標(biāo)題: Titlebook: Computational Chemistry; Introduction to the Errol G. Lewars Textbook 20112nd edition Springer Science+Business Media B.V. 2011 ab initio [打印本頁] 作者: endocarditis 時(shí)間: 2025-3-21 17:34
書目名稱Computational Chemistry影響因子(影響力)
作者: Minikin 時(shí)間: 2025-3-21 23:10 作者: 上下倒置 時(shí)間: 2025-3-22 03:45 作者: 伴隨而來 時(shí)間: 2025-3-22 07:45 作者: Cumulus 時(shí)間: 2025-3-22 10:13
https://doi.org/10.1007/978-90-481-3862-3ab initio calculations; density functional calculations; molecualr mechanics; potential energy surfaces作者: 托運(yùn) 時(shí)間: 2025-3-22 16:13
978-90-481-3861-6Springer Science+Business Media B.V. 2011作者: 托運(yùn) 時(shí)間: 2025-3-22 18:31 作者: syncope 時(shí)間: 2025-3-22 21:20 作者: 斜坡 時(shí)間: 2025-3-23 04:33 作者: 終止 時(shí)間: 2025-3-23 08:33
https://doi.org/10.1007/b102617 shown by explaining the Schr?dinger equation and showing how this equation led to the simple Hückel method, from which the extended Hückel method followed. This sets the stage well for ab initio theory, in Chapter 5..QM grew out of studies of blackbody radiation and of the photoelectric effect. Bes作者: 6Applepolish 時(shí)間: 2025-3-23 13:27
https://doi.org/10.1007/b102617n the simplest approach, the Hartree–Fock method, the total molecular wavefunction Ψ is approximated as a Slater determinant composed of occupied spin orbitals. To use these in practical calculations the spatial orbitals are approximated as a linear combination (a weighted sum) of basis functions. E作者: 啞劇 時(shí)間: 2025-3-23 14:18 作者: Pituitary-Gland 時(shí)間: 2025-3-23 18:56
https://doi.org/10.1007/b102617ned by its electron density function, and that a trial electron density must give an energy greater than or equal to the true energy (the latter theorem is true only if the exact functional could be used). In the Kohn–Sham approach the energy of a system is formulated as a deviation from the energy 作者: 友好關(guān)系 時(shí)間: 2025-3-24 00:53
Basic Problems Besetting Clinical Researchintroducing the effects of solvation there are two methodologies (and a hybrid of these two): explicit solvation and continuum solvation..Some molecular species are not calculated properly by straightforward model chemistries; these include singlet diradicals and some excited state species. For thes作者: 場所 時(shí)間: 2025-3-24 05:02 作者: 連詞 時(shí)間: 2025-3-24 07:34 作者: 預(yù)防注射 時(shí)間: 2025-3-24 11:22
An Outline of What Computational Chemistry Is All About,tical industry to explore the interactions of potential drugs with biomolecules, for example by docking a candidate drug into the active site of an enzyme. It is also used to investigate the properties of solids (e.g. plastics) in materials science. It does not replace experiment, which remains the final arbiter of truth about Nature.作者: Insul島 時(shí)間: 2025-3-24 17:31
Somatic Incompatibility in Fungi,to focus on the electronic energy and add in the nuclear repulsion energy later; this third point, very important in practical molecular computations, is elaborated on in Chapter 5. Geometry optimization and transition state optimization are explained.作者: heterogeneous 時(shí)間: 2025-3-24 22:19
Everett M. Hansen,Richard C. Hamelintry designs new drugs with the aid of MM. Organic synthesis now makes considerable use of MM, which enables chemists to estimate which products are likely to be favored and to devise more realistic routes to a target molecule. In molecular . MM is used to generate the forces acting on molecules and hence to calculate their motions.作者: Itinerant 時(shí)間: 2025-3-25 01:58 作者: Conscientious 時(shí)間: 2025-3-25 05:00
