ornithology
发表于 2025-3-26 05:45:32
Chemical Reactions: Thermochemical Calculations,dure 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
伸展
发表于 2025-3-26 09:59:08
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猜忌
发表于 2025-3-26 15:29:43
Computational Modeling of DNA and RNA Fragments,nd RNA fragments is presented. Main emphasis is given to the application of different ab initio quantum chemical methods. An overview of computations reveals that quantum chemical methods provide an important means to investigate structures and interactions in nucleic acids. However, judicious selec
效果
发表于 2025-3-26 18:46:11
Computer Representation of Chemical Compounds, for the mapping of these information types. It is not always easy to distinguish between descriptors and properties which are the rare annotations of chemical compounds and often need to be predicted. However, this distinction helps in understanding structure-property approaches and the possible or
Aviary
发表于 2025-3-26 22:52:45
Consequences of Electron Attachment to Modified Nucleosides Incorporated into DNA,cer significantly more resistant than the adjacent healthy tissues toward ionizing radiation. In order to overcome this detrimental situation, radiosensitizers, i.e., substances that lower the lethal dose of ionizing radiation, should be used in clinics concomitantly with radiotherapy. In the curren
RAFF
发表于 2025-3-27 03:55:49
Directions for Use of Density Functional Theory: A Short Instruction Manual for Chemists,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
伪证
发表于 2025-3-27 08:51:27
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infarct
发表于 2025-3-27 12:13:27
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两种语言
发表于 2025-3-27 16:40:26
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uncertain
发表于 2025-3-27 19:34:46
Introduction to Response Theory,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