Reviews in Computational Chemistry, Volume 48
Kenny B. Lipkowitz, Thomas R. Cundari
John Wiley & Sons, Nov 2, 2007 - Science - 448 pages
Reviews in Computational Chemistry
Kenny B. Lipkowitz and Thomas R. Cundari
This Volume, Like Those Prior To It, Features Pedagogically Driven Reviews By Experts In Various Fields Of Computational Chemistry. Volume 25 Contains: Eight Chapters Covering The Glass Transition In Polymer Melts, Atomistic Modeling Of Friction, The Computation Of Free Volume, Structural Order And Entropy Of Liquids And Glasses, The Reactivity Of Materials At Extreme Conditions, Magnetic Properties Of Transition Metal Clusters, Multiconfigurational Quantum Methods For The Treatment Of Heavy Metals, Recursive Solutions To Large Eigenvalue Problems, And The Development And Uses Of Artificial Intelligence In Chemistry.
From Reviews of the Series
"Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry."
-JOURNAL OF MOLECULAR GRAPHICS AND MODELLING
"One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)."
-JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
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active space antiferromagnetic Application approach approximation atomistic atoms B. O. Roos bead-spring model behavior calculations Carrington Jr CASSCF chain Chem clusters coefficient Computational Chemistry configuration convergence coordination density Density Functional Theory detonation dimer discussed effective eigenpairs eigenvalues eigenvectors electrons energy entropy equation equilibrium experimental Filter Diagonalization fluid free volume friction Genetic Algorithm geometry glass transition H. S. Taylor Hamiltonian initial initial vector Intentionally Left Blank interactions isomers kinetic Lanczos algorithm Lanczos recursion lattice layer Lett linear Lipkowitz Liquids magnetic moments matrix Mechanics methods Molecular Dynamics Molecular Dynamics Simulation molecules monomer neural network obtained orbitals parameters particle phase Phys polymer Polymer Melts potential predicted problem Propagation properties Quantum reaction recursion Resonance scale scattering shear shown in Figure solid solution spectral spin Supercooled superlubricity surfaces symmetry Theory thermodynamic tion tribological vectors velocity Vibrational wave function