標(biāo)題: Titlebook: Handbook of Computational Chemistry; Jerzy Leszczynski Living reference work 20200th edition Chemoinformatics.Density Functional.Electron [打印本頁(yè)] 作者: incompatible 時(shí)間: 2025-3-21 19:42
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)公開度
書目名稱Handbook of Computational Chemistry網(wǎng)絡(luò)公開度學(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
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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: 受辱 時(shí)間: 2025-3-21 23:29
Dhiraj Kumar Singh,Devendra Chandra Pandeons 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: 形容詞詞尾 時(shí)間: 2025-3-22 03:06 作者: Maximize 時(shí)間: 2025-3-22 07:23
R. Rambousky,J. Nitsch,S. Tkachenkowell-established theoretical models are successfully used for searching new biochemical phenomena, correlations, and protein properties. In this chapter, the fast-growing field of computer simulations of protein dynamics is panoramically presented. The principles of currently used computational meth作者: 要求比…更好 時(shí)間: 2025-3-22 10:37
https://doi.org/10.1007/978-1-4899-1394-4he linear combination of Gaussian-type orbital expansion. The inclusion of hybrid functionals into ADFT is presented. Its extension for the calculation of magnetic properties is outlined. The ADFT and ADPT implementations in the density functional theory program deMon2k are discussed. Special attent作者: CIS 時(shí)間: 2025-3-22 15:44
https://doi.org/10.1007/978-1-4757-6896-1lieved 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 evolu作者: 極少 時(shí)間: 2025-3-22 19:58 作者: 熒光 時(shí)間: 2025-3-23 00:05
M. Ware,S. A. Glasgow,J. Peatrosscondition that there are no chemical changes in a system. A force field is a sum of various energy contributions which were developed and parameterized using small model systems. A long-sought goal in designing a force field is that the simulation of a biomolecular system (mainly globular proteins) 作者: Dungeon 時(shí)間: 2025-3-23 01:42
R. Thottappillil,M. A. Uman,N. Theethayind 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作者: boisterous 時(shí)間: 2025-3-23 09:11 作者: oxidize 時(shí)間: 2025-3-24 11:48 作者: cocoon 時(shí)間: 2025-3-24 15:17 作者: echnic 時(shí)間: 2025-3-24 21:12
David S. Alavi,David H. Waldeckexcited molecules, including non-adiabatic effects occurring during internal conversion processes. The high computational costs involved in such simulations have often led to simulation of model compounds instead of the full biochemical system. This chapter reviews recent dynamics results obtained f作者: cochlea 時(shí)間: 2025-3-25 00:32
Mariano Trigo,Mark P. M. Dean,David A. Reisnsional systems display behavior that may be widely different from their bulk counterparts. As a means to complement the newly developed experimental methods to study these reduced dimensional systems, a large fraction of the theoretical effort in the field continues to be channeled toward computer 作者: 谷類 時(shí)間: 2025-3-25 06:07 作者: Pcos971 時(shí)間: 2025-3-25 09:33 作者: 牛的細(xì)微差別 時(shí)間: 2025-3-25 13:39 作者: mechanical 時(shí)間: 2025-3-25 17:53
Applications of Computational Methods to Simulations of Protein Dynamics,well-established theoretical models are successfully used for searching new biochemical phenomena, correlations, and protein properties. In this chapter, the fast-growing field of computer simulations of protein dynamics is panoramically presented. The principles of currently used computational meth作者: 浮夸 時(shí)間: 2025-3-25 23:32 作者: 表兩個(gè) 時(shí)間: 2025-3-26 02:17
Calculation of Excited States: Molecular Photophysics and Photochemistry on Display,lieved 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 evolu作者: ornithology 時(shí)間: 2025-3-26 05:45
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作者: 伸展 時(shí)間: 2025-3-26 09:59 作者: 猜忌 時(shí)間: 2025-3-26 15:29
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作者: 效果 時(shí)間: 2025-3-26 18:46
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作者: Aviary 時(shí)間: 2025-3-26 22:52
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作者: RAFF 時(shí)間: 2025-3-27 03:55
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作者: 偽證 時(shí)間: 2025-3-27 08:51 作者: infarct 時(shí)間: 2025-3-27 12:13 作者: 兩種語(yǔ)言 時(shí)間: 2025-3-27 16:40 作者: uncertain 時(shí)間: 2025-3-27 19:34
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作者: Hay-Fever 時(shí)間: 2025-3-28 00:07
Low-Energy Electron (LEE)-Induced DNA Damage: Theoretical Approaches to Modeling Experiment, has engendered a considerable number of theoretical studies of the mechanisms involved in this DNA damage. In this chapter, we discuss the various pathways for LEE interaction with DNA and the theoretical treatments most suited to unravel these pathways. For example, inelastic electron scattering p作者: Contracture 時(shí)間: 2025-3-28 04:29 作者: Aesthete 時(shí)間: 2025-3-28 06:50 作者: osculate 時(shí)間: 2025-3-28 12:19
