TY  - BOOK
AU  - Gordon,M.S.
TI  - Fragmentation: toward accurate calculations on complex molecular systems 
SN  - 9781119129257
AV  - QD281.F7 F738 2017
U1  - 547/.128 23
PY  - 2017///
CY  - Hoboken, NJ
PB  - John Wiley & Sons, Inc.
KW  - Fragmentation reactions
KW  - Electron configuration
KW  - fast
KW  - SCIENCE / Chemistry / Organic
KW  - bisacsh
KW  - Electronic books
N1  - Includes bibliographical references and index
N2  - 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
UR  - https://doi.org/10.1002/9781119129271
ER  -