- Relativistic many-body calculations on atoms and molecules, Y. Ishikawa and U. Kaldor
- modern developments in Hartree-Fock theory - fast methods for computing the Coulomb matrix, M. Challacombe et al
- local shape analysis of macromolecular electron densities, P.G. Mezey
- liquid-state quantum chemistry - computational applications of the polarizable continuum models, J.-L. Rivail and D. Rinaldi
- elemental boron route to stuffed fullerenes, E.D. Jemmis and B. Kiran
- interactions of DNA bases and the structure of DNA - a nonempirical "ab initio" study with inclusion of electron correlation, J. Sponer et al
- computational approches to the design of safer drugs and their molecular properties, N. Bodor and M.-J. Huang.
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- A guide to practical propagator calculations, J.V. Ortiz
- SAC-CI study - current trends, H. Nakatsuji
- nonrandom walk quantum Monte Carlo for atoms and molecules, R.N. Barnett and W.A. Lester, Jr.
- model core potential methods - developments and applications, S. Huzinaga and M. Klobukowski
- aspects of Stone-Wales rearrangements - a new enigma in fullerene chemistry, E. Osawa and K. Honda
- molecular structures and infrared spectra of the DNA bases and their derivatives - theory and experiment, M.J. Nowak et al
- ab initio force field for simulations of biological molecules, M. Aida
- a course in "ab initio" quantum chemistry for masters students in chemistry, W. Klopper et al.
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This book presents an overview of recent progress in computational techniques as well as examples of the application of existing computational methods in different areas of chemistry, physics and biochemistry. Introductory chapters cover a broad range of fundamental topics, including: state-of-the-art basis set expansion methods for computing atomic and molecular electronic structures based on the use of relativistic quantum mechanics; the most recent developments in Hatree-Fock methods, particularly in techniques suited for very large systems; the current analysis of the solute-solvent free energy of interaction and the physical bases used to evaluate the electrostatic, cavitation, and dispersion terms; and an introduction to the additive fuzzy electron density fragmentation scheme within various "ab initio" Hartree-Fock quantum-chemical computational schemes, which has provided the means for generating representative molecular fragment densities characteristic to their local environment within a molecule. This book also features a review of recent "ab initio" calculations on the structure and interactions of DNA bases, a chapter on computational approaches to the design of safer drugs and their molecular properties, and a systematic conceptual study on a route which allows one to stuff fullerenes.
(source: Nielsen Book Data)
The contributions in this volume disclose results of current developments in methodologies and applications of computational chemistry methods. The covered topics include fundamentals and applications of propagator calculations, as well as recent developments in the computationally efficient and accurate SAC-CI method, which allows calculation of various electronic states at the same time. SAC-CI studies of excited states of large molecular systems like porphyrins are reviewed, and its application to investigations of surface phenomena is discussed. The book also features a review of recent work on quantum Monte Carlo simulations and the current analysis of developments and applications of the model core potential method. An area of fullerene research is described by results of state-of-the-art investigations into the reality of a highly elusive carbon-carbon bond reorganization process called Stone-Wales rearrangement, which leads to the buckminsterfullerene and other fullerenes. Furthermore, the book discusses the application of computational methods to biomolecules and, in particular, the application of the DFT methods to prediction of molecular structures and the IR spectrum of the DNA bases, as well as currently developed force field parameters and their application in molecular dynamics calculations of biologically important molecules. Lastly, there is a review of a quantum chemistry course which prepares students at the Department of Chemistry of ETH Zurich to perform their own "ab initio" studies.
(source: Nielsen Book Data)