標(biāo)題: Titlebook: Conceptual Perspectives in Quantum Chemistry; Jean-Louis Calais,Eugene Kryachko Book 1997 Springer Science+Business Media Dordrecht 1997 c [打印本頁] 作者: monster 時間: 2025-3-21 19:16
書目名稱Conceptual Perspectives in Quantum Chemistry影響因子(影響力)
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書目名稱Conceptual Perspectives in Quantum Chemistry網(wǎng)絡(luò)公開度學(xué)科排名
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書目名稱Conceptual Perspectives in Quantum Chemistry讀者反饋
書目名稱Conceptual Perspectives in Quantum Chemistry讀者反饋學(xué)科排名
作者: intimate 時間: 2025-3-21 22:12 作者: arousal 時間: 2025-3-22 00:27
Maciej Ogrodniczuk,W?odzimierz Gruszczyńskimodel state must be identical to that of the true ground state, and places DFT in the context of the Fermi liquid theory of Landau. The theory of self-interaction corrections is reexamined from this point of view.作者: Asymptomatic 時間: 2025-3-22 07:47
https://doi.org/10.1007/978-94-017-3561-2st. Firstly, potential energy surfaces are classical constructions and beg the question as to what they can mean within quantum theory; secondly, granted the conventional quantum states of molecular species associated with individual minima of PE surfaces through the usual product forms of electroni作者: FLAX 時間: 2025-3-22 11:41
Yingying Zhang,Yu Zhou,Jane McKenzie . philosophical stances (classical realism, reductionism) which other [sic] may subscibe [sic] to” (Woolley 1986, 204). Primas (1981, 252) claims “many of the difficulties… are created by philosophical preconceptions [such as operationalism, logical monism and realism] which we are free to discard 作者: 壯麗的去 時間: 2025-3-22 16:27 作者: 壯麗的去 時間: 2025-3-22 19:24
Recent Developments in Multiple Scattering Theory and Density Functional Theory for Molecules and Smodel state must be identical to that of the true ground state, and places DFT in the context of the Fermi liquid theory of Landau. The theory of self-interaction corrections is reexamined from this point of view.作者: 使高興 時間: 2025-3-22 22:34 作者: hedonic 時間: 2025-3-23 01:39
,A Philosopher’s Perspective on the “Problem” of Molecular Shape, . philosophical stances (classical realism, reductionism) which other [sic] may subscibe [sic] to” (Woolley 1986, 204). Primas (1981, 252) claims “many of the difficulties… are created by philosophical preconceptions [such as operationalism, logical monism and realism] which we are free to discard 作者: covert 時間: 2025-3-23 08:13 作者: 無能性 時間: 2025-3-23 11:58 作者: 縮影 時間: 2025-3-23 15:53 作者: Statins 時間: 2025-3-23 19:09 作者: Collected 時間: 2025-3-24 00:42 作者: Insensate 時間: 2025-3-24 04:07 作者: Feigned 時間: 2025-3-24 08:48 作者: 設(shè)想 時間: 2025-3-24 14:10 作者: 值得贊賞 時間: 2025-3-24 15:38 作者: 煩躁的女人 時間: 2025-3-24 21:37
https://doi.org/10.1007/978-94-017-3561-2f a century since quantum mechanics was discovered and developed, but involve, more or less implicitly, many ideas based on the classical notion of molecular structure emanating from the nineteenth century. The final section consists of a discussion of the context of quantum chemistry in a contemporary scientific milieu.作者: 和諧 時間: 2025-3-25 01:02
https://doi.org/10.1007/978-981-19-8944-5ppropriate quantum chemical models in applications to molecular similarity studies in molecular engineering, pharmaceutical drug design, toxicological risk assessment, and in a wide area of biochemical applications.作者: 天賦 時間: 2025-3-25 04:36
Aspects of the Chemical Bond 1996,f a century since quantum mechanics was discovered and developed, but involve, more or less implicitly, many ideas based on the classical notion of molecular structure emanating from the nineteenth century. The final section consists of a discussion of the context of quantum chemistry in a contemporary scientific milieu.作者: chapel 時間: 2025-3-25 10:07
Shape in Quantum Chemistry,ppropriate quantum chemical models in applications to molecular similarity studies in molecular engineering, pharmaceutical drug design, toxicological risk assessment, and in a wide area of biochemical applications.作者: Organization 時間: 2025-3-25 13:59
