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Quantum-Chemical Calculations of Molecular Systems as the Basis of Nanotechnologies in Applied Quantum Chemistry. Volume 3
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Editors: G.E. Zaikov and V.A. Babkin (Russian Academy of Sciences, Moscow, Russia)
Book Description:
This book presents current research in the study of quantum-chemical calculations of various molecular systems. The research results presented suggest that the development of nanotechnologies will offer new and more effect advancements for the improvement of penicillins, vitamins and catalysts. The results of quantum-chemical calculations of various molecular systems presented here are the first step toward the development of new nanotechnologies. (Imprint: Nova)

Table of Contents:
Part I. Quantum-chemical calculation of chemical compounds, synthesized by laureates of Nobel Prize, pp. 1

1. Geometrical and electronic structure of molecule terpene-menthol by method AB INITIO, pp. 3-5
(V.A. Babkin, А.V. Tsykanov, G.E. Zaikov)

2. Geometrical and electronic structure of molecule ammonia by method AB INITIO, pp. 7-9
(V.A. Babkin, V.Yu. Dmitriev, G.E. Zaikov)

3. Geometrical and electronic structure of molecule α-terpinol by method MNDO, pp. 11-13
(V.A. Babkin, А.V. Tsykanov)

Part II. Quantum-chemical calculation of cellulose, pp. 15

4. Geometrical and electronic structure of molecule dinitrocellulose by method MNDO, pp. 17-20
(V.A. Babkin, А.В. Tsykanov)

Part III. Quantum-chemical calculation of medical products, pp. 21

5. Geometrical and electronic structure of molecule acetyl chloride by method MNDO, pp. 23-24
(V.A. Babkin, V.Yu. Dmitriev)

6. Geometrical and electronic structure of molecule 4-methyl-2,6,7,3-oxa-1-fosfabicyclo[2,2,2]octane by method MNDO, pp. 25-27
(V.A. Babkin, V.Yu. Dmitriev)

Part IV. Quantum-chemical calculation of jet engine fuels, pp. 29

7. Geometrical and electronic structure of molecule dimethylhydrazine by method AB INITIO, pp. 31-33
(V.A. Babkin, V.Yu. Dmitriev, G.E. Zaikov)

8. Geometrical and electronic structure of molecule hydrogen peroxide by method AB INITIO, pp. 35-36
(V.A. Babkin, V.Yu. Dmitriev, G.E. Zaikov)

Part V. Quantum-chemical calculation in biochemistry, pp. 37

9. Geometrical and electronic structure of molecule adenine by method AB INITIO, pp. 39-42
(V.A. Babkin, V.Yu. Dmitriev, E.S. Titova., G.E. Zaikov)

10. Geometrical and electronic structure of molecule guanine by method AB INITIO, pp. 43-46
(V.A. Babkin, V.Yu. Dmitriev, E.S. Titova., G.E. Zaikov)

Part VI. Quantum-chemical calculation of linear olefins of cationic polymerization by method AB INITIO, pp. 47

11. Geometrical and electronic structure of molecule dekene-1 by method AB INITIO, pp. 49-52
(V.A. Babkin, V.Yu. Dmitriev, G.E. Zaikov)

12. Geometrical and electronic structure of molecule nonene-1 by method AB INITIO, pp. 53-56
(V.A. Babkin, V.Yu. Dmitriev, G.E. Zaikov)

13. Geometrical and electronic structure of molecule octene-1 by method AB INITIO, pp. 57-60
(V.A. Babkin, V.Yu. Dmitriev, G.E. Zaikov)

Part VII. Quantum-chemical calculation of linear olefins by method MNDO, pp. 61

14. Geometrical and electronic structure of molecule dekene-1 by method MNDO, pp. 63-65
(V.A. Babkin, V.Yu. Dmitriev, G.E. Zaikov)

15. Geometrical and electronic structure of molecule nonene-1 by method MNDO, pp. 67-69
(V.A. Babkin, V.Yu. Dmitriev, G.E. Zaikov)

16. Geometrical and electronic structure of molecule octene-1 by method MNDO, pp. 71-73
(V.A. Babkin, V.Yu. Dmitriev, G.E. Zaikov)

Part VIII. Quantum-chemical calculation of linear olefins of cationic polymerization, branched out in α-position in relation to double bond by method AB INITIO, pp. 75

17. Geometrical and electronic structure of molecule 3-methylpentene-1 by method AB INITIO, pp. 77-79
(V. A. Babkin, V. V. Galenkin)

Part IX. Quantum-chemical calculation of linear monomers, branched out in α-position in relation to double bond by method MNDO, pp. 81

18. Geometrical and electronic structure of molecule 3-methylpentene-1 by method MNDO, pp. 83-85
(V. A. Babkin, V. V. Galenkin)

Part X. Quantum-chemical calculation of linear monomers, branched out in γ-, δ , ε-position in relation to double bond by AB INITIO, pp. 87

19. Geometrical and electronic structure of molecule 5-methylhexene-1 by method AB INITIO, pp. 89-92
(V.A. Babkin, D.S. Andreev)

20. Geometrical and electronic structure of molecule 5-methylheptene-1 by method AB INITIO, pp. 93-96
(V.A. Babkin, D.S. Andreev)

21. Geometrical and electronic structure of molecule 6-methylheptene-1 by method AB INITIO, pp. 97-100
(V.A. Babkin, D.S. Andreev)

Part XI. Quantum-chemical calculation of isoolefins by method AB INITIO, pp. 101

22. Geometrical and electronic structure of molecule 2-ethylebutene-1 by method AB INITIO, pp. 103-106
(V.A. Babkin, D.S. Andreev)

23. Geometrical and electronic structure of molecule 2,3-dimethylbutene-1 by method AB INITIO, pp. 107-110
(V.A. Babkin, D.S. Andreev)

