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Paperback. Zustand: new. Paperback. The goal of this volume is to bring together experts on numerical analysis, computer science and chemistry and produce homogenous contributions on ab initio quantum chemistry. The papers from the different communities collected in this volume are written in a language to be comprehensible to the others. This volume is of interest to applied mathematicians and quantum chemists. On the occasion of the fourth International Conference on Industrial and Applied Mathematics!, we decided to organize a sequence of 4 minisymposia devoted to the mathematical aspects and the numerical aspects of Quantum Chemistry. Shipping may be from multiple locations in the US or from the UK, depending on stock availability.…

Paperback or Softback. Zustand: New. Mathematical Models and Methods for AB Initio Quantum Chemistry. Book.

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Hardcover. Zustand: Very Good. No Dust Jacket. Proceedings of th NATO advanced research workshop on Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules, Versailles, France, 17-22 April 1988. Very slightly scuffed hardcover with lightly bumped spine ends and leading corners. Page block has minor grubby marks. Name of previous owner and small stamp on top of FEP; otherwise pages are clean and tight throughout. No dust jacket. T. Used.…

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Paperback. Zustand: Brand New. 246 pages. 9.25x6.25x0.75 inches. In Stock.

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Taschenbuch. Zustand: Neu. Druck auf Anfrage Neuware - Printed after ordering - On the occasion of the fourth International Conference on Industrial and Applied Mathematics!, we decided to organize a sequence of 4 minisymposia devoted to the mathematical aspects and the numerical aspects of Quantum Chemistry. Our goal was to bring together scientists from different communities, namely mathematicians, experts at numerical analysis and computer science, chemists, just to see whether this heterogeneous set of lecturers can produce a rather homogeneous presentation of the domain to an uninitiated audience. To the best of our knowledgde, nothing of this kind had never been tempted so far. It seemed to us that it was the good time for doing it, both . because the interest of applied mathematicians into the world of computational chemistry has exponentially increased in the past few years, and because the community of chemists feels more and more concerned with the numerical issues. Indeed, in the early years of Quantum Chemistry, the pioneers (Coulson, Mac Weeny, just to quote two of them) used to solve fundamental equations modelling toy systems which could be simply numerically handled in view of their very limited size. The true difficulty arose with the need to model larger systems while possibly taking into account their interaction with their environment. Hand calculations were no longer possible, and computing science came into the picture.…

Taschenbuch. Zustand: Neu. Druck auf Anfrage Neuware - Printed after ordering - At the time when increasing numbers of chemists are being attracted by the fascination of supposedly easy computing and associated colourful imaging, this book appears as a counterpoint. The first part focuses on fundamental concepts of quantum chemistry, covering MCSCF theory, perturbation treatments, basis set developments, density matrices, wave function instabilities to correlation effects, and momentum space theory. The second part is devoted to more practical studies, ranging from the characterisation of exotic interstellar molecules, the accurate determination of spectroscopic constants, excited states structures and EPR parameters through photochemical and charge-transfer processes, cluster chemistry and fullerenes, muonium chemistry, to the possible prediction of the response of materials to electric fields in view of nonlinear optical applications. Audience: Graduate students and researchers whose work involves quantum chemistry, molecular physics, and materials modelling.…

Paperback. Zustand: new. Paperback. The goal of this volume is to bring together experts on numerical analysis, computer science and chemistry and produce homogenous contributions on ab initio quantum chemistry. The papers from the different communities collected in this volume are written in a language to be comprehensible to the others. This volume is of interest to applied mathematicians and quantum chemists. On the occasion of the fourth International Conference on Industrial and Applied Mathematics!, we decided to organize a sequence of 4 minisymposia devoted to the mathematical aspects and the numerical aspects of Quantum Chemistry. Shipping may be from our Sydney, NSW warehouse or from our UK or US warehouse, depending on stock availability.…

Zustand: Sehr gut. Zustand: Sehr gut | Seiten: 463 | Sprache: Englisch | Produktart: Bücher | At the time when increasing numbers of chemists are being attracted by the fascination of supposedly easy computing and associated colourful imaging, this book appears as a counterpoint. The first part focuses on fundamental concepts of quantum chemistry, covering MCSCF theory, perturbation treatments, basis set developments, density matrices, wave function instabilities to correlation effects, and momentum space theory. The second part is devoted to more practical studies, ranging from the characterisation of exotic interstellar molecules, the accurate determination of spectroscopic constants, excited states structures and EPR parameters through photochemical and charge-transfer processes, cluster chemistry and fullerenes, muonium chemistry, to the possible prediction of the response of materials to electric fields in view of nonlinear optical applications. Audience: Graduate students and researchers whose work involves quantum chemistry, molecular physics, and materials modelling.…

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Zustand: New. Proceedings of the NATO Advanced Research Workshop, Versailles, France, April 17-22, 1988 Editor(s): Defranceschi, Mireille; Delhalle, Joseph. Series: NATO Science Series C. Num Pages: 360 pages, biography. BIC Classification: PNRP. Category: (P) Professional & Vocational; (UP) Postgraduate, Research & Scholarly. Dimension: 297 x 210 x 22. Weight in Grams: 708. . 1989. Hardback. . . . . …

Taschenbuch. Zustand: Neu. Druck auf Anfrage Neuware - Printed after ordering - Quantum mechanical calculations in physics, chemistry and biology are widely recognized as useful interpretative and predictive tools. Unfortunately, they are plagued by unfavorable convergence limitations due to the use of finite linear combinations of basis functions. With the current computer technologies, there is a possible way out to the situation by solving numerically the corresponding wave equations. The present interest and need for numerical determination of electronic structure of atoms, diatomic and poly atomic molecules led us to organize a NATO-ARW devoted to these questions. The aim of the meeting was to provide a review of the state of the art about techniques and applications. The organizing committee consisted of Drs. G. Berthier, P. Claverie, M. Defranceschi, J. Delhalle, H.J. Monkhorst and P. Pyykk6. It was a great sorrow for us to be informed in January 88 of the death of Professor P. Claverie who supported so enthusiastically the idea of having such a meeting organized. The NATO Advanced Research Worshop on : ' Numerical Determination of the Electronic Structure of Atoms, Diatomic and Poly atomic Molecules' was held at Versailles (France) from April 17th till April 22th, 1988.…

Buch. Zustand: Neu. Druck auf Anfrage Neuware - Printed after ordering - Quantum mechanical calculations in physics, chemistry and biology are widely recognized as useful interpretative and predictive tools. Unfortunately, they are plagued by unfavorable convergence limitations due to the use of finite linear combinations of basis functions. With the current computer technologies, there is a possible way out to the situation by solving numerically the corresponding wave equations. The present interest and need for numerical determination of electronic structure of atoms, diatomic and poly atomic molecules led us to organize a NATO-ARW devoted to these questions. The aim of the meeting was to provide a review of the state of the art about techniques and applications. The organizing committee consisted of Drs. G. Berthier, P. Claverie, M. Defranceschi, J. Delhalle, H.J. Monkhorst and P. Pyykk6. It was a great sorrow for us to be informed in January 88 of the death of Professor P. Claverie who supported so enthusiastically the idea of having such a meeting organized. The NATO Advanced Research Worshop on : ' Numerical Determination of the Electronic Structure of Atoms, Diatomic and Poly atomic Molecules' was held at Versailles (France) from April 17th till April 22th, 1988.…

Zustand: New. pp. 376.

Zustand: New. pp. 380.