Lecture Notes in Computer Scienceare few advantages in the use of hybrid orbitals until we attempt to interpret the results. Hybrids can then play a major role in analysing meaningfully the structure of a molecule and relating it to its chemical analogues.作者: 有幫助 時間: 2025-3-25 18:29 作者: Atheroma 時間: 2025-3-25 21:29
Towards Organizational Knowledgect that all MP methods are size-extensive. [3,10] (d) Up to fourth order, MP energies can be calculated at relatively small computational cost since calculations involve just single, noniterative evaluation steps.作者: choleretic 時間: 2025-3-26 02:00 作者: 膠水 時間: 2025-3-26 07:24 作者: 有毒 時間: 2025-3-26 11:29
New Developments in Many Body Perturbation Theory and Coupled Cluster Theory,ct that all MP methods are size-extensive. [3,10] (d) Up to fourth order, MP energies can be calculated at relatively small computational cost since calculations involve just single, noniterative evaluation steps.作者: painkillers 時間: 2025-3-26 12:52
Recent Developments in Multiple Scattering Theory and Density Functional Theory for Molecules and Sectronic structure of materials built from atomic species throughout the periodic table. As originally formulated for the muffin-tin model, MST in general gave disappointing results in applications to molecules, which discouraged use of this methodology. Recent developments in so-called ‘full-potent作者: insomnia 時間: 2025-3-26 19:09 作者: Ankylo- 時間: 2025-3-27 00:04
Quantum Electrodynamics and Molecular Structure,ppear as a topic in a volume concerned with ‘conceptual trends’ ? For most of us, molecular structure just .! We know enough about it to feel comfortable with it as the central idea in chemistry, and there is its extraordinary success in applications that is apt to shut off any motivation for furthe作者: 多節(jié) 時間: 2025-3-27 03:45
Aspects of the Chemical Bond 1996,ifically about covalent binding in simple molecules. An expanded version [2] of that material afforded the opportunity to clarify and to extend the arguments somewhat, and to discuss the reaction to the previously printed version. In the present essay I consider important aspects of chemical binding作者: –scent 時間: 2025-3-27 07:59
Lie Symmetries in Quantum Mechanics, 2, 3],.where the Schr?dinger operator is given by.and .(x, .) is, for the moment, an arbitrary time-dependent potential. The symbol x = (.., ..) refers to the 2-tuple of coordinates in the 2-dimensional configuration space [4]. If . = 1, then we shall write x = .. = .. The symbol ?. represents the 作者: 注意力集中 時間: 2025-3-27 12:20
The Interplay Between Quantum Chemistry and Molecular Dynamics Simulations,redict one or more aspects of physical reality. In chemistry the basic constituting descriptors are nuclei and electrons. They together build up higher orders of formalization: ions, atoms, functional groups, molecules, and so on. Explaining measurable observables in chemistry now involves taking in作者: 使堅硬 時間: 2025-3-27 16:58 作者: defuse 時間: 2025-3-27 21:47
,A Philosopher’s Perspective on the “Problem” of Molecular Shape,ight expect a deductive account of the behavior and properties of molecules according to quantum theory in which the same notion of [classical] molecular structure is a derived concept. The ‘problem’ of molecular structure arises because quantum chemistry has not achieved this result.” Since shape i作者: Hiatus 時間: 2025-3-27 23:16 作者: 痛恨 時間: 2025-3-28 02:56
Different Legacies and Common Aims: Robert Mulliken, Linus Pauling and the Origins of Quantum Chemiitler-London-Slater-Pauling valence bond method and the Hund-Mulliken method of molecular orbitals. Elsewhere we have argued that the views of these protagonists about theory building and the role of theory in chemistry form a set of criteria which justifies a different classification: the Heitler-L作者: ABHOR 時間: 2025-3-28 07:50
