標題: Titlebook: Computational Methods in Chemistry; Joachim Bargon Book 1980 Springer Science+Business Media New York 1980 Isomer.chemistry.computational [打印本頁] 作者: obesity 時間: 2025-3-21 18:52
書目名稱Computational Methods in Chemistry影響因子(影響力)
書目名稱Computational Methods in Chemistry影響因子(影響力)學科排名
書目名稱Computational Methods in Chemistry網(wǎng)絡公開度
書目名稱Computational Methods in Chemistry網(wǎng)絡公開度學科排名
書目名稱Computational Methods in Chemistry被引頻次
書目名稱Computational Methods in Chemistry被引頻次學科排名
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書目名稱Computational Methods in Chemistry讀者反饋
書目名稱Computational Methods in Chemistry讀者反饋學科排名
作者: 你敢命令 時間: 2025-3-21 23:08 作者: Panacea 時間: 2025-3-22 00:39 作者: facetious 時間: 2025-3-22 07:52 作者: Foreshadow 時間: 2025-3-22 10:39 作者: 史前 時間: 2025-3-22 13:14
Computed Physical Properties of Small Molecules,lar property. Even if one uses a good approximate solution of the many-electron Schr?dinger equation, the numerical values of physical properties of molecules may exhibit errors which are hardly predictable from . arguments. This is not surprising if one considers the numerous approximations that ar作者: 史前 時間: 2025-3-22 19:29
Calculation of Electronically Excited States in Molecules: Intensity and Vibrational Structure of Sf molecular spectra with respect to transition energy, vibrational structure and intensity. A short introduction is given into the general theoretical procedure which has been found to be applicable for the treatment of any excited or ionized state regardless of its spatial characteristics (valence-作者: 外科醫(yī)生 時間: 2025-3-22 23:38
The Application of Ab Initio Quantum Chemistry to Problems of Current Interest Raised by Experimentpectroscopy to surface chemistry. The focus of this paper will be on the kinds of results that can be obtained rather than on details of the computations. This will be achieved by presenting the results of a few representative studies performed recently at the San Jose Laboratory. We shall consider 作者: 外向者 時間: 2025-3-23 03:40 作者: Cultivate 時間: 2025-3-23 09:06 作者: 難取悅 時間: 2025-3-23 10:59 作者: 苦笑 時間: 2025-3-23 17:28
Substitutionskonkurrenz durch E-Commerceor M., and the loss or the acquisition of electrons is connected not only to the energy difference between the molecular ground state and the state of the ion generation but as well accompanied by a charge redistribution, i.e. structural changes. Therefore, in view of the current interest in detaile作者: 聯(lián)想記憶 時間: 2025-3-23 21:11 作者: 少量 時間: 2025-3-24 01:36
Abgasreinigung in Beschichtungsbetrieben,tions. The data obtained for the highest level of sophistication explain many experimental findings such as the spectroscopists’ inability to observe formylmethylene or oxirene. Hydroxyacetylene is predicted to be rather stable but inaccessible via the WR.作者: isotope 時間: 2025-3-24 03:25 作者: Admonish 時間: 2025-3-24 10:03 作者: Synapse 時間: 2025-3-24 12:36 作者: dagger 時間: 2025-3-24 15:23 作者: 移動 時間: 2025-3-24 21:35
The Application of Ab Initio Quantum Chemistry to Problems of Current Interest Raised by Experimentne with infrared spectroscopy particularly for the portions relevant for highly excited vibrational levels. For CO, the calculations have helped to determine its density in the solar atmosphere. Although these first two examples deal with traditional areas of quantum chemistry; they are particularly作者: Observe 時間: 2025-3-25 02:12 作者: 自戀 時間: 2025-3-25 06:00
Automatic sequences and transcendencest methods in molecular spectroscopy is quite advanced, the analyst still has to rely heavily on the use of various semi-empirical interpretation methods based on previously collected reference data. Traditionally, these reference data are compiled into spectra collections or digested and condensed 作者: 平 時間: 2025-3-25 07:51
N. Pytheas Fogg,Valéré Berthé,Anne Siegelpresented. It relies on the introduction of a square matrix . in data space whose off-diagonal elements can be exploited for inducing continuously adjustable correlation between the residuals by way of ф’ = (.-..)..(.-.). The general structure of . is derived from symmetry, boundary and continuity r作者: 充氣女 時間: 2025-3-25 12:38
Automatic sequences and transcendencele as bands in the infrared and the Raman spectrum, each with a typical intensity. This means: the frequency and intensity values of both vibrational spectra supply about 3(3n-6) different data for each definite kind of molecules.作者: 保留 時間: 2025-3-25 18:48
Substitutions and symbolic dynamical systemsture and vibronic coupling effects in photoelectron spectra is introduced. Selective examples are given for the calculation of ionization energies in cases where Koop-mans’ approximation fails badly. The vibrational structure is discussed for C. N. and vibronic effects are calculated in the photoele作者: 遭受 時間: 2025-3-25 23:32 作者: 頂點 時間: 2025-3-26 02:28 作者: faultfinder 時間: 2025-3-26 04:39
