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Computational Chemistry: Reviews Of Current Trends

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Title: Computational Chemistry: Reviews Of Current Trends
Description: The gap between experimental objects and models for calculations in chemistry is being bridged. The size of experimental nano-objects is decreasing, while reliable calculations are feasible for larger and larger molecular systems. The results of these calculations for isolated molecules are becoming more relevant for experiments. However, there are still significant challenges for computational methods. This series of books presents reviews of current advances in computational methodologies and applications.Chapter 1 of this volume provides an overview of the theoretical and numerical aspects in the development of the polarizable continuum model (PCM). Chapter 2 demonstrates a multiplicative scheme used to estimate the properties of two- and three-dimensional clusters from the properties of their one-dimensional components. Chapter 3 discusses the application of ab initio methods for a reliable evaluation of the characteristics of hydrogen-bonded and van der Waals complexes.Ab initio quantum-chemical methods are popular among researchers investigating various aspects of DNA. The properties of DNA base polyads linked by base-base hydrogen bonds are reviewed in Chapter 4, while Chapter 5 reviews the primary radiation-induced defects in nucleic acid building blocks, and how DNA can be influenced by chemical and environmental effects. Finally, Chapter 6 discusses available experimental data of DNA bases, base pairs, and their complexes with water.
Authors: David M Close, Jerzy Leszczynski, Michael Meyer
Resource Type: eBook.
Subjects: Chemistry--Mathematics, Chemistry--Data processing, Biochemistry--Mathematics, Biochemistry--Data processing
Categories: SCIENCE / Chemistry / Physical & Theoretical, SCIENCE / Chemistry / General
Database: eBook Collection (EBSCOhost)
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Header DbId: nlebk
DbLabel: eBook Collection (EBSCOhost)
An: 134089
RelevancyScore: 985
AccessLevel: 6
PubType: eBook
PubTypeId: ebook
PreciseRelevancyScore: 985.343994140625
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  Data: Computational Chemistry: Reviews Of Current Trends
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  Data: The gap between experimental objects and models for calculations in chemistry is being bridged. The size of experimental nano-objects is decreasing, while reliable calculations are feasible for larger and larger molecular systems. The results of these calculations for isolated molecules are becoming more relevant for experiments. However, there are still significant challenges for computational methods. This series of books presents reviews of current advances in computational methodologies and applications.Chapter 1 of this volume provides an overview of the theoretical and numerical aspects in the development of the polarizable continuum model (PCM). Chapter 2 demonstrates a multiplicative scheme used to estimate the properties of two- and three-dimensional clusters from the properties of their one-dimensional components. Chapter 3 discusses the application of ab initio methods for a reliable evaluation of the characteristics of hydrogen-bonded and van der Waals complexes.Ab initio quantum-chemical methods are popular among researchers investigating various aspects of DNA. The properties of DNA base polyads linked by base-base hydrogen bonds are reviewed in Chapter 4, while Chapter 5 reviews the primary radiation-induced defects in nucleic acid building blocks, and how DNA can be influenced by chemical and environmental effects. Finally, Chapter 6 discusses available experimental data of DNA bases, base pairs, and their complexes with water.
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  Data: <searchLink fieldCode="AR" term="%22David+M+Close%22">David M Close</searchLink><br /><searchLink fieldCode="AR" term="%22Jerzy+Leszczynski%22">Jerzy Leszczynski</searchLink><br /><searchLink fieldCode="AR" term="%22Michael+Meyer%22">Michael Meyer</searchLink>
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  Data: <searchLink fieldCode="DE" term="%22Chemistry--Mathematics%22">Chemistry--Mathematics</searchLink><br /><searchLink fieldCode="DE" term="%22Chemistry--Data+processing%22">Chemistry--Data processing</searchLink><br /><searchLink fieldCode="DE" term="%22Biochemistry--Mathematics%22">Biochemistry--Mathematics</searchLink><br /><searchLink fieldCode="DE" term="%22Biochemistry--Data+processing%22">Biochemistry--Data processing</searchLink>
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RecordInfo BibRecord:
  BibEntity:
    Classifications:
      – Code: 540.151
        Scheme: ddc
        Type: prePub
    Languages:
      – Code: eng
        Text: English
    Subjects:
      – SubjectFull: Chemistry--Mathematics
        Type: general
      – SubjectFull: Chemistry--Data processing
        Type: general
      – SubjectFull: Biochemistry--Mathematics
        Type: general
      – SubjectFull: Biochemistry--Data processing
        Type: general
    Titles:
      – TitleFull: Computational Chemistry: Reviews Of Current Trends
        Type: main
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      – PersonEntity:
          Name:
            NameFull: David M Close
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          Name:
            NameFull: Jerzy Leszczynski
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            NameFull: Michael Meyer
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            NameFull: David M Close
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          Name:
            NameFull: Jerzy Leszczynski
      – PersonEntity:
          Name:
            NameFull: Michael Meyer
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          Dates:
            – D: 01
              M: 01
              Type: published
              Y: 2003
            – D: 04
              M: 02
              Type: profile
              Y: 2014
          Identifiers:
            – Type: isbn-print
              Value: 9789812387028
            – Type: isbn-electronic
              Value: 9789812564368
          Titles:
            – TitleFull: Computational Chemistry: Reviews Of Current Trends
              Type: main
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