tetrahydropyridine-6-thione
45. Interaction of 2'-deoxyguanosine with cis-2-butene-1,4-dial: Computational approach to analysis of multistep chemical reactions
46. Thermodynamic Control on the Redox Fate of Nitroaromatic and Cylic Nitramine Explosives
47. Predictions of Gibbs Free Energies for the Adsorption of Polyaromatic and Nitroaromatic Environmental Contaminants on Carbonaceous Materials: Efficient Computational Approach
48. Can the Gibbs Free Energy of Adsorption Be Predicted Efficiently and Accurately: An M05-2X DFT Study
49. ChemInform Abstract: Water-Assisted Reactions in Aqueous Solution.
50. ChemInform Abstract: Epoxy Derivatives of N-Arylsulfonylbicyclo(2.2.1)hept-2-ene-exo-5- methylamines
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