Titlebook: Handbook of Computational Chemistry; Jerzy Leszczynski Living reference work 20200th edition Chemoinformatics.Density Functional.Electron

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書(shū)目名稱Handbook of Computational Chemistry影響因子(影響力)




書(shū)目名稱Handbook of Computational Chemistry影響因子(影響力)學(xué)科排名




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書(shū)目名稱Handbook of Computational Chemistry網(wǎng)絡(luò)公開(kāi)度學(xué)科排名




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書(shū)目名稱Handbook of Computational Chemistry被引頻次學(xué)科排名




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書(shū)目名稱Handbook of Computational Chemistry年度引用學(xué)科排名




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書(shū)目名稱Handbook of Computational Chemistry讀者反饋學(xué)科排名

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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

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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

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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

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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

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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)

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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

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