Anforderungen an einen Beschichtungsbetrieb,f molecular spectra with respect to transition energy, vibrational structure and intensity. A short introduction is given into the general theoretical procedure which has been found to be applicable for the treatment of any excited or ionized state regardless of its spatial characteristics (valence-作者: 別名 時間: 2025-3-26 11:17
Substrat- und Textilbeschichtungpectroscopy to surface chemistry. The focus of this paper will be on the kinds of results that can be obtained rather than on details of the computations. This will be achieved by presenting the results of a few representative studies performed recently at the San Jose Laboratory. We shall consider 作者: hegemony 時間: 2025-3-26 13:44
Abgasreinigung in Beschichtungsbetrieben,composition of a-diazoketones, such carbene intermediates also occur in other areas of organic chemistry, for example during the reaction of oxygen with acetylene..We have studied the WR by ab initio quantum chemistry, mapped out the potential energy surface of this reaction, and compared the relati作者: Initiative 時間: 2025-3-26 18:35 作者: 事物的方面 時間: 2025-3-26 21:00 作者: Onerous 時間: 2025-3-27 03:18
978-1-4684-3730-0Springer Science+Business Media New York 1980作者: 多嘴多舌 時間: 2025-3-27 08:23 作者: Bravado 時間: 2025-3-27 09:26 作者: 運動性 時間: 2025-3-27 14:15
The IBM Research Symposia Serieshttp://image.papertrans.cn/c/image/232756.jpg作者: Servile 時間: 2025-3-27 18:19
Determination of the Structures of Organic Molecules by Computer Evaluation and Simulation of Infrale as bands in the infrared and the Raman spectrum, each with a typical intensity. This means: the frequency and intensity values of both vibrational spectra supply about 3(3n-6) different data for each definite kind of molecules.作者: misshapen 時間: 2025-3-28 01:51
Recent Developments in Computational Chemistry in the U.S.: the NRCC (National Resource for Computancept of the NRCC evolved over many years and was the subject of many national committee and workshop studies.. The National Science Foundation (NSF) and the U.S. Energy Research and Development Administration (ERDA). joined forces to sponsor the NRCC and to site it at LBL.作者: Exaggerate 時間: 2025-3-28 02:10
Substitutionskonkurrenz durch E-CommerceThe high reactivity of radicals makes it extremely difficult to study individual, elementary reaction steps by conventional experimental techniques. There are very often a number of competing reaction pathways which sometimes lead to ambiguous, in some cases even contradictive, interpretations of the obtained results.作者: llibretto 時間: 2025-3-28 09:30 作者: ENNUI 時間: 2025-3-28 12:16
Potential Surface Studies of Open Shell Systems,The high reactivity of radicals makes it extremely difficult to study individual, elementary reaction steps by conventional experimental techniques. There are very often a number of competing reaction pathways which sometimes lead to ambiguous, in some cases even contradictive, interpretations of the obtained results.作者: 新義 時間: 2025-3-28 16:55
Computer Programs for the Deductive Solution of Chemical Problems on the Basis of Mathematical ModeMore than a decade ago it has been recognized that Chemistry is a particularly well-suited substrate for the problem solving capabilities of the computers.作者: 知道 時間: 2025-3-28 21:31
Book 1980y IBM Germany and was held September 17-19, 1979, in Bad Neuenahr, West Germany. According to Graham Richards [Nature 278, 507 (1979)] the "Third Age of Quantum Chemistry" has started-;-where the results of quantum chemical calculations have become so accurate and reliable that they can guide the ex作者: grenade 時間: 2025-3-29 02:36
ponsored by IBM Germany and was held September 17-19, 1979, in Bad Neuenahr, West Germany. According to Graham Richards [Nature 278, 507 (1979)] the "Third Age of Quantum Chemistry" has started-;-where the results of quantum chemical calculations have become so accurate and reliable that they can gu作者: 易改變 時間: 2025-3-29 05:11
N. Pytheas Fogg,Valéré Berthé,Anne Siegelut for NMR spectra (high-resolution isotropic; anisotropic; exchange-broadened), including practical aspects such as automated data acquisition, data format conversion, pretruncation, baseline flattening, smoothing and posttruncation, and will be illustrated by a variety of examples.作者: 充氣女 時間: 2025-3-29 11:17 作者: 難解 時間: 2025-3-29 13:27 作者: DALLY 時間: 2025-3-29 18:29
Phenomena in Photoelectron Spectroscopy and their Theoretical Calculation,n spectra in the inner valence region look like. In the case of para-nitroaniline it is seen that the splitting of a line can occur also for core orbitals. In this case the shake-up energy is found to be negative.作者: ineluctable 時間: 2025-3-29 20:21 作者: 闡釋 時間: 2025-3-30 00:48 作者: 技術 時間: 2025-3-30 05:18 作者: BUCK 時間: 2025-3-30 10:28 作者: MIME 時間: 2025-3-30 13:07
