Titlebook: Computational Methods for Large Molecules and Localized States in Solids; Proceedings of a Sym Frank Herman,A. D. McLean,R. K. Nesbet Confe

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書目名稱Computational Methods for Large Molecules and Localized States in Solids影響因子(影響力)




書目名稱Computational Methods for Large Molecules and Localized States in Solids影響因子(影響力)學(xué)科排名




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Quantum Chemistry. Theory of Geometries and Energies of Small Moleculesuantum mechanical techniques. For the most part, such attempts have been based on molecular orbital techniques at various levels of approximation. In this paper, the current status of such theories for geometries and energies of small organic molecules will be reviewed.

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Organic Transition Statescription of the pathway followed by the different atoms in the molecule (or molecules) during the reaction. One important feature of the pathway is the actual geometry of the col, or potential barrier: the so-called .. Transition states are not amenable to direct experimental observation; only indir

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Solid State Concepts in Radiation Chemistry and Biologyiology are discussed from a solid state point of view. This realm, often referred to as the .. of radiation chemistry, occurs in the time range 10. < t < 10. sec, and its understanding is of paramount importance in the interpretation and prediction of channels for energy dissipation in radiation che

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Introductory Remarksy are areas in which computational quantum chemistry has so far had relatively little impact. This is certainly not because there are not important questions to be answered. The area of interactions between molecules or parts of the same molecule, and rotational barriers in polymer molecules, could

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Approximations for Large-Molecule Calculationsates in solids. Such studies differ from those applicable to small molecules through the necessity of choosing methods which do not outstrip our computing capacities, and differ from conventional infinite-crystal studies through a lack of exploitable translational symmetry. The regime under consider

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AB Initio Computation of Molecular Structures Through Configuration Interactional difficulties in the application of its theories and models. This is particularly true because it is concerned with interactions of atoms and molecules which by their very nature cannot be described concisely in a single coordinate system. Yet, these computational hurdles must be overcome if the s

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Die inneren Grenzen der Biographieforschungl on the speakers. However, I will take a little time to review some aspects of past history, plus a few pointers toward the future. (In this written account, I am taking the liberty of “extending” the brief remarks which I actually made).

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Narrative Identit?tsarbeit im Interviewuantum mechanical techniques. For the most part, such attempts have been based on molecular orbital techniques at various levels of approximation. In this paper, the current status of such theories for geometries and energies of small organic molecules will be reviewed.