Titlebook: Computational Advances in Organic Chemistry: Molecular Structure and Reactivity; Cemil ?gretir,Imre G. Csizmadia Book 1991 Springer Scienc

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書目名稱Computational Advances in Organic Chemistry: Molecular Structure and Reactivity影響因子(影響力)




書目名稱Computational Advances in Organic Chemistry: Molecular Structure and Reactivity影響因子(影響力)學(xué)科排名




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書目名稱Computational Advances in Organic Chemistry: Molecular Structure and Reactivity網(wǎng)絡(luò)公開度學(xué)科排名




書目名稱Computational Advances in Organic Chemistry: Molecular Structure and Reactivity被引頻次




書目名稱Computational Advances in Organic Chemistry: Molecular Structure and Reactivity被引頻次學(xué)科排名




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書目名稱Computational Advances in Organic Chemistry: Molecular Structure and Reactivity年度引用學(xué)科排名




書目名稱Computational Advances in Organic Chemistry: Molecular Structure and Reactivity讀者反饋




書目名稱Computational Advances in Organic Chemistry: Molecular Structure and Reactivity讀者反饋學(xué)科排名

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Post-SCF methods: Theory and Practice,es are divided into roughly two parts..In the first part, we shall discuss the physical and theoretical basis of dynamic and non-dynamic electron correlation so that a sound foundation can be established for deciding which method is likely to be reliable for a given chemical problem. For this purpos

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Some New Theoretical Methods for Treating Reaction Dynamics in Polyatomic Molecular Systems,ximated as a multidimensional harmonic valley about a (curved) line in the 3N-6 dimensional space of the N atom system along which the motion is thought to be most localized. These lectures briefly review this reaction path methodology, but then focus mainly on some more recent approaches that go be

Indecisive

Bravura

Calculation of Photochemical Reactivity. Oligosilanes as an Illustration,f barriers, minima and funnels in the and S. and T. surfaces. Non-spectroscopic minima often occur at biradicaloid geometries and elementary photochemical reaction steps can be classified according to the nature of the biradicaloid minimum through which the return to the S. state occurs. In simple c

Bravura

New Opportunities for the Organic Chemist in the Computer Age, use of statistical methods to study GC retention factors are covered. Semiempirical methods are used to study the tautomeric equilibria of heteroaromatic compounds in solution. The review ends with a brief overview of molecule and reaction databases.

不容置疑

Laterally Loaded Unreinforced Walls,ding damping, level shifting, extrapolation, univariate search, direct inversion of iterative subspace (DIIS) and quadratically convergent SCF. Techniques for constructing better initial guess MO’s are also considered.

inferno

Reinforced and Prestressed Brickwork,practical point of view. Our objective here is to enable the organic chemist to make a sensible choice amongst the extensive standard software for the particular problem under consideration, given the accuracy/cost dilemmas involved. The choice between single and multi-reference methods at the SCF (

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