標(biāo)題: Titlebook: Handbook of Computational Chemistry; Jerzy Leszczynski,Anna Kaczmarek-Kedziera,Manoj K. Reference work 2017Latest edition Springer Interna [打印本頁(yè)] 作者: 大破壞 時(shí)間: 2025-3-21 16:54
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(xué)科排名
書目名稱Handbook of Computational Chemistry網(wǎng)絡(luò)公開(kāi)度
書目名稱Handbook of Computational Chemistry網(wǎng)絡(luò)公開(kāi)度學(xué)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(xué)科排名
書目名稱Handbook of Computational Chemistry年度引用
書目名稱Handbook of Computational Chemistry年度引用學(xué)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(xué)科排名
作者: placebo-effect 時(shí)間: 2025-3-21 22:08 作者: Repatriate 時(shí)間: 2025-3-22 02:12
https://doi.org/10.1007/978-3-319-13242-6hysical nature” of the properties and events is examined. Quantum chemistry contributions to MM description of complex molecular systems and MM contribution to quantum mechanics computations of such systems are considered.作者: Expiration 時(shí)間: 2025-3-22 06:44
,Ultraschalldiagnostik der Halsgef??e,Static response functions and their identification and numerical calculation as energy derivatives are discussed separately. Practical issues related to the lack of gauge and origin invariance in approximate calculations are discussed without going into too much theoretical detail regarding the sour作者: 鞏固 時(shí)間: 2025-3-22 10:25 作者: 同時(shí)發(fā)生 時(shí)間: 2025-3-22 13:05 作者: 金桌活畫面 時(shí)間: 2025-3-22 20:35 作者: 減至最低 時(shí)間: 2025-3-23 00:10
https://doi.org/10.1007/978-3-662-00543-9ates, 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 descriptio作者: Altitude 時(shí)間: 2025-3-23 05:14 作者: MAOIS 時(shí)間: 2025-3-23 06:59 作者: 小淡水魚 時(shí)間: 2025-3-23 10:07 作者: progestogen 時(shí)間: 2025-3-23 17:10 作者: 提煉 時(shí)間: 2025-3-23 20:14
Molecular Mechanics: Principles, History, and Current Statushysical nature” of the properties and events is examined. Quantum chemistry contributions to MM description of complex molecular systems and MM contribution to quantum mechanics computations of such systems are considered.作者: 流逝 時(shí)間: 2025-3-23 23:27
Introduction to Response TheoryStatic response functions and their identification and numerical calculation as energy derivatives are discussed separately. Practical issues related to the lack of gauge and origin invariance in approximate calculations are discussed without going into too much theoretical detail regarding the sour作者: MUT 時(shí)間: 2025-3-24 04:36
Intermolecular Interactionss comparable to the best electronic structure methods. We also discuss the numerical aspects of these theories and recent applications which demonstrate the range of problems that can now be approached with these accurate ab initio methods.作者: Endometrium 時(shí)間: 2025-3-24 07:18
Weak Intermolecular Interactions: A Supermolecular Approacher of experience-based perspectives are provided in relation to the scaling and accuracy of the “more popular” methods used when investigating non-covalent interactions..A present trend in quantum chemistry is on cheap and reliable methods that effectively solve present-day problems in biological an作者: cultivated 時(shí)間: 2025-3-24 12:45
Chemical Reactions: Thermochemical Calculationsa 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: 評(píng)論者 時(shí)間: 2025-3-24 17:51
Calculation of Excited States: Molecular Photophysics and Photochemistry on Displayates, 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 descriptio作者: 利用 時(shí)間: 2025-3-24 23:03 作者: FLAIL 時(shí)間: 2025-3-25 01:37 作者: 欲望小妹 時(shí)間: 2025-3-25 04:18
Jerzy Leszczynski,Anna Kaczmarek-Kedziera,Manoj K.Expands and revises a valuable and accessible reference work, now in second edition.Features new sections including chemoinformatics, relativity, and solvents.Presents peer reviewed, semi-empirical, m作者: 一小塊 時(shí)間: 2025-3-25 11:25
http://image.papertrans.cn/h/image/421072.jpg作者: arbovirus 時(shí)間: 2025-3-25 11:44 作者: 群居男女 時(shí)間: 2025-3-25 19:13
Springer International Publishing Switzerland 2017作者: 使增至最大 時(shí)間: 2025-3-25 21:15
Computational Chemistry: From the Hydrogen Molecule to Nanostructuresd large nuclei-to-electron mass ratio. The fast progress in computer technology revolutionized theoretical chemistry and gave birth to computational chemistry. The computational quantum chemistry provides for experimentalists the ready-to-use tools of new kind offering powerful insight into molecula作者: expansive 時(shí)間: 2025-3-26 03:22 作者: 勤勞 時(shí)間: 2025-3-26 08:04
