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Quantum-Chemical Calculations of Molecular Systems as the Basis of Nanotechnologies in Applied Quantum Chemistry. Volume 1
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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:
Preface

Part I. Quantum-chemical calculation of chemical compounds, synthesized by laureates of Nobel Prize

Chapter 1: Geometrical and electronic structure of molecule vitamin С by method MNDO (pp. 3-5)
(V.A. Babkin, D.S. Andreev, E.S. Titova)

Chapter 2: Geometrical and electronic structure of molecule benzilpenicillin by method AB INITIO (pp. 7-10)
(V.A. Babkin, V.Yu. Dmitriev, G.E. Zaikov)

Chapter 3: Geometrical and electronic structure of molecule vitamin A by method MNDO (pp. 11-14)
(V.A. Babkin, D.S. Andreev, E.S. Titova, G.E. Zaikov)

Part II. Quantum-chemical calculation of liquid crystal

Chapter 4: Geometrical and electronic structure of molecules nematic, smectic, holesteric liquid crystal by method MNDO (pp. 17-24)
(V.A. Babkin, D.S. Andreev)

Chapter 5: Geometrical and electronic structure of molecule holesterinbenzoat by method MNDO (pp. 25-28)
(V.A. Babkin, V.Yu. Dmitriev, G.E. Zaikov)

Part III. Quantum-chemical calculation of cellulose

Chapter 6: Geometrical and electronic structure of molecule cellulose by method AB INITIO (pp. 31-34)
(V.A. Babkin, А.В. Tsykanov)

Part IV. Quantum-chemical calculation of medical products
Chapter 7: Quantum-chemical analysis of reactivity of S- and О-anions, generated from 6-methyl-2-thio-, 2-alkyl(aralkyl)thiouracils (pp. 37-45)
(A.I. Rakhimov, E.S. Titova, R.G. Fedunov, V.A. Babkin, G.E. Zaikov)

Chapter 8: S- and O-anions, generated from 6-methyl-2-thio-, 2-thioalkyl(aralkyl)uracils, in synthesis of S-mono- and S-,О-diderivations (pp. 47-61)
(A.I. Rakhimov, E.S. Titova, R.G. Fedunov, V.A. Babkin)

Chapter 9: Quantum chemical research of mechanism synthesys of 2-methylsulfanil-4-оxymethyl pyrimidine (pp. 63-79)
(V.A. Babkin, R.G. Fedunov, A.I. Rahimov, E.S. Titova)

Part V. Quantum-chemical calculation of jet engine fuels

Chapter 10: Parameters of burning rocket fuels in dioxifluoride (pp. 83-87)
(V.A.. Babkin V.A., Tsykanov A.V., Fedunov R.G)

Chapter 11: Geometrical and electronic structure of molecule aniline by method AB INITIO (pp. 89-91)
(V.A. Babkin, V.Yu. Dmitriev, G.E. Zaikov)

Part VI. Quantum-chemical calculation in biochemistry

Chapter 12: Geometrical and electronic of the structure of monoaminocarboxylic acids pp. 95-105)
(V.A. Babkin., A.V. Tsykanov, G.E. Zaikov, О.P.Вuzinova, А.I.Rakhimov)

Part VII. Quantum-chemical calculation of linear olefins of cationic polymerization by method AB INITIO

Chapter 13: Geometrical and electronic structure of molecule butene-1 by method AB INITIO (pp. 109-111)
(V.A. Babkin, V.Yu. Dmitriev, G.E. Zaikov)

Chapter 14: Geometrical and electronic structure of molecule butene-2 by method AB INITIO (pp. 113-115)
(V.A. Babkin, V.Yu. Dmitriev, G.E. Zaikov)

Part VIII. Quantum-chemical calculation of linear olefins by method MNDO

Chapter 15: Geometrical and electronic structure of molecule butene-1 by method MNDO (pp. 119-121)
(V.A. Babkin, V.Yu. Dmitriev, G.E. Zaikov)

Chapter 16: Geometrical and electronic structure of molecule butene-2 by method MNDO (pp. 123-125)
(A. Babkin, V.Yu. Dmitriev, G.E. Zaikov)

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

Chapter 17: Geometrical and electronic structure of molecule 3,3-dimethylbutene-1 by method AB INITIO (pp. 129-131)
(V. A. Babkin, V. V. Galenkin)

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

Chapter 18: Geometrical and electronic structure of molecule 3,3-dimethylbutene-1 by method MNDO (pp. 135-137)
(V. A. Babkin, V. V. Galenkin)
Part XI. Quantum-chemical calculation of linear monomers, branched out in β-position in relation to double bond by method AB INITIO

