標(biāo)題: Titlebook: Computational Chemistry; Introduction to the Errol G. Lewars Textbook 2024Latest edition The Editor(s) (if applicable) and The Author(s), [打印本頁] 作者: 板條箱 時(shí)間: 2025-3-21 16:53
書目名稱Computational Chemistry影響因子(影響力)
作者: cardiovascular 時(shí)間: 2025-3-21 21:58 作者: 提煉 時(shí)間: 2025-3-22 01:59 作者: OGLE 時(shí)間: 2025-3-22 07:36 作者: 抵押貸款 時(shí)間: 2025-3-22 12:10
s intended for upper-year undergraduate and graduate students studying computational and theoretical chemistry and for self-study by researchers in universities and industry to whom computational chemistry may 978-3-031-51445-6978-3-031-51443-2作者: 極力證明 時(shí)間: 2025-3-22 13:03
Ab Initio Calculations,arge distributions and reaction equilibria and rates depend on energy differences, and spectroscopy plays an important role in identifying and understanding novel molecules. The visualization of calculated phenomena can be very important in interpreting results.作者: 極力證明 時(shí)間: 2025-3-22 20:55 作者: CURB 時(shí)間: 2025-3-22 23:52
,Some “Special” Topics: (8.1) Solvation, (8.2) Singlet Diradicals, and (8.3) a Note on Heavy Atoms aion metals present problems 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. Also, nearly degenerate s and d levels can cause convergence problems. DFT calcul作者: 新鮮 時(shí)間: 2025-3-23 03:45 作者: HACK 時(shí)間: 2025-3-23 05:55 作者: 柳樹；枯黃 時(shí)間: 2025-3-23 10:13 作者: Notorious 時(shí)間: 2025-3-23 14:49
Luis M. Bergasa,Manuel Oca?a,Pedro Revengathe Kohn-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 kinds of functionals are discussed. The mutually related concepts of electronic chemical potential, electronegativity, hardness, softness, and the Fukui function are discussed.作者: Medicaid 時(shí)間: 2025-3-23 18:27
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 Chap. .. Geometry optimization and the nature of transition states are explained.作者: 你正派 時(shí)間: 2025-3-24 01:26 作者: 血統(tǒng) 時(shí)間: 2025-3-24 04:05
Introduction to Quantum Mechanics in Computational Chemistry,nger wave mechanical atom are discussed. Hybridization, wavefunctions, matrices and determinants, and other basic concepts are explained. For obtaining eigenvectors and eigenvalues from the secular equations, the elegant and simple matrix diagonalization method is explained and used. All the necessary mathematics for this is explained.作者: 輕觸 時(shí)間: 2025-3-24 08:31 作者: FADE 時(shí)間: 2025-3-24 11:17
Textbook 2024Latest edition and practice of computational chemistry. Notable updates include a review of references up to mid-2023, encompassing recent developments in scientific journals, books, and software. The evolving prominence of density functional theory (DFT) is emphasized, and attention is given to the increasing ap作者: SENT 時(shí)間: 2025-3-24 15:54
what the results are.Explains the relevant matrix mathematicThis is the fourth edition of the successful textbook on computational chemistry which continues to provide a comprehensive introduction to the theory and practice of computational chemistry. Notable updates include a review of references u作者: Asperity 時(shí)間: 2025-3-24 21:29 作者: BOLT 時(shí)間: 2025-3-25 02:31 作者: detach 時(shí)間: 2025-3-25 06:18 作者: 吸引人的花招 時(shí)間: 2025-3-25 09:43 作者: extract 時(shí)間: 2025-3-25 14:25
Molecular Mechanics, written as the sum of terms involving (at least) 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 it constitutes parameterizing the forcefield作者: PLE 時(shí)間: 2025-3-25 17:20
Introduction to Quantum Mechanics in Computational Chemistry,explaining the Schr?dinger equation and showing how this led to the simple Hückel method, from which the extended Hückel method followed. This sets the stage well for ab initio theory, in Chap. ...QM grew out of studies of blackbody radiation and of the photoelectric effect. Besides QM, radioactivit作者: 全面 時(shí)間: 2025-3-25 22:57
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 part of the spin orbitals is approximated as a linear combination (a weighted sum) of b作者: infarct 時(shí)間: 2025-3-26 03:04 作者: mitten 時(shí)間: 2025-3-26 08:16
Density Functional Calculations,etermined 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 e作者: Cholesterol 時(shí)間: 2025-3-26 11:36
,Some “Special” Topics: (8.1) Solvation, (8.2) Singlet Diradicals, and (8.3) a Note on Heavy Atoms aion. For introducing the effects of solvation there are two methodologies (and hybrids of these two): microsolvation or explicit solvation, and continuum solvation..Some molecular species are not calculated properly by straightforward model chemistries: these include singlet diradicals and some exci作者: GRATE 時(shí)間: 2025-3-26 14:43
https://doi.org/10.1007/978-3-031-51443-2AB Initio Calculations; Computational Chemistry; Computational Chemistry Help; Computational Chemistry 作者: 自傳 時(shí)間: 2025-3-26 19:35 作者: 就職 時(shí)間: 2025-3-27 00:23 作者: Graphite 時(shí)間: 2025-3-27 02:18 作者: 加入 時(shí)間: 2025-3-27 06:15 作者: Type-1-Diabetes 時(shí)間: 2025-3-27 10:34
http://image.papertrans.cn/c/image/232166.jpg作者: 面包屑 時(shí)間: 2025-3-27 16:59
Visual Attention Mechanisms Revisitedlar 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 作者: Ganglion-Cyst 時(shí)間: 2025-3-27 20:34
Ignacio Condés,José María Ca?ase 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 sh作者: 女上癮 時(shí)間: 2025-3-27 23:47
Visual Attention Mechanisms Revisited written as the sum of terms involving (at least) 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 it constitutes parameterizing the forcefield作者: instill 時(shí)間: 2025-3-28 04:42 作者: judiciousness 時(shí)間: 2025-3-28 06:39
https://doi.org/10.1007/978-3-030-62579-5n 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 part of the spin orbitals is approximated as a linear combination (a weighted sum) of b作者: Omnipotent 時(shí)間: 2025-3-28 14:17 作者: CLOUT 時(shí)間: 2025-3-28 14:35
Luis M. Bergasa,Manuel Oca?a,Pedro Revengaetermined 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 e作者: 謊言 時(shí)間: 2025-3-28 19:16
https://doi.org/10.1007/978-3-319-94484-5ion. For introducing the effects of solvation there are two methodologies (and hybrids of these two): microsolvation or explicit solvation, and continuum solvation..Some molecular species are not calculated properly by straightforward model chemistries: these include singlet diradicals and some exci作者: 一回合 時(shí)間: 2025-3-29 01:07
,The Cholette-Dagum Regression-Based Benchmarking Method — The Additive Model,作者: 遍及 時(shí)間: 2025-3-29 05:49
Maxim Bravermangepr?gt. Die Bilanzierenden waren bemüht, eine m?glichst weitgehende übereinstimmung handels- und steuerrechtlicher Gewinnermittlung mit der sog. Einheitsbilanz zu erreichen. War das nicht m?glich – und das ist heute der Regelfall – dann musste der steuerliche Gewinn nach § 60 Abs. 2 EStDV durch ein作者: CODA 時(shí)間: 2025-3-29 08:21
