Theory and Applications of Computational Chemistry: The First Forty Years
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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an eyewitness account
Chapter 8 Controlling quantum phenomena with photonic reagents
Chapter 24 Progress in the development of exchangecorrelation functionals
Chapter 25 Multiconfigurational quantum chemistry
Chapter 26 Concepts of perturbation orbital interaction orbital mixing and orbital occupation
Chapter 27 G2 G3 and associated quantum chemical models for accurate theoretical thermochemistry
Chapter 28 Factors that affect conductance at the molecular level
a historical account
Chapter 30 Ab initio and DFT calculations on the Cope rearrangement a reaction with a chameleonic transition state
Chapter 31 Hightemperature quantum chemical molecular dynamics simulations of carbon nanostructure selfassembly processes ...
Chapter 9 Firstprinciples calculations of anharmonic vibrational spectroscopy of large molecules ...
Chapter 10 Finding minima transition states and following reaction pathways on ab initio potential energy surfaces
Chapter 11 Progress in the quantum description of vibrational motion of polyatomic molecules ...
Chapter 12 Toward accurate computations in photobiology
Chapter 13 The nature of the chemical bond in the light of an energy decomposition analysis ...
nonequilibrium Green functions in real time
Chapter 15 Role of computational chemistry in the theory of unimolecular reaction rates
an account of its evolution
Chapter 17 Equations of motion methods for computing electron affinities and ionization potentials ...
Chapter 18 Multireference coupled cluster method based on the Brillouin Wigner perturbation theory
the momentum perspective
Chapter 20 Recent advances in ab initio density functional theory and relativistic electronic structure theory
Chapter 21 Semiempirical quantumchemical methods in computational chemistry
a survey of some recent developments
a paradigm for chemical reactivity
Chapter 32 Computational chemistry of isomeric fullerenes and endofullerenes
Chapter 33 On the importance of manybody forces in clusters and condensed phase
Chapter 35 Monte Carlo simulations of thenite temperature properties of H2O6
aspects of the last half century
Chapter 37 Forty years of ab initio calculations on intermolecular forces
Chapter 38 Applied density functional theory and the deMon codes 1964 2004
Chapter 39 SAC CI method applied to molecular spectroscopy
Chapter 40 Forty years of FenskeHall molecular orbital theory
GAMESS a decade later
Chapter 42 How and why coupledcluster theory became the preeminent method in an ab initio quantum chemistry ...
Biographical sketches of contributors
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ab initio active orbitals active space algorithms applications approach approximation atoms B3LYP basis set calculations CASSCF Chem chemical bond Clementi cluster complexes components computational chemistry configurations contribution Cope rearrangement correction corresponding coupled cluster coupling covalent D.G. Truhlar DEelstat DEint density functional density matrix DEorb DEPauli developed dimer effects electron correlation electronic structure electrostatic equations exchange excited experimental frequencies fullerene G3 theory geometry gradient H-bond Hamiltonian Hartree–Fock Hessian initio integrals interaction energy kcal/mol Lett ligand matrix metal methods molecules momentum nonadditive obtained operator optimization orbital interactions Paldus parameters perturbation theory Phys potential energy potential energy surface problem Quantum Chem quantum chemistry quantum mechanical R.J. Bartlett reactant reaction coordinate reaction path resonance RRKM semiempirical simulations Slanina SS-MRCC symmetry Table theoretical three-body trajectories transition trimer unimolecular valence values vibrational VSCF wave function