skip to content
Computational chemistry : introduction to the theory and applications of molecular and quantum mechanics Preview this item
ClosePreview this item
Checking...

Computational chemistry : introduction to the theory and applications of molecular and quantum mechanics

Author: Errol Lewars
Publisher: Boston : Kluwer Academic, ©2003.
Edition/Format:   eBook : Document : EnglishView all editions and formats
Database:WorldCat
Summary:
Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field,  Read more...
Rating:

(not yet rated) 0 with reviews - Be the first.

Subjects
More like this

 

Find a copy online

Links to this item

Find a copy in the library

&AllPage.SpinnerRetrieving; Finding libraries that hold this item...

Details

Genre/Form: Electronic books
Additional Physical Format: Print version:
Lewars, Errol.
Computational chemistry.
Boston : Kluwer Academic, ©2003
(DLC) 2003544959
(OCoLC)52232764
Material Type: Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: Errol Lewars
ISBN: 0306483912 9780306483912 1402072856 9781402072857
OCLC Number: 54933062
Description: 1 online resource (x, 471 pages) : illustrations (some color)
Contents: 1: An outline of what computational chemistry is all about --
2: The concept of the potential energy surface --
3: Molecular mechanics --
4: Introduction to quantum mechanics in computational chemistry --
5: Ab initio calculations --
6: Semiempirical calculations --
7: Density functional calculations --
8: Literature, software, books and websites --
References --
Index.
Responsibility: Errol Lewars.
More information:

Abstract:

Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hckel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.

Reviews

User-contributed reviews
Retrieving GoodReads reviews...
Retrieving DOGObooks reviews...

Tags

Be the first.
Confirm this request

You may have already requested this item. Please select Ok if you would like to proceed with this request anyway.

Linked Data


Primary Entity

<http://www.worldcat.org/oclc/54933062> # Computational chemistry : introduction to the theory and applications of molecular and quantum mechanics
    a schema:CreativeWork, schema:Book, schema:MediaObject ;
   library:oclcnum "54933062" ;
   library:placeOfPublication <http://id.loc.gov/vocabulary/countries/mau> ;
   library:placeOfPublication <http://dbpedia.org/resource/Boston> ; # Boston
   schema:about <http://experiment.worldcat.org/entity/work/data/793927918#Topic/physical_chemistry> ; # Physical Chemistry
   schema:about <http://id.loc.gov/authorities/subjects/sh2003006495> ; # Chemistry--Data processing
   schema:about <http://id.worldcat.org/fast/1715687> ; # Chemistry--Data processing
   schema:about <http://experiment.worldcat.org/entity/work/data/793927918#Topic/science_chemistry_physical_&_theoretical> ; # SCIENCE--Chemistry--Physical & Theoretical
   schema:about <http://experiment.worldcat.org/entity/work/data/793927918#Topic/physical_organic_chemistry> ; # Physical organic chemistry
   schema:about <http://experiment.worldcat.org/entity/work/data/793927918#Topic/computer_applications_in_chemistry> ; # Computer Applications in Chemistry
   schema:about <http://dewey.info/class/541.0113/e22/> ;
   schema:about <http://experiment.worldcat.org/entity/work/data/793927918#Topic/molecular_structure_computer_simulation> ; # Molecular structure--Computer simulation
   schema:about <http://experiment.worldcat.org/entity/work/data/793927918#Topic/quantum_chemistry_computer_simulation> ; # Quantum chemistry--Computer simulation
   schema:about <http://experiment.worldcat.org/entity/work/data/793927918#Topic/chemistry_physical_and_theoretical_computer_simulation> ; # Chemistry, Physical and theoretical--Computer simulation
   schema:about <http://experiment.worldcat.org/entity/work/data/793927918#Topic/chemistry> ; # Chemistry
   schema:about <http://id.worldcat.org/fast/853344> ; # Chemistry, Physical and theoretical--Computer simulation
   schema:bookFormat schema:EBook ;
   schema:copyrightYear "2003" ;
   schema:creator <http://viaf.org/viaf/78817324> ; # Errol Lewars
   schema:datePublished "2003" ;
   schema:description "1: An outline of what computational chemistry is all about -- 2: The concept of the potential energy surface -- 3: Molecular mechanics -- 4: Introduction to quantum mechanics in computational chemistry -- 5: Ab initio calculations -- 6: Semiempirical calculations -- 7: Density functional calculations -- 8: Literature, software, books and websites -- References -- Index."@en ;
   schema:description "Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hckel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers."@en ;
   schema:exampleOfWork <http://worldcat.org/entity/work/id/793927918> ;
   schema:genre "Electronic books"@en ;
   schema:inLanguage "en" ;
   schema:isSimilarTo <http://www.worldcat.org/oclc/52232764> ;
   schema:name "Computational chemistry : introduction to the theory and applications of molecular and quantum mechanics"@en ;
   schema:productID "54933062" ;
   schema:publication <http://www.worldcat.org/title/-/oclc/54933062#PublicationEvent/boston_kluwer_academic_2003> ;
   schema:publisher <http://experiment.worldcat.org/entity/work/data/793927918#Agent/kluwer_academic> ; # Kluwer Academic
   schema:url <http://public.eblib.com/choice/publicfullrecord.aspx?p=3035973> ;
   schema:url <http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=105483> ;
   schema:url <http://dx.doi.org/10.1007/b101871> ;
   schema:url <http://site.ebrary.com/id/10067383> ;
   schema:url <http://catdir.loc.gov/catdir/toc/fy041/2003544959.html> ;
   schema:workExample <http://worldcat.org/isbn/9781402072857> ;
   schema:workExample <http://worldcat.org/isbn/9780306483912> ;
   wdrs:describedby <http://www.worldcat.org/title/-/oclc/54933062> ;
    .