Chapter 19: Geometrical and electronic structure of molecule 4,4-dimethylpentene-1 by method AB INITIO (pp. 141-143)
(V.A. Babkin, D.S. Andreev)

Chapter 20: Geometrical and electronic structure of molecule 4-methylhexene-1 by method AB INITIO (pp. 145-147)
(V.A. Babkin, D.S. Andreev)

Chapter 21: Geometrical and electronic structure of molecule 4-methylpentene-1 by method AB INITIO (pp. 149-151)
(V.A. Babkin, D.S. Andreev)

Part XII. Quantum-chemical calculation of isoolefins by method AB INITIO

Chapter 22: Geometrical and electronic structure of molecule isobutylene by method AB INITIO (pp. 155-157)
(V.A. Babkin, D.S. Andreev)

Chapter 23: Geometrical and electronic structure of molecule 2-methylbutene-1 by method AB INITIO (pp. 159-161)
(V.A. Babkin, D.S. Andreev)

Part XIII. Quantum-chemical calculation of isoolefins by method MNDO

Chapter 24: Geometrical and electronic structure of molecule isobutylene by method MNDO (pp. 135-167)
(V.A. Babkin, D.S. Andreev)

Chapter 25: Geometrical and electronic structure of molecule 2-methylbutene-1 by method MNDO (pp. 169-171)
(V.A. Babkin, D.S. Andreev)

Part XIV. Quantum-chemical calculation of dienes and trienes by method AB INITIO

Chapter 26: Geometrical and electronic structure of molecule butadienee-1,3 by method AB INITIO (pp. 175-177)
(V.A. Babkin, D.S. Andreev)

Chapter 27: Geometrical and electronic structure of molecule 2-methylbutadiene-1,3 by method AB INITIO (pp. 179-181)
(V.A. Babkin, D.S. Andreev)

Chapter 28: Geometrical and electronic structure of molecule 2,3-dimethylbutadiene-1,3 by method AB INITIO (pp. 183-185)
(V.A. Babkin, D.S. Andreev)

Chapter 29: Geometrical and electronic structure of molecule pentadien-1,3 by method AB INITIO (pp. 187-189)
(V.A. Babkin, D.S. Andreev)

Part XV. Quantum-chemical calculation of dienes and trienes by method MNDO

Chapter 30: Geometrical and electronic structure of molecule butadiene-1,3 by method MNDO (pp. 193--195)
(V.A. Babkin, D.S. Andreev)

Chapter 31: Geometrical and electronic structure of molecule 2-methylbutadiene-1,3 by method MNDO (pp. 197-199)
(V.A. Babkin, D.S. Andreev)

Chapter 32: Geometrical and electronic structure of molecule 2,3-dimethylbutadiene-1,3 by method MNDO (pp. 201-203)
(V.A. Babkin, D.S. Andreev)

Chapter 33: Geometrical and electronic structure of molecule pentadien-1,3 by method MNDO (pp. 205-206)
(V.A. Babkin, D.S. Andreev)

Chapter 39: Geometrical and electronic structure of molecule exo-dicyclopentadiene by method AB INITIO (pp. 249-252)
(V.A. Babkin, D.S. Andreev)

Chapter 40: Geometrical and electronic structure of molecule endo-dicyclopentadiene by method AB INITIO (pp. 253-256)
(V.A. Babkin, D.S. Andreev)

Chapter 41: Geometrical and electronic structure of molecule 9,10-dihydro-endo-dicyclopentadiene by method AB INITIO (pp. 257-260)
(V.A. Babkin, D.S. Andreev)

Chapter 42: Geometrical and electronic structure of molecule 1,2-dihydro-endo-dicyclopentadien by method AB INITIO (pp. 261-264)
(V.A. Babkin, D.S. Andreev)

Part XIX. Compound with small cycles

Chapter 43: Geometrical and electronic structure of molecule 1,2-dimethylcyclopropan by method AB INITIO (pp. 267-269)
(V.A. Babkin, D.S. Andreev, E.S. Titova)

Chapter 44: Geometrical and electronic structure of molecule 1,1-dimethylcyclopropane by method AB INITIO (pp. 271-273)
(V.A. Babkin, D.S. Andreev E.S. Titova)

Index

   Series:
      Nanotechnology Science and Technology
      Chemistry Research and Applications
   Binding: Hardcover
   Pub. Date: 2012
   Pages: 7 x 10 280 pp.
   ISBN: 978-1-61324-244-5
   Status: AV
  
Status Code Description
AN Announcing
FM Formatting
PP Page Proofs
FP Final Production
EP Editorial Production
PR At Prepress
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Quantum-Chemical Calculations of Molecular Systems as the Basis of Nanotechnologies in Applied Quantum Chemistry. Volume 1