標題: Titlebook: Handbook of Computational Chemistry; Jerzy Leszczynski Reference work 20121st edition Springer Science+Business Media B.V. 2012 Density Fu [打印本頁] 作者: 小故障 時間: 2025-3-21 17:31
書目名稱Handbook of Computational Chemistry影響因子(影響力)
書目名稱Handbook of Computational Chemistry影響因子(影響力)學科排名
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書目名稱Handbook of Computational Chemistry網(wǎng)絡公開度學科排名
書目名稱Handbook of Computational Chemistry被引頻次
書目名稱Handbook of Computational Chemistry被引頻次學科排名
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書目名稱Handbook of Computational Chemistry年度引用學科排名
書目名稱Handbook of Computational Chemistry讀者反饋
書目名稱Handbook of Computational Chemistry讀者反饋學科排名
作者: 敲竹杠 時間: 2025-3-22 00:09 作者: Euphonious 時間: 2025-3-22 01:20 作者: 職業(yè)拳擊手 時間: 2025-3-22 06:59
Molecular Electric, Magnetic, and Optical Properties,d nonlinear responses to the perturbing fields. Several literature examples are given, demonstrating that theoretical calculations are becoming easier, and showing that computed ab initio molecular properties are in many cases more accurate than those extracted from experimentally observed data.作者: 頌揚國家 時間: 2025-3-22 11:30 作者: Diskectomy 時間: 2025-3-22 13:33 作者: Adj異類的 時間: 2025-3-22 17:45 作者: 沒血色 時間: 2025-3-22 23:19 作者: 四目在模仿 時間: 2025-3-23 03:15 作者: OASIS 時間: 2025-3-23 06:00 作者: 話 時間: 2025-3-23 10:25
Remarks on Wave Function Theory and Methods,perform research. However, it is worth knowing the fundamental ideas underlying the computational techniques so that one may exploit the approximations intentionally and efficiently. This chapter is an introduction to quantum chemistry methods based on the wave function search in one-electron approximation.作者: 幻影 時間: 2025-3-23 16:40
,Molecular Dynamics Simulation: From “Ab Initio” to “Coarse Grained”,ed methods and algorithms is briefly reviewed and practical instructions are given on the choice of input parameters for an actual computer simulation. In addition, important postprocessing procedures such as data analysis and visualization are discussed.作者: integral 時間: 2025-3-23 19:09 作者: 存在主義 時間: 2025-3-23 23:46 作者: GEST 時間: 2025-3-24 05:17 作者: 休閑 時間: 2025-3-24 08:52 作者: 駁船 時間: 2025-3-24 13:32
Directions for Use of Density Functional Theory: A Short Instruction Manual for Chemists,d lengths, bond angles, vibrational frequencies, electron affinities and ionization potentials, atomization energies, heats of formation, energy barriers, bond energies hydrogen bonding, weak interactions, spin states, and excited states.作者: Detain 時間: 2025-3-24 16:12 作者: 軟膏 時間: 2025-3-24 20:20
d concepts of computational and quantum chemistry.Reviews ap.The role the Handbook of Computational Chemistry is threefold. It is primarily intended to be used as a guide that navigates the user through the plethora of computational methods currently in use; it explains their limitations and advanta作者: 令人作嘔 時間: 2025-3-25 03:14 作者: allergen 時間: 2025-3-25 03:55
Ultraschalldiagnostik der S?uglingshüfteperform research. However, it is worth knowing the fundamental ideas underlying the computational techniques so that one may exploit the approximations intentionally and efficiently. This chapter is an introduction to quantum chemistry methods based on the wave function search in one-electron approximation.作者: DNR215 時間: 2025-3-25 08:39
Pathologische?Plazenta und Nabelschnured methods and algorithms is briefly reviewed and practical instructions are given on the choice of input parameters for an actual computer simulation. In addition, important postprocessing procedures such as data analysis and visualization are discussed.作者: 好開玩笑 時間: 2025-3-25 14:16
https://doi.org/10.1007/978-3-662-00580-4 that have been employed to study force-induced transitions in biopolymers. We briefly describe the merit and limitation of these models and techniques. In this context, we discuss statistical models of polymer along with numerical techniques, which may provide enhanced insight in understanding the unfolding of biomolecules.作者: 束縛 時間: 2025-3-25 18:27 作者: ALERT 時間: 2025-3-25 23:55
