Titlebook: Computational Chemistry; Introduction to the Errol G. Lewars Textbook 20163rd edition Springer International Publishing Switzerland 2016 A

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書目名稱Computational Chemistry影響因子(影響力)




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書目名稱Computational Chemistry被引頻次




書目名稱Computational Chemistry被引頻次學科排名




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Non-Rigidity in Heptacoordinate Complexeslar 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 e

acclimate

David E. Weeks,Raphael D. Levinee 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

AER

Cytochrome Oxidase in Energy Transduction 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

muscle-fibers

Geneviève Brandeis,Claude Jauparty is shown by 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

muscle-fibers

Geneviève Brandeis,Claude Jaupartn 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

Offset

Dynamical Processes in Slurriested (in contrast to the simple and extended Hückel methods) diagonalization of a 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 approxim

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Dynamical Processes in Slurriesintroducing 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 excited state