Modeling of Nanostructures,nsional systems display behavior that may be widely different from their bulk counterparts. As a means to complement the newly developed experimental methods to study these reduced dimensional systems, a large fraction of the theoretical effort in the field continues to be channeled toward computer 作者: 傳染 時(shí)間: 2025-3-28 17:29
https://doi.org/10.1007/978-94-007-6169-8Chemoinformatics; Density Functional; Electronic Hamiltonian; Energy Optimization; Force Field Modelling作者: 含鐵 時(shí)間: 2025-3-28 19:57
Jerzy LeszczynskiHandles molecular mechanics, quantum mechanics, and statistical mechanics calculations.Provides an accessible introduction to the methods and concepts of computational and quantum chemistry.Reviews ap作者: 鎮(zhèn)痛劑 時(shí)間: 2025-3-28 23:35 作者: 我們的面粉 時(shí)間: 2025-3-29 06:45
UWB for Around-the-Body Data Streaming,n isolated molecules are outlined. In the following sections, such methods and concepts are further developed to allow the investigation of photo-induced reactions in solution and in the protein environment.作者: nitroglycerin 時(shí)間: 2025-3-29 07:45
Dhiraj Kumar Singh,Devendra Chandra Pandehe electrons and the motion of the nuclei in these potentials are also analyzed. Finally, the state-of-the-art highly accurate calculations for diatomic molecules performed without the use of the Born-Oppenheimer approximation is presented.作者: Crepitus 時(shí)間: 2025-3-29 12:25 作者: 字形刻痕 時(shí)間: 2025-3-29 16:03 作者: 讓你明白 時(shí)間: 2025-3-29 20:11
3D-IC Technology Using Ultra-Thin Chipslengths, 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: 腐蝕 時(shí)間: 2025-3-30 02:56 作者: 別炫耀 時(shí)間: 2025-3-30 07:10 作者: 直覺沒有 時(shí)間: 2025-3-30 11:18
Ab Initio Investigation of Photochemical Reaction Mechanisms: From Isolated Molecules to Complex Enn isolated molecules are outlined. In the following sections, such methods and concepts are further developed to allow the investigation of photo-induced reactions in solution and in the protein environment.作者: STAT 時(shí)間: 2025-3-30 14:42 作者: 繁榮地區(qū) 時(shí)間: 2025-3-30 19:49
Applications of Computational Methods to Simulations of Protein Dynamics,cally disordered proteins, protein-drug interactions, ligand transport phenomena, ion channel activity, molecular machine mechanics, origins of molecular diseases, and simulations of single-molecule AFM experiments are addressed. Special attention is devoted to emerging methods of enhanced molecular dynamics.作者: EXPEL 時(shí)間: 2025-3-30 22:09 作者: 多山 時(shí)間: 2025-3-31 02:57 作者: 偏離 時(shí)間: 2025-3-31 08:30 作者: 平項(xiàng)山 時(shí)間: 2025-3-31 11:50 作者: Fillet,Filet 時(shí)間: 2025-3-31 16:36 作者: confide 時(shí)間: 2025-3-31 20:55 作者: burnish 時(shí)間: 2025-4-1 00:27 作者: WATER 時(shí)間: 2025-4-1 03:41
M. Ware,S. A. Glasgow,J. Peatrosse force field properly reproduces the native structures of the training molecules. In this chapter, we discuss the principles and methods used for the calibration of a force field suitable for various applications.作者: 急性 時(shí)間: 2025-4-1 06:52 作者: JADED 時(shí)間: 2025-4-1 13:16
Chemoinformatics Methods for Studying Biomolecules,e force field properly reproduces the native structures of the training molecules. In this chapter, we discuss the principles and methods used for the calibration of a force field suitable for various applications.作者: 搖晃 時(shí)間: 2025-4-1 17:18 作者: Cytokines 時(shí)間: 2025-4-1 22:22
R. Thottappillil,M. A. Uman,N. Theethayireveals that quantum chemical methods provide an important means to investigate structures and interactions in nucleic acids. However, judicious selection of computational approach is necessary, depending upon the nature of the problem under investigation.作者: gentle 時(shí)間: 2025-4-2 00:57 作者: liposuction 時(shí)間: 2025-4-2 06:14 作者: nitroglycerin 時(shí)間: 2025-4-2 11:00 作者: Engaging 時(shí)間: 2025-4-2 14:30
https://doi.org/10.1007/978-1-4757-6896-1ates, 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: 允許 時(shí)間: 2025-4-2 18:16
Surface Discharge Cellular Automaton Modela 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: blithe 時(shí)間: 2025-4-2 22:47
Design Methodology for ULV Circuits,y. The mechanistic details of the process beginning from electron attachment to a nucleobase and ending with DNA damage are analyzed with the help of molecular modeling at the quantum chemistry (QM) level. First, the mechanism of action of ionizing radiation on biological matter, with particular emp作者: pester 時(shí)間: 2025-4-3 01:26