Part XII. Quantum-chemical calculation of isoolefins by method MNDO, pp. 111

24. Geometrical and electronic structure of molecule 2-ethylebutene-1 by method MNDO, pp. 113-115
(V.A. Babkin, D.S. Andreev)

25. Geometrical and electronic structure of molecule 2,3-dimethylbutene-1 by method MNDO, pp. 117-119
(V.A. Babkin, D.S. Andreev)

Part XIII. Quantum-chemical calculation of dienes and trienes by method AB INITIO, pp. 121

26. Geometrical and electronic structure of molecule trans-3-methylpentadiene-1,3 by method AB INITIO, pp. 123-126
(V.A. Babkin, D.S. Andreev)

27. Geometrical and electronic structure of molecule cis-3-methylpentadiene-1,3 by method AB INITIO, pp. 127-130
(V.A. Babkin, D.S. Andreev)

28. Geometrical and electronic structure of molecule 4-methylpentadiene-1,3 by method AB INITIO, pp. 131-134
(V.A. Babkin, D.S. Andreev)

29. Geometrical and electronic structure of molecule 2,4-dimethylpentadiene-1,3 by method AB INITIO, pp. 135-138
(V.A. Babkin, D.S. Andreev)

30. Geometrical and electronic structure of molecule 1,1,4,4-tetramethylbutadiene-1,3 by method AB INITIO, pp. 139-142
(V.A. Babkin, D.S. Andreev)

31. Geometrical and electronic structure of molecule mircen by method AB INITIO., pp. 143-146
(V.A. Babkin, D.S. Andreev)

Part XIV. Quantum-chemical calculation of dienes and trienes by method MNDO, pp. 147

32. Geometrical and electronic structure of molecule cis-3-methylpentadiene-1,3 by method MNDO, pp. 149-151
(V.A. Babkin, D.S. Andreev)

33. Geometrical and electronic structure of molecule 4-methylpentadiene-1,3 by method MNDO, pp. 153-155
(V.A. Babkin, D.S. Andreev)

34. Geometrical and electronic structure of molecule 1,1,4,4-tetramethylbutadiene-1,3 by method MNDO, pp. 157-159
(V.A. Babkin, D.S. Andreev)

35. Geometrical and electronic structure of molecule mircen by method MNDO, pp. 161-163
(V.A. Babkin, D.S. Andreev)

36. Geometrical and electronic structure of molecule 2-phenylbutadiene-1,3 by method MNDO, pp. 165-167
(V.A. Babkin, D.S. Andreev)

Part XV. Styrene and its derivations, pp. 169

37. Geometrical and electronic structure of molecule trans-p-metoxi-β-methystyrene by method MNDO, pp. 171-173
(V.A. Babkin, D.S. Andreev)

38. Geometrical and electronic structure of molecule cis-β-n-propilstyrene by method MNDO, pp. 175-177
(V.A. Babkin, D.S. Andreev)

39. Geometrical and electronic structure of molecule cis-p-etoxi-β-methylstyrene by method MNDO, pp. 179-181
(V.A. Babkin, D.S. Andreev)

40. Geometrical and electronic structure of molecule trans-p-etoxi-β-methylstyrene by method MNDO, pp. 183-185
(V.A. Babkin, D.S. Andreev)

Part XVI. Indene and its его derivations, pp. 187

41. Geometrical and electronic structure of molecule 1,4 -(1,1-diindenyl)trans-butene-2 by method MNDO, pp. 189-191
(V.A. Babkin, I.N. Kozlov)

42. Geometrical and electronic structure of molecule 1,2 -(3,3-diindenyl)butan by method MNDO, pp. 193-196
(V.A. Babkin, I.N. Kozlov)

43. Geometrical and electronic structure of molecule 1,2-(3,3-diindenyl)etan by method MNDO, pp. 197-200
(V.A. Babkin, I.N. Kozlov)

Part XVII. Bicyclic olefins, pp. 201

44. Geometrical and electronic structure of molecule 2-(bicyclo[2,2,1]heptan)propene by method AB INITIO, pp. 203-206
(V.A. Babkin, D.S. Andreev)

45. Geometrical and electronic structure of molecule 2-vinilbicyclo[2,2,1]heptan by method AB INITIO, pp. 207-210
(V.A. Babkin, D.S. Andreev)

46. Geometrical and electronic structure of molecule 2-methylene-3,3-dimethylbicyclo[2,2,1]heptane by method AB INITIO., pp. 211-214
(V.A. Babkin, D.S. Andreev)

47. Geometrical and electronic structure of molecule 2-methylbicyclo[2,2,1]geptan by method AB INITIO, pp. 215-218
(V.A. Babkin, D.S. Andreev)

Part XVIII. Compound with small cycles, pp. 219

48. Geometrical and electronic structure of molecule ethylcyclopropane by method AB INITIO, pp. 221-224
(V.A. Babkin, D.S. Andreev, E.S. Titova)

49. Geometrical and electronic structure of molecule cyclopropane by method AB INITIO, pp. 225-228
(V.A. Babkin, D.S. Andreev, E.S. Titova)

About The Editors, pp. 229-230

Index

   Series:
      Nanotechnology Science and Technology
      Chemistry Research and Applications
   Binding: Hardcover
   Pub. Date: 2012
   Pages: 7 x 10 (NBC - C)
   ISBN: 978-1-61324-283-4
   Status: AV
  
Status Code Description
AN Announcing
FM Formatting
PP Page Proofs
FP Final Production
EP Editorial Production
PR At Prepress
AP At Press
AV Available
  
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Quantum-Chemical Calculations of Molecular Systems as the Basis of Nanotechnologies in Applied Quantum Chemistry. Volume 3