Related Entities

<http://dbpedia.org/resource/Boston> # Boston
    a schema:Place ;
   schema:name "Boston" ;
    .

<http://experiment.worldcat.org/entity/work/data/793927918#Agent/kluwer_academic> # Kluwer Academic
    a bgn:Agent ;
   schema:name "Kluwer Academic" ;
    .

<http://experiment.worldcat.org/entity/work/data/793927918#Topic/chemistry_physical_and_theoretical_computer_simulation> # Chemistry, Physical and theoretical--Computer simulation
    a schema:Intangible ;
   schema:hasPart <http://id.loc.gov/authorities/subjects/sh85023027> ;
   schema:name "Chemistry, Physical and theoretical--Computer simulation"@en ;
    .

<http://experiment.worldcat.org/entity/work/data/793927918#Topic/computer_applications_in_chemistry> # Computer Applications in Chemistry
    a schema:Intangible ;
   schema:name "Computer Applications in Chemistry"@en ;
    .

<http://experiment.worldcat.org/entity/work/data/793927918#Topic/physical_organic_chemistry> # Physical organic chemistry
    a schema:Intangible ;
   schema:name "Physical organic chemistry"@en ;
    .

<http://experiment.worldcat.org/entity/work/data/793927918#Topic/science_chemistry_physical_&_theoretical> # SCIENCE--Chemistry--Physical & Theoretical
    a schema:Intangible ;
   schema:name "SCIENCE--Chemistry--Physical & Theoretical"@en ;
    .

<http://id.loc.gov/authorities/subjects/sh2003006495> # Chemistry--Data processing
    a schema:Intangible ;
   schema:name "Chemistry--Data processing"@en ;
    .

<http://id.worldcat.org/fast/1715687> # Chemistry--Data processing
    a schema:Intangible ;
   schema:name "Chemistry--Data processing"@en ;
    .

<http://id.worldcat.org/fast/853344> # Chemistry, Physical and theoretical--Computer simulation
    a schema:Intangible ;
   schema:name "Chemistry, Physical and theoretical--Computer simulation"@en ;
    .

<http://viaf.org/viaf/78817324> # Errol Lewars
    a schema:Person ;
   schema:familyName "Lewars" ;
   schema:givenName "Errol" ;
   schema:name "Errol Lewars" ;
    .

<http://worldcat.org/isbn/9780306483912>
    a schema:ProductModel ;
   schema:isbn "0306483912" ;
   schema:isbn "9780306483912" ;
    .

<http://worldcat.org/isbn/9781402072857>
    a schema:ProductModel ;
   schema:isbn "1402072856" ;
   schema:isbn "9781402072857" ;
    .

<http://www.worldcat.org/oclc/52232764>
    a schema:CreativeWork ;
   rdfs:label "Computational chemistry." ;
   schema:description "Print version:" ;
   schema:isSimilarTo <http://www.worldcat.org/oclc/54933062> ; # Computational chemistry : introduction to the theory and applications of molecular and quantum mechanics
    .

<http://www.worldcat.org/title/-/oclc/54933062>
    a genont:InformationResource, genont:ContentTypeGenericResource ;
   schema:about <http://www.worldcat.org/oclc/54933062> ; # Computational chemistry : introduction to the theory and applications of molecular and quantum mechanics
   schema:dateModified "2016-05-09" ;
   void:inDataset <http://purl.oclc.org/dataset/WorldCat> ;
    .


Content-negotiable representations

Close Window

Please sign in to WorldCat 

Don't have an account? You can easily create a free account.