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Computational Chemistry [Mīkstie vāki]

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(Professor of Quantum Chemistry, Chemistry Department, KU Leuven, Belgium)
  • Formāts: Paperback / softback, 152 pages, height x width x depth: 247x189x8 mm, weight: 272 g
  • Sērija : Oxford Chemistry Primers
  • Izdošanas datums: 08-Mar-2018
  • Izdevniecība: Oxford University Press
  • ISBN-10: 0198755503
  • ISBN-13: 9780198755500
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  • Cena: 49,50 €
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Computational ChemistryPalielināt
  • Formāts: Paperback / softback, 152 pages, height x width x depth: 247x189x8 mm, weight: 272 g
  • Sērija : Oxford Chemistry Primers
  • Izdošanas datums: 08-Mar-2018
  • Izdevniecība: Oxford University Press
  • ISBN-10: 0198755503
  • ISBN-13: 9780198755500
Citas grāmatas par šo tēmu:
Permanent link: https://www.kriso.lv/db/9780198755500.html
Keywords:
The renowned Oxford Chemistry Primers series, which provides focused introductions to a range of important topics in chemistry, has been refreshed and updated to suit the needs of today's students, lecturers, and postgraduate researchers. The rigorous, yet accessible, treatment of each subject area is ideal for those wanting a primer in a given topic to prepare them for more advanced study or research. The learning features provided, including exercises at the end of every chapter and online multiple-choice questions, encourage active learning and promote understanding. Moreover, cutting-edge examples and applications throughout the texts show the relevance to current research and industry of the chemistry being described.

Computational Chemistry provides a user-friendly introduction to this powerful way of characterizing and modelling chemical systems. This primer provides the perfect introduction to the subject, leading the reader through the basic principles before showing the variety of ways in which computational chemistry is applied in practice to study real molecules, all illustrated by frequent examples.



Online Resource Centre

The Online Resource Centre to accompany Computational Chemistry features:

For registered adopters of the text: · Figures from the book available to download

For students: · Multiple-choice questions for self-directed learning

Recenzijas

Computational Chemistry is a very welcome book whose main qualities are the rigour and the completeness achieved without sacrificing the synthesis. * Antonio Monari, Universite de Lorraine, Acta Cryst. (2018) C74 * This short and easily readable book provides an excellent guide to the world of computational chemistry. It could be successfully used also by graduates, students or researchers from the experimental chemistry fields, who seek a general, yet critical, view of the possibilities offered by modelling and simulation. * Antonio Monari, Universite de Lorraine, Acta Cryst. (2018) C74 * Significantly, one of the strengths of the book is the constant use of real-life examples in the form of real calculations performed by the author, which students are encouraged to repeat, to illustrate the different methods and the different problems. * Antonio Monari, Universite de Lorraine, Acta Cryst. (2018) C74 * A valuable and productive effort that can strongly benefit the development and the general understanding of computational chemistry and molecular simulation. * Antonio Monari, Universite de Lorraine, Acta Cryst. (2018) C74 *

1 Computation and Computers in Chemistry
1(8)
1.1 Introduction
1(1)
1.2 Theories and computation in chemistry
1(2)
1.3 How computers work
3(2)
1.4 Different types of computational method
5(1)
1.5 A note on mathematics
6(1)
1.6 Exercises and test calculations
6(1)
1.7 Further reading
7(1)
1.8 Exercises
7(1)
1.9 Summary
8(1)
2 Quantum Chemistry
9(24)
2.1 Introduction
9(1)
2.2 Hartree-Fock theory
10(3)
2.3 The Hartree-Fock method in practice
13(5)
2.4 The Hartree-Fock wavefunction and energy
18(5)
2.5 Restricted and unrestricted Hartree-Fock methods
23(2)
2.6 Basis sets
25(6)
2.7 Further reading
31(1)
2.8 Exercises
32(1)
2.9 Summary
32(1)
3 Quantum Chemical Methods
33(26)
3.1 Introduction
33(1)
3.2 Correlated ab initio methods
33(1)
3.3 The variational approach: configuration interaction
34(5)
3.4 The perturbation approach: Moller-Plesset theory
39(1)
3.5 Coupled-cluster methods
40(2)
3.6 Basis sets, correlation effects, and explicit correlation
42(3)
3.7 Multi-reference methods
45(6)
3.8 Density functional theory
51(3)
3.9 Semiempirical methods
54(1)
3.10 Solids and periodic models
55(1)
3.11 Molecular properties
56(1)
3.12 Further reading
57(1)
3.13 Exercises
57(1)
3.14 Summary
58(1)
4 Molecular Mechanics Methods
59(12)
4.1 Introduction
59(1)
4.2 MM forcefields
60(3)
4.3 Parameter sets
63(2)
4.4 Periodic systems and cut-offs
65(3)
4.5 Practical aspects of molecular mechanics methods
68(1)
4.6 Further reading
69(1)
4.7 Exercises
69(1)
4.8 Summary
70(1)
5 Geometry Optimization
71(22)
5.1 Introduction
71(1)
5.2 Features of potential energy surfaces
71(6)
5.3 Geometry optimization methods
77(3)
5.4 Geometry optimization with quantum chemical methods
80(5)
5.5 Geometry optimization using molecular mechanics
85(1)
5.6 Properties of optimized structures: vibrational frequencies
86(2)
5.7 Transition states and reaction paths
88(3)
5.8 Further reading
91(1)
5.9 Exercises
92(1)
5.10 Summary
92(1)
6 Dynamics Methods
93(12)
6.1 Introduction
93(1)
6.2 Newton's laws of motion
93(2)
6.3 Molecular dynamics simulations
95(5)
6.4 Monte Carlo simulations
100(2)
6.5 Biomolecular simulation
102(1)
6.6 Further reading
103(1)
6.7 Exercises
104(1)
6.8 Summary
104(1)
7 Rate Constants and Equilibria
105(19)
7.1 Introduction
105(1)
7.2 Statistical thermodynamics and equilibrium
105(5)
7.3 Transition state theory
110(1)
7.4 Free energies from MD and MC simulations
111(6)
7.5 Enhanced sampling techniques
117(4)
7.6 Further reading
121(1)
7.7 Exercises
122(1)
7.8 Summary
122(2)
8 Hybrid and Multi-Scale Methods
124(13)
8.1 Introduction
124(1)
8.2 Continuum models of the environment
125(6)
8.3 Hybrid methods
131(3)
8.4 Coarse-grained molecular mechanics models
134(1)
8.5 Further reading
135(1)
8.6 Exercises
135(1)
8.7 Summary
136(1)
9 Conclusions
137(4)
9.1 Introduction
137(1)
9.2 Designing a computational project
137(2)
9.3 Summary
139(2)
Index 141
Jeremy Harvey studied Chemistry, obtaining his 'Licence' and Doctorate at UC Louvain in Louvain-la-Neuve, Belgium. His doctoral thesis (1995) was in the area of experimental mechanistic organic chemistry. During postdoctoral periods in Germany and Israel, he became increasingly interested in computational chemistry, and since starting his independent research career in Bristol (1999) has worked in this area, mainly using electronic structure theory methods to shed light on experimental observations and to suggest new experiments. In 2014, he moved from Bristol to a position as Professor of Quantum Chemistry at KU Leuven.