Springer Science+Business Media B.V. 2012作者: Malleable 時間: 2025-3-26 01:36
https://doi.org/10.1007/978-94-007-0711-5Density Functional; Electronic Hamiltonian; Energy Optimization; Force field; Molecular Dynamics; Molecul作者: 阻礙 時間: 2025-3-26 06:30 作者: fodlder 時間: 2025-3-26 10:35 作者: 單調性 時間: 2025-3-26 13:32 作者: investigate 時間: 2025-3-26 19:18 作者: 肌肉 時間: 2025-3-27 00:55 作者: Bph773 時間: 2025-3-27 01:20 作者: 持續(xù) 時間: 2025-3-27 09:22
Calculation of Excited States: Molecular Photophysics and Photochemistry on Display,tates, both because of the complexity of the problem itself and for the methodological requirements. A short review of the spectroscopic and photochemical panorama will be provided first in order to explain which are the main parameters and processes to be determined, followed by a compact descripti作者: visceral-fat 時間: 2025-3-27 12:20
Solvent Effects in Quantum Chemistry,solvent and to predict the changes in the molecular properties which are the consequences of solvation. In this chapter, we develop the principles of the most usual methods that a computational chemist can find in standard codes or can implement more or less easily to approach the solvent effects in作者: Graves’-disease 時間: 2025-3-27 14:23
Guide to Programs for Non-relativistic Quantum Chemistry Calculations,tions are also introduced, with a brief history of program development if available. All the key references of the cited algorithms and the hyperlinks of the home page of each program (both free and commercial) are given in this review for the interested readers. As the most important information of作者: 顯赫的人 時間: 2025-3-27 19:57 作者: 責任 時間: 2025-3-27 23:08 作者: CODA 時間: 2025-3-28 02:54 作者: 埋葬 時間: 2025-3-28 07:59 作者: 有花 時間: 2025-3-28 10:55 作者: 獨輪車 時間: 2025-3-28 17:26 作者: collagen 時間: 2025-3-28 19:05
J. Walser,W. Brandtner,H. Haselbacha systematic side-by-side comparison of coupled-cluster and density-functional methods, including the use of isodesmic reactions. The third example describes the use of high-level coupled-cluster calculations to predict the standard enthalpy of formation of S(OH)..作者: Anecdote 時間: 2025-3-29 02:09
A. Anderegg,P. A. Despland,R. Ottotates, both because of the complexity of the problem itself and for the methodological requirements. A short review of the spectroscopic and photochemical panorama will be provided first in order to explain which are the main parameters and processes to be determined, followed by a compact descripti作者: Gratulate 時間: 2025-3-29 06:23 作者: START 時間: 2025-3-29 08:29
https://doi.org/10.1007/978-3-642-59853-1tions are also introduced, with a brief history of program development if available. All the key references of the cited algorithms and the hyperlinks of the home page of each program (both free and commercial) are given in this review for the interested readers. As the most important information of作者: Affectation 時間: 2025-3-29 11:42
https://doi.org/10.1007/978-3-642-77989-3omposite materials was performed using CVFF method. The equilibrated geometries of nanocomposites were used to evaluate their key physical features. Particularly, the electronic and vibrational properties of SiC were calculated in the cluster approach model. The suitable cluster size and the nature 作者: 性行為放縱者 時間: 2025-3-29 16:43
Interventionelle Sonografie der Hand,and large nuclei-to-electrons mass ratio. Unprecedented progress in computer technology has revolutionized quantum chemistry, making it a valuable tool for experimenters. It is important for computational chemistry to elaborate methods that look at molecules in a multiscale way, provide its global a作者: 施舍 時間: 2025-3-29 20:51
https://doi.org/10.1007/978-3-662-13254-8amiltonian associated with a given molecular formula that is customarily regarded as representing the molecule in terms of its constituent electrons and nuclei. However molecular structure may be identified provided that some additional chemically motivated assumptions that lead to the clamped nucle作者: Common-Migraine 時間: 2025-3-30 00:54 作者: justify 時間: 2025-3-30 06:14 作者: ARM 時間: 2025-3-30 10:52
