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Chemical Modelling: Applications and Theory Volume 5 [Kõva köide]

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Contributions by (Shiraz University, Iran), Edited by , Contributions by (The Open University, UK), Contributions by (Universite Libre de Bruxelles, Belgium)
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Chemical Modelling: Applications and Theory Volume 5Suurem pilt
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Püsilink: https://www.kriso.ee/db/9780854042487.html
Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules & materials. Each chapter is compiled by experts in their fields and provides a selective review of recent literature. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves of major developments in the area. Volume 5 covers literature published from June 2005 to May 2007.
Preface 7(6)
Alan Hinchliffe
Multiscale modelling of biological systems
13(38)
Christopher J. Woods
Adrian J. Mulholland
Introduction
13(2)
Interfacing QM with MM models
15(11)
Interfacing atomistic with coarse grain models
26(15)
Interfacing particle with continuum models
41(4)
Beyond continuum models
45(1)
Conclusion
46(5)
Computer-aided drug design 2005-2007
51(16)
Richard A. Lewis
Introduction
51(1)
QSAR and ADMET
51(3)
Structure-based drug design
54(2)
Virtual screening
56(4)
De novo structure generation
60(1)
Fragment-based screening
61(1)
Target fishing
62(1)
Library design
63(1)
Conclusions
64(3)
Solvation effects
67(52)
Michael Springborg
Introduction
67(1)
Fundamental methods
68(7)
Recent studies
75(39)
Conclusions
114(5)
The solid state
119(31)
E. A. Moore
Introduction
119(2)
Interatomic potential methods
121(3)
Ab initio methods
124(6)
QM/MM
130(1)
Molecular dynamics and related methods
131(2)
Properties
133(1)
Applications
134(7)
Minerals
141(1)
Conclusions
142(8)
Density functional theory studies of alloys in heterogeneous catalysis
150(32)
John R. Kitchin
Spencer D. Miller
David S. Sholl
Introduction
150(3)
Segregation
153(5)
Adsorption properties on alloy surfaces
158(8)
Reaction kinetics
166(4)
Miscellaneous
170(2)
Electrocatalysis
172(4)
Conclusions
176(6)
Fluctuation relations, free energy calculations and irreversibility
182(26)
Debra J. Searles
Denis J. Evans
Introduction
182(2)
Fluctuation relations
184(7)
Free energy relations
191(10)
Fluctuation relations and irreversibility
201(1)
Comment on the interpretation of the fluctuation relation
201(1)
Conclusions
202(6)
Many-body perturbation theory and its application to the molecular structure problem
208(41)
S. Wilson
Introduction
208(1)
An overview of previous reports
209(2)
Applications
211(19)
An overview of applications of second order theory
230(7)
Application area 1: periodic systems
237(1)
Application area 2: DNA bases and amino acids
238(3)
Application area 3: DFT benchmarking
241(1)
Application area 4: basis set extrapolation and the calibration of general energy models
242(1)
Summary and future directions
243(6)
Experiment and theory in the determination of molecular hyperpolarizabilities in solution; pNA and MNA in dioxane
249(30)
David Pugh
Introduction
249(2)
General theory of the response to frequency-dependent electric fields
251(2)
The sum over states method
253(1)
General theory of the Efish experiment
254(3)
Ab initio and DFT calculations of the pNA β tensor
257(3)
Gas phase measurement
260(1)
Solution Efish studies of pNA and MNA in dioxane
261(10)
Theoretical approaches to the calculation of the Efish nonlinearity of pNA in solution
271(4)
Recent work on pNA/MNA
275(4)
Appendix I Conversion of units
276(3)
The floating spherical Gaussian orbital (FSGO) method
279(33)
A. H. Pakiari
Introduction
279(28)
Part I
280(2)
Part II Development of original theory
282(14)
Part III Application of FSGO method
296(2)
Part IV Using the FSGO concept in other methods
298(9)
Appendix
307(5)
Advances in valence bond theory
312(38)
Peter B. Karadakov
Introduction
312(1)
Comparison of the MO and VB approaches
313(3)
Developments in VB methodology
316(12)
Applications of VB theory
328(18)
Concluding remarks
346(4)
Numerical methods in chemistry
350(54)
T. E. Simos
Newton-Cotes formulae for the numerical integration of the Schrodinger equation
350(29)
Stabilization of a multistep exponentially-fitted methods and their application to the Schrodinger equation
379(25)
Appendix A 404(9)
Appendix B 413(13)
Appendix C 426(6)
Appendix D 432(7)
Appendix E 439(4)
Appendix F 443(5)
Appendix G 448(8)
Appendix H 456(10)
Appendix I 466