Potential Energy Hypersurfaces for Hydrogen Bonded Clusters (HF),, We discuss conceptual aspects of calculating, sampling, decomposing and representing such multidimensional surfaces and present the current status of molecular one-, two-and three-body potentials for HF as well as results for potential hypersurfaces of (HF)., .=2–6.作者: 細(xì)節(jié) 時間: 2025-3-28 14:02
One-Electron Pictures of Electronic Structure: Propagator Calculations on Photoelectron Spectra of d by which the concept of electron correlation has been defined [4] and its errors therefore are known as correlation effects. Density functional theories provide a variety of exchange and correlation approximations that can be incorporated into orbital eigenvalue equations. The widespread applicati作者: 命令變成大炮 時間: 2025-3-28 16:56
Shape in Quantum Chemistry,ar, the shape properties of molecular electron density distributions has become an important component of both theoretical research and computational applications. The fundamental quantum chemical concept of shape is an intriguing one, involving questions of the role of the Heisenberg uncertainty re作者: menopause 時間: 2025-3-28 22:21
Yingying Zhang,Yu Zhou,Jane McKenzie We discuss conceptual aspects of calculating, sampling, decomposing and representing such multidimensional surfaces and present the current status of molecular one-, two-and three-body potentials for HF as well as results for potential hypersurfaces of (HF)., .=2–6.作者: 善于 時間: 2025-3-28 23:42 作者: 思考才皺眉 時間: 2025-3-29 06:03
https://doi.org/10.1007/978-94-011-5572-4chemical bond; perturbation theory; quantum chemistry; quantum electrodynamics; quantum mechanics; struct作者: aristocracy 時間: 2025-3-29 09:55
978-94-010-6348-7Springer Science+Business Media Dordrecht 1997作者: 玷污 時間: 2025-3-29 14:07 作者: monologue 時間: 2025-3-29 19:08
Maciej Ogrodniczuk,W?odzimierz Gruszczyńskiectronic structure of materials built from atomic species throughout the periodic table. As originally formulated for the muffin-tin model, MST in general gave disappointing results in applications to molecules, which discouraged use of this methodology. Recent developments in so-called ‘full-potent作者: 小步舞 時間: 2025-3-29 21:05
Lecture Notes in Computer Scienceuling [1], Hultgren [2] and Slater [3] who derived and used the familiar tetrahedral hybrids to explain the directional characteristics of the tetrahedral carbon atom. Since their work is now seen as rather limited, because of the minimal basis sets which they used, and since directed valence is sti作者: Epidural-Space 時間: 2025-3-30 03:53
https://doi.org/10.1007/978-94-017-3561-2ppear as a topic in a volume concerned with ‘conceptual trends’ ? For most of us, molecular structure just .! We know enough about it to feel comfortable with it as the central idea in chemistry, and there is its extraordinary success in applications that is apt to shut off any motivation for furthe作者: noxious 時間: 2025-3-30 07:48 作者: Condense 時間: 2025-3-30 09:41 作者: 吹牛者 時間: 2025-3-30 13:53 作者: FLOUR 時間: 2025-3-30 19:02 作者: Ergots 時間: 2025-3-30 21:51
Yingying Zhang,Yu Zhou,Jane McKenzieight expect a deductive account of the behavior and properties of molecules according to quantum theory in which the same notion of [classical] molecular structure is a derived concept. The ‘problem’ of molecular structure arises because quantum chemistry has not achieved this result.” Since shape i作者: Trypsin 時間: 2025-3-31 02:34 作者: thwart 時間: 2025-3-31 06:25 作者: helper-T-cells 時間: 2025-3-31 12:53
Yingying Zhang,Yu Zhou,Jane McKenzie We discuss conceptual aspects of calculating, sampling, decomposing and representing such multidimensional surfaces and present the current status of molecular one-, two-and three-body potentials for HF as well as results for potential hypersurfaces of (HF)., .=2–6.作者: DOSE 時間: 2025-3-31 13:51 作者: 外科醫(yī)生 時間: 2025-3-31 17:58