R. Forst,H.-R. Casser,K.-W. Zilkensre packages. While avoiding technical derivations of response functions, the fundamental idea of response theory, namely, the calculation of field-induced molecular properties through changes in expectation values, is explained in a manner equally valid for approximate wave function and density func作者: 可轉變 時間: 2025-3-30 13:38
Entwicklung des Ultraschallscreeningsf physical systems and develop detailed and more predictive theoretical models, it becomes even more important to provide an accurate description of the underlying molecular interactions. The goal of this chapter is to describe recent developments in the theory of intermolecular interactions that ha作者: OVERT 時間: 2025-3-30 18:12 作者: 隱士 時間: 2025-3-30 21:22
https://doi.org/10.1007/978-3-662-00580-4is helping to build our understanding about more complex structure and function of biopolymers. Here, we have review some of the models and techniques that have been employed to study force-induced transitions in biopolymers. We briefly describe the merit and limitation of these models and technique作者: 名義上 時間: 2025-3-31 00:55
Cholelithiasis und Cholezystitisthe simple calculations and the available experimental data is as good as it is..N. L. Allinger, J. Am. Chem. Soc., ., 5727, 1959.A short survey of the general principles and various applications of molecular mechanics (MM) is presented. The origin of molecular mechanics and its evolution is followe作者: Stress 時間: 2025-3-31 08:57
https://doi.org/10.1007/978-3-642-69731-9and visualization, of vibrational spectra. It deals primarily with the practical aspects of determining molecular structure and vibrational spectra computationally. Both minima (i.e., stable molecules) and transition states are discussed, as well as infrared (IR), Raman, and vibrational circular dic作者: 先驅 時間: 2025-3-31 13:16 作者: 流利圓滑 時間: 2025-3-31 13:51 作者: 脫水 時間: 2025-3-31 18:46
J. Walser,W. Brandtner,H. Haselbachdure is first described, namely, obtaining molecular structures and electronic energies of reactants and products, followed by vibrational frequency calculations and evaluation of thermal corrections. Since it is harder to obtain a given accuracy for some types of reactions than others, some discuss作者: profligate 時間: 2025-4-1 00:51
A. Anderegg,P. A. Despland,R. Ottoelieved to be involved. Life on Earth also depends, both directly and indirectly, on the influence that light has on chemistry. The energy of the Sun’s visible and ultraviolet radiation promotes processes that not only permit the continued existence of life on the planet, but which are keys for evol作者: 難解 時間: 2025-4-1 04:51 作者: Humble 時間: 2025-4-1 09:12
https://doi.org/10.1007/978-3-662-13256-2he linear combination of Gaussian type orbital expansion. The ADFT and ADPT implementations in the density functional theory program deMon2k are discussed. The use of ADFT and ADPT in first-principle Born–Oppenheimer molecular dynamics at the pico- to nanosecond time scale is reviewed. In particular作者: 免費 時間: 2025-4-1 12:38
https://doi.org/10.1007/978-3-642-59853-1capabilities of the free quantum chemistry programs is more limited than that of the commercial ones, the authors concentrated on the free programs. More specifically, the reviewed programs are free for the academic community. Features of these programs are described in detail. The capabilities of e作者: 不可侵犯 時間: 2025-4-1 16:37
https://doi.org/10.1007/978-3-642-77989-3ed in host matrixes. The theoretical data obtained by the numerical simulations were confronted with the experimental investigations carried out by several spectroscopic methods such as Raman, IR, and UV-Vis absorption as well as photoluminescence. As model cluster systems, the physical properties o作者: BILE 時間: 2025-4-1 22:21
