Theory and Applications of Computational Chemistry: The First Forty Years

앞표지
Clifford Dykstra, Gernot Frenking, Kwang Kim, Gustavo Scuseria
Elsevier, 2011. 10. 13. - 1336페이지
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Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists.

* Written by well-known leading experts
* Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry
* Is the perfect introduction to the field
 

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Chapter 24 Progress in the development of exchangecorrelation functionals
669
Chapter 25 Multiconfigurational quantum chemistry
725
Chapter 26 Concepts of perturbation orbital interaction orbital mixing and orbital occupation
765
Chapter 27 G2 G3 and associated quantum chemical models for accurate theoretical thermochemistry
785
Chapter 28 Factors that affect conductance at the molecular level
813
a historical account
831
Chapter 30 Ab initio and DFT calculations on the Cope rearrangement a reaction with a chameleonic transition state
859
Chapter 31 Hightemperature quantum chemical molecular dynamics simulations of carbon nanostructure selfassembly processes ...
875

Chapter 9 Firstprinciples calculations of anharmonic vibrational spectroscopy of large molecules ...
165
Chapter 10 Finding minima transition states and following reaction pathways on ab initio potential energy surfaces
195
Chapter 11 Progress in the quantum description of vibrational motion of polyatomic molecules ...
251
Chapter 12 Toward accurate computations in photobiology
269
Chapter 13 The nature of the chemical bond in the light of an energy decomposition analysis ...
291
nonequilibrium Green functions in real time
373
Chapter 15 Role of computational chemistry in the theory of unimolecular reaction rates
397
an account of its evolution
425
Chapter 17 Equations of motion methods for computing electron affinities and ionization potentials ...
443
Chapter 18 Multireference coupled cluster method based on the Brillouin Wigner perturbation theory
465
the momentum perspective
483
Chapter 20 Recent advances in ab initio density functional theory and relativistic electronic structure theory
507
Chapter 21 Semiempirical quantumchemical methods in computational chemistry
559
a survey of some recent developments
581
a paradigm for chemical reactivity
635
Chapter 32 Computational chemistry of isomeric fullerenes and endofullerenes
891
Chapter 33 On the importance of manybody forces in clusters and condensed phase
919
theoretical exploration
963
Chapter 35 Monte Carlo simulations of thenite temperature properties of H2O6
995
aspects of the last half century
1011
Chapter 37 Forty years of ab initio calculations on intermolecular forces
1047
Chapter 38 Applied density functional theory and the deMon codes 1964 2004
1079
Chapter 39 SAC CI method applied to molecular spectroscopy
1099
Chapter 40 Forty years of FenskeHall molecular orbital theory
1143
GAMESS a decade later
1167
Chapter 42 How and why coupledcluster theory became the preeminent method in an ab initio quantum chemistry ...
1191
Biographical sketches of contributors
1223
Subject Index
1267
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