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Titlebook: Computational Theoretical Organic Chemistry; Proceedings of the N I. G. Csizmadia,R. Daudel Conference proceedings 1981 D. Reidel Publishin

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发表于 2025-3-21 19:06:11 | 显示全部楼层 |阅读模式
书目名称Computational Theoretical Organic Chemistry
副标题Proceedings of the N
编辑I. G. Csizmadia,R. Daudel
视频video
丛书名称Nato Science Series C:
图书封面Titlebook: Computational Theoretical Organic Chemistry; Proceedings of the N I. G. Csizmadia,R. Daudel Conference proceedings 1981 D. Reidel Publishin
描述As a general rule any interdisciplinary subject and that includes Computational Theoretical Organic Chemistry (CTOC) incorporates people from the two overlaping areas. In this case the overlaping areas are Computational Theoretical Chemistry and Organic Chemistry. Since CTOC is a relatively young science, people continue to shift from their major discipline to this area. At this particular time in history we have to accept in CTOC people who were trained in Computational Theoretical Chemistry and do not know very much about Organic Chemistry, but more often the opposite case is operative Experimental Organic Chemistry who have not been exposed to Computational Theoretical Chemistry. This situation made NATO Advanced Study Institute in the field of CTOC necessary. The inhomogenity outlined above was present in the NATO Advanced Study Institute, held at Menton in July 1980, and to some degree it is noticable from the content of this volume. This book contains 20 contributions. The first contribution is an Introduc­ tion chapter in which the initiated experimental chemists are briefed about the subject matter. The last chapter describes very briefly the "Computational Laboratory" that
出版日期Conference proceedings 1981
关键词Isomer; chemistry; molecule; organic chemistry; photochemistry; reactions; theoretical chemistry
版次1
doihttps://doi.org/10.1007/978-94-009-8472-1
isbn_softcover978-94-009-8474-5
isbn_ebook978-94-009-8472-1Series ISSN 1389-2185
issn_series 1389-2185
copyrightD. Reidel Publishing Company, Dordrecht, Holland 1981
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https://doi.org/10.1007/978-1-4612-0017-8fundamentals used explicitely or im-plicitely are valid regardless whether the molecule is classified as organic, inorganic or biological. For this reason the term “Organic” is omitted from the title of this chapter.
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Palgrave Studies in Migration Historyaction pathway sometime described as a steepest descent way does not correspond to an invariant curve under coordinate transformations. Then we propose to use the concept of instantaneous internal acceleration. Our work is closely related to the one of Fukui (1). It may also be considered as an illustration of the Mezey’s lecture (2).
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Francesco Garufo,Christelle Maireder to locate a stationary point. Further they let us enable to perform the vibrational and the thermodyna-mical analysis..As all the available programs and methods are not implemented for performing those computations we propose here a purely numerical approach.
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Switching in Systems and ControlAll calculations performed at the school are of the LCAO-MO-SCF or LCAO-MO-SCF-CI type. The calculations were performed using a program (MONSTERGAUSS (1)) which uses as atomic orbital s (AO) or basis functions, the Gaussian function.
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Signaling and Communication in PlantsContinuous and discrete optimization problems of computational theoretical chemistry are reviewed, with particular emphasis on potential energy hypersurfaces.
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Gaussian Basis Sets,All calculations performed at the school are of the LCAO-MO-SCF or LCAO-MO-SCF-CI type. The calculations were performed using a program (MONSTERGAUSS (1)) which uses as atomic orbital s (AO) or basis functions, the Gaussian function.
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