The Position of the Clamped Nuclei Electronic Hamiltonian in Quantum Mechanicsamiltonian 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: amphibian 時(shí)間: 2025-3-26 10:37 作者: 竊喜 時(shí)間: 2025-3-26 15:21
Adiabatic, Born-Oppenheimer, and Non-adiabatic Approachesons is discussed and the circumstances under which the adiabatic approximation collapses are discussed. It is shown that the solution of the Schr?dinger equation in the adiabatic approximation can be divided into one representing the motion of electrons in the field of fixed nuclei and another one r作者: 對(duì)手 時(shí)間: 2025-3-26 19:18 作者: 不安 時(shí)間: 2025-3-26 21:15
Introduction to Response Theoryre 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: 合同 時(shí)間: 2025-3-27 03:40 作者: Cosmopolitan 時(shí)間: 2025-3-27 09:03
Molecular Dynamics Simulation: From “Ab Initio” to “Coarse Grained”irst-principles approaches via classical atomistic methods to coarse-graining techniques. The theoretical background of the most widely used methods and algorithms is briefly reviewed, and practical instructions are given on the choice of input parameters for an actual computer simulation. In additi作者: 搬運(yùn)工 時(shí)間: 2025-3-27 13:20 作者: 代替 時(shí)間: 2025-3-27 14:46 作者: FECK 時(shí)間: 2025-3-27 18:28 作者: 臨時(shí)抱佛腳 時(shí)間: 2025-3-28 01:57
Weak Intermolecular Interactions: A Supermolecular Approachated owing to the increased performance of computational methods being actively developed. A vast array of pragmatic methods have been proposed using empirical, semi-empirical, density functional theory, and ab initio approaches, which all serve to widen the scope of feasible problems. Especially fo作者: 絆住 時(shí)間: 2025-3-28 05:20 作者: 過(guò)去分詞 時(shí)間: 2025-3-28 08:35 作者: fluffy 時(shí)間: 2025-3-28 13:18 作者: fertilizer 時(shí)間: 2025-3-28 16:04 作者: Engaged 時(shí)間: 2025-3-28 19:32 作者: 飛行員 時(shí)間: 2025-3-29 02:25
https://doi.org/10.1007/978-3-319-13242-6 evolution is followed starting from “pre-computer” and the first computer-aided estimations of the structure and potential energy of simple molecular systems to the modern force fields and software for the computations of large biomolecules and their complexes. Analysis of the current state of phys作者: 龍蝦 時(shí)間: 2025-3-29 05:56 作者: 極大的痛苦 時(shí)間: 2025-3-29 08:37
Recent Progress in Femtosecond Fiber Lasersrespect to their quality and applied approximations or to ascribe the proper methodology to the physicochemical property of interest is sufficient to perform research. However, it is worth knowing the fundamental ideas underlying the computational techniques so that one may exploit the approximation作者: Solace 時(shí)間: 2025-3-29 13:42
https://doi.org/10.1007/978-1-4684-2643-4ons is discussed and the circumstances under which the adiabatic approximation collapses are discussed. It is shown that the solution of the Schr?dinger equation in the adiabatic approximation can be divided into one representing the motion of electrons in the field of fixed nuclei and another one r作者: crockery 時(shí)間: 2025-3-29 17:43
Ultrakurzwellenstrahlung aus dem Weltraum,the various manifestations of DFT are built and an essential knowledge of what can be expected from DFT calculations and how to achieve the most appropriate results. This chapter expands on the development and philosophy of DFT and aims to illustrate the essentials of DFT in a manner that is intuiti作者: 煩躁的女人 時(shí)間: 2025-3-29 20:13
,Ultraschalldiagnostik der Halsgef??e,re 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: Parabola 時(shí)間: 2025-3-30 01:05
https://doi.org/10.1007/978-3-642-75541-5f 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: 巨頭 時(shí)間: 2025-3-30 06:21 作者: 過(guò)分自信 時(shí)間: 2025-3-30 09:46 作者: 磨坊 時(shí)間: 2025-3-30 15:39 作者: DEVIL 時(shí)間: 2025-3-30 18:50
Normalbefunde des Retroperitoneumshe interactions of molecules with external or internal sources of static or dynamic electromagnetic fields (including nonlinear properties and those related to nuclear and electron spins) is considered. Emphasis is put on the properties closely connected to the parameters used to describe experiment作者: adroit 時(shí)間: 2025-3-31 00:10
