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Fragmentation: Toward Accurate Calculations on Complex Molecular Systems

Fragmentation: Toward Accurate Calculations on Complex Molecular Systems

Autorzy
Wydawnictwo John Wiley & Sons
Data wydania 01/10/2017
Wydanie Pierwsze
Liczba stron 376
Forma publikacji książka w twardej oprawie
Poziom zaawansowania Dla szkół wyższych i kształcenia podyplomowego
Język angielski
ISBN 9781119129240
Kategorie Chemia organiczna, Chemia teoretyczna i kwantowa, Biologia
602.00 PLN (z VAT)
$164.25 / €141.99 / £124.90 /
Produkt dostępny
Przesyłka w 2 dni
Ilość
Do schowka

Opis książki

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.

Fragmentation: Toward Accurate Calculations on Complex Molecular Systems

Spis treści

Preface 1. Explicitly correlated local electron correlation Methods Hans-JoachimWerner, Christoph Koppl, Qianli Ma, and Max Schwilk 2. Density and Potential Functional Embedding: Theory and Practice Kuang Yu, Caroline M. Krauter, Johannes M. Dieterich, and Emily A. Carter 3. Modeling and visualization for the fragment molecular orbital method with the graphical user interface FU, and analyses of protein-ligand binding Dmitri G. Fedorov and Kazuo Kitaura 4. Molecules-in-Molecules Fragment-Based Method for the Accurate Evaluation of Vibrational and Chiroptical Spectra for Large Molecules K. V. Jovan Jose and Krishnan Raghavachar 5. Effective Fragment Molecular Orbital Method Casper Steinmann and Jan H Jensen 6. Effective Fragment Potential method: past, present and future Lyudmila V. Slipchenko and Pradeep K. Gurunathan 7. Nucleation using the effective fragment potential and two-level parallelism Ajitha Devarajan, Alexander Gaenko, Mark S. Gordon, and Theresa L. Windus 8. Five years of density matrix embedding theory Sebastian Wouters, Carlos A. Jimenez-Hoyos and Garnet K.-L. Chan 9. Ab initio ice, dry ice, and liquid water So Hirata, Kandis Gilliard, Xiao He, Murat Keceli, Jinjin Li, Michael A. Salim, Olaseni Sode, and Kiyoshi Yagi 10. A linear-scaling divide-and-conquer quantum chemical method for open-shell systems and excited states Takeshi Yoshikawa and Hiromi Nakai 11. MFCC based fragmentation methods for biomolecules Jinfeng Liu, Tong Zhu, Xiao he, and John Z. H. Zhang Index

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