Fragmentation : toward accurate calculations on complex molecular systems
by
 
Gordon, M. S. (Mark S.), editor.

Title
Fragmentation : toward accurate calculations on complex molecular systems

Author
Gordon, M. S. (Mark S.), editor.

ISBN
9781119129257
 
9781119129271
 
9781119129240

Physical Description
1 online resource (xv, 358 pages)

Abstract
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.

Local Note
John Wiley and Sons

Subject Term
Fragmentation reactions.
 
Electron configuration.
 
Chemistry.
 
Electronic books.
 
Réactions de fragmentation.
 
Électrons -- Corrélation.
 
Chimie.
 
Livres numériques.
 
e-books.
 
SCIENCE -- Chemistry -- Organic.
 
Physical & Theoretical.
 
SCIENCE.
 
Electron configuration
 
Fragmentation reactions

Genre
Electronic books.

Added Author
Gordon, M. S. (Mark S.),

Electronic Access
https://onlinelibrary.wiley.com/doi/book/10.1002/9781119129271


LibraryMaterial TypeItem BarcodeShelf Number[[missing key: search.ChildField.HOLDING]]Status
Online LibraryE-Book593212-1001QD281 .F7 F738 2017 EBWiley E-Kitap Koleksiyonu