Описание: In this thesis accurate predictions for the spectroscopic parameters of l-C3H+ and C4 are made from state-of-the-art electronic structure calculations. Both molecules are of interest to interstellar cloud chemistry and only scarce experimental information about their rovibrational properties is available. Christopher J. Stein recapitulates the basics of the computational methods applied and gives an in-depth description of the computer program developed for the rovibrational calculations.
Описание: The chemical shift responds to the variation of the ge- ometry of the chain, and the broad resonance regions can be explained by an inhomogeneous superposition of various chain geometries (and thus chem- ical shifts).
Автор: Cesare Pisani; Roberto Dovesi; Carla Roetti Название: Hartree-Fock Ab Initio Treatment of Crystalline Systems ISBN: 3540193170 ISBN-13(EAN): 9783540193173 Издательство: Springer Рейтинг: Цена: 15672.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This book presents a computational scheme for calculating the electronic properties of crystalline systems at an ab-ini tio Hartree-Fock level of approximation. The third chapter describes a number of applications, in order to clarify the possible use of this kind of programs in solid state physics and chemistry.
Автор: M. Defranceschi; C. Le Bris Название: Mathematical Models and Methods for Ab Initio Quantum Chemistry ISBN: 3540676317 ISBN-13(EAN): 9783540676317 Издательство: Springer Рейтинг: Цена: 13060.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: 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.
Описание: At the American Chemical Society meeting in Philadelphia, Pennsylvania, U.S.A., a symposium was organized entitled, "Comparison of Ab Initio Quantum Chemistry with Experiment: State-of-the-Art." The intent of the symposium was to bring together forefront experimen- talists, who perform the types of clean, penetrating experiments that are amenable to thorough theoretical analysis, with inventive theore- ticians who have developed high accuracy ab initio methods that are capable of competing favorably with experiment, to assess the current applicability of theoretical methods in chemistry. Contributions from many of those speakers (see Appendix A) plus others selected for their expertise in the subject are contained in this volume. Such a book is especially timely, since with the recent develop- ment of new, more accurate and powerful ab initio methods coupled with the exceptional progress achieved in computational equipment, ab initio quantum chemistry is now often able to offer a third voice to resolve experimental discrepancies, assist essentially in the interpre- tation of experiments, and frequently, provide quantitatively accurate results for molecular properties that are not available from experiment.
Описание: At the American Chemical Society meeting in Philadelphia, Pennsylvania, U.S.A., a symposium was organized entitled, "Comparison of Ab Initio Quantum Chemistry with Experiment: State-of-the-Art." The intent of the symposium was to bring together forefront experimen- talists, who perform the types of clean, penetrating experiments that are amenable to thorough theoretical analysis, with inventive theore- ticians who have developed high accuracy ab initio methods that are capable of competing favorably with experiment, to assess the current applicability of theoretical methods in chemistry. Contributions from many of those speakers (see Appendix A) plus others selected for their expertise in the subject are contained in this volume. Such a book is especially timely, since with the recent develop- ment of new, more accurate and powerful ab initio methods coupled with the exceptional progress achieved in computational equipment, ab initio quantum chemistry is now often able to offer a third voice to resolve experimental discrepancies, assist essentially in the interpre- tation of experiments, and frequently, provide quantitatively accurate results for molecular properties that are not available from experiment.
Автор: Feng Long Gu; Yuriko Aoki; Michael Springborg; Ber Название: Calculations on nonlinear optical properties for large systems ISBN: 3319110675 ISBN-13(EAN): 9783319110677 Издательство: Springer Рейтинг: Цена: 7685.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: For design purposes one needs to relate the structure of proposed materials to their NLO (nonlinear optical) and other properties, which is a situation where theoretical approaches can be very helpful in providing suggestions for candidate systems that subsequently can be synthesized and studied experimentally. This brief describes the quantum-mechanical treatment of the response to one or more external oscillating electric fields for molecular and macroscopic, crystalline systems. To calculate NLO properties of large systems, a linear scaling generalized elongation method for the efficient and accurate calculation is introduced. The reader should be aware that this treatment is particularly feasible for complicated three-dimensional and/or delocalized systems that are intractable when applied to conventional or other linear scaling methods.
Introduction.- Growth mechanism of silicon nanowires.- Stability of silicon nanostructures.- Novel electronic properties of silicon nanostructures.- Summary and remarks.
Автор: Sapse, Anne-Marie Название: Molecular Orbital Calculations for Biological Systems (Hardback) ISBN: 0195098730 ISBN-13(EAN): 9780195098730 Издательство: Oxford Academ Рейтинг: Цена: 11088.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This is a guide for the growing number of researchers in organic chemistry, biochemistry and molecular biology who would like to augment their experiments with theoretical calculations. The book teaches the use of quantum chemical computer programs while side-stepping the complex mathematics.
Описание: "Electron Correlation in Molecules ab initio Beyond Gaussian Quantum Chemistry" presents a series of articles concerning important topics in quantum chemistry, including surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. Presents surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biologyFeatures detailed reviews written by leading international researchersThe volume includes review on all the topics treated by world renown authors and cutting edge research contributions."
Автор: Anne-Marie Sapse Название: Molecular Orbital Calculations for Amino Acids and Peptides ISBN: 1461271096 ISBN-13(EAN): 9781461271093 Издательство: Springer Рейтинг: Цена: 13060.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This volume describes in detail the technique of molecular orbital calculations for biochemistry. The level of presentation will be accessible to biochemists, and biophysicists.
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