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Sokalski, W. Andrzej

Molecular Materials with Specific Interactions – Modeling and Design

Sokalski, W. Andrzej - Molecular Materials with Specific Interactions – Modeling and Design, ebook

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ISBN: 9781402053726
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Table of contents

1. Theory of Intermolecular Forces: an Introductory Account
Robert Moszynski

2. Hohenberg-Kohn-Sham Density Functional Theory
Tomasz A. Wesolowski

3. Selected Microscopic and Mezoscopic Modelling Tools and Models – an Overview
Magdalena Gruziel, Piotr Kmiec, Joanna Trylska, Bogdan Lesyng

4. Modeling Chemical Reactions with First-Principle Molecular Dynamics
Artur Michalak, Tom Ziegler

5. Computational Enzymology: Insights into Enzyme Mechanism and Catalysis from Modelling
Adrian J. Mulholland, Ian M. Grant

6. Computational Determination of the Relative Free Energy of Binding – Application to Alanine Scanning Mutagenesis
Irina S. Moreira, Pedro A. Fernandes, Maria J. Ramos

7. Substrate-Enzyme Interactions from Modeling and Isotope Effects
Renata A. Kwiecien, Andrzej Lewandowicz, Piotr Paneth

8. From Inhibitors of Lap to Inhibitors of Pal
Lukasz Berlicki, Jolanta Grembecka, Edyta Dyguda-Kazimierowicz, PaweL Kafarski, W. Andrzej Sokalski

9. Theoretical Studies of the Transition States Along the Reaction Coordinates of [NIFE] Hydrogenase
Hiroshi Nakano, Szarek PaweL, Kentaro Doi, Akitomo Tachibana

10. Bacteriorhodopsin Energy Landscape: Current Status
V. Renugopalakrishnan

11. Dimerization and Oligomerization of Rhodopsin and Other G Protein-Coupled Receptors
Slawomir Filipek, Anna Modzelewska, Krystiana A. KrzySko

12. Molecular Dynamics Simulations of Hydrogen Adsorption in Finite and Infinite Bundles ofSingle Walled Carbon Nanotubes
Hansong Cheng, Alan C. Cooper, Guido P. Pez, Milen K. Kostov, M. Todd Knippenberg, Pamela Piotrowski, Steven J. Stuart

13. The Remarkable Capacities of (6,0) Carbon and Carbon/Boron/Nitrogen Model Nanotubes for Transmission of Electronic Effects
Peter Politzer, Jane S. Murray, Pat Lane, Monica C. Concha

14. Electronic Properties and Fragmentation Dynamics of Organic Species Deposited on Silicon Surfaces
Jian-Ge Zhou, Frank Hagelberg

15. Recent Advances in Fullerene Deposition on Semiconductor Surfaces
C. G. Zhou, L. C. Ning, J. P. Wu, S. J. Yao, Z. B. Pi, Y. S. Jiang, H. Cheng

16. A Quest for Efficient Methods of Disintegration of Organophosphorus Compounds: Modeling Adsorption and Decomposition Processes
Andrea Michalkova, Leonid Gorb, Jerzy Leszczynski

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Keywords: SCIENCE / Chemistry / General SCI013000

Author(s)
Publisher
Springer
Publication year
2007
Language
en
Edition
1
Category
Natural Sciences
Format
Ebook
eISBN (PDF)
9781402053726

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