https://doi.org/10.1007/b102617hn–Sham equations can be derived, analogously to the Hartree–Fock equations. Finding good functionals is the main problem in DFT. Various levels of DFT and new functionals are discussed. The mutually related concepts of electronic chemical potential, electronegativity, hardness, softness, and the Fukui function are exemplified.作者: bypass 時(shí)間: 2025-3-25 11:09
The Concept of the Potential Energy Surface,to focus on the electronic energy and add in the nuclear repulsion energy later; this third point, very important in practical molecular computations, is elaborated on in Chapter 5. Geometry optimization and transition state optimization are explained.作者: 可商量 時(shí)間: 2025-3-25 15:25 作者: 否決 時(shí)間: 2025-3-25 19:13 作者: 盡責(zé) 時(shí)間: 2025-3-25 21:16 作者: transient-pain 時(shí)間: 2025-3-26 01:10
Textbook 20112nd editiontaional chemistry. ."Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics" is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not b作者: Exposition 時(shí)間: 2025-3-26 07:47 作者: Amylase 時(shí)間: 2025-3-26 10:00 作者: tariff 時(shí)間: 2025-3-26 16:41 作者: ostrish 時(shí)間: 2025-3-26 18:35
Basic Problems Besetting Clinical Research beyond those of main-group heavy atoms: not only can relativistic effects be significant, but electron d- or f-levels, variably perturbed by ligands, make possible several electronic states. DFT calculations, with pseudopotentials, are the standard approach for computations on such compounds.作者: 使聲音降低 時(shí)間: 2025-3-27 00:56 作者: Cardioversion 時(shí)間: 2025-3-27 04:15 作者: 字形刻痕 時(shí)間: 2025-3-27 05:36 作者: etidronate 時(shí)間: 2025-3-27 11:19 作者: VAN 時(shí)間: 2025-3-27 15:37
An Outline of What Computational Chemistry Is All About,ar mechanics, ab initio, semiempirical and density functional methods, and molecular dynamics. Computational chemistry is widely used in the pharmaceutical industry to explore the interactions of potential drugs with biomolecules, for example by docking a candidate drug into the active site of an en作者: Hamper 時(shí)間: 2025-3-27 21:08
The Concept of the Potential Energy Surface,e energy of a molecule (or a collection of molecules) and its geometry. The Born–Oppenheimer approximation says that in a molecule the nuclei are essentially stationary compared to the electrons. This is one of the cornerstones of computational chemistry because it makes the concept of molecular sha作者: 展覽 時(shí)間: 2025-3-27 23:48
Molecular Mechanics,of terms involving bond stretching, angle bending, dihedral angles and nonbonded interactions. Giving these terms explicit mathematical forms constitutes devising a forcefield, and giving actual numbers to the constants in the forcefield constitutes parameterizing the field. An example is given of t作者: 發(fā)牢騷 時(shí)間: 2025-3-28 04:59 作者: 無法破譯 時(shí)間: 2025-3-28 09:49
Ab initio Calculations,n the simplest approach, the Hartree–Fock method, the total molecular wavefunction Ψ is approximated as a Slater determinant composed of occupied spin orbitals. To use these in practical calculations the spatial orbitals are approximated as a linear combination (a weighted sum) of basis functions. E作者: BRAWL 時(shí)間: 2025-3-28 14:23
Semiempirical Calculations,ted diagonalization of the Fock matrix refines the wavefunction and molecular energy. These calculations are much faster than ab initio ones, mainly because the number of integrals to be dealt with is greatly reduced by ignoring some and approximating others with the help of experimental quantities,作者: Digitalis 時(shí)間: 2025-3-28 16:22
Density Functional Calculations,ned by its electron density function, and that a trial electron density must give an energy greater than or equal to the true energy (the latter theorem is true only if the exact functional could be used). In the Kohn–Sham approach the energy of a system is formulated as a deviation from the energy
