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Fragmentationtoward accurate calcula...

Gordon, M. S.

Fragmentationtoward accurate calculations on complex molecular systems /

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Fragmentationedited by Mark S. Gordon.
其他題名:	toward accurate calculations on complex molecular systems /
其他作者:	Gordon, M. S.
出版者:	Hoboken, NJ :John Wiley & Sons,2017.
面頁冊數:	1 online resource (xv, 358 p.)
標題:	Fragmentation reactions.
電子資源:	https://onlinelibrary.wiley.com/doi/book/10.1002/9781119129271
ISBN:	9781119129271$q(electronic bk.)

Fragmentationtoward accurate calculations on complex molecular systems /
Fragmentationtoward accurate calculations on complex molecular systems /[electronic resource] :edited by Mark S. Gordon. - 1st ed. - Hoboken, NJ :John Wiley & Sons,2017. - 1 online resource (xv, 358 p.)

Includes bibliographical references and index.

Fragmentation: Toward Accurate Calculations on Complex Molecular Systems introduces the reader to the broad array of fragmentation and embedding methods that are currently available or under development to facilitate accurate calculations on large, complex systems such as proteins, polymers, liquids and nanoparticles. These methods work by subdividing a system into subunits, called fragments or subsystems or domains. Calculations are performed on each fragment and then the results are combined to predict properties for the whole system. Topics covered include: -Fragmentation methods -Embedding methods -Explicitly correlated local electron correlation methods -Fragment molecular orbital method -Methods for treating large molecules This book is aimed at academic researchers who are interested in computational chemistry, computational biology, computational materials science and related fields, as well as graduate students in these fields.

ISBN: 9781119129271$q(electronic bk.)

LCCN: 2016058050Subjects--Topical Terms:

757483
Fragmentation reactions.

LC Class. No.: QD281.F7 / F738 2017

Dewey Class. No.: 547/.128

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520 $a Fragmentation: Toward Accurate Calculations on Complex Molecular Systems introduces the reader to the broad array of fragmentation and embedding methods that are currently available or under development to facilitate accurate calculations on large, complex systems such as proteins, polymers, liquids and nanoparticles. These methods work by subdividing a system into subunits, called fragments or subsystems or domains. Calculations are performed on each fragment and then the results are combined to predict properties for the whole system. Topics covered include: -Fragmentation methods -Embedding methods -Explicitly correlated local electron correlation methods -Fragment molecular orbital method -Methods for treating large molecules This book is aimed at academic researchers who are interested in computational chemistry, computational biology, computational materials science and related fields, as well as graduate students in these fields.
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