LEADER 03545nam 2200517 450 001 9910483197303321 005 20220107193958.0 010 $a3-319-27282-9 024 7 $a10.1007/978-3-319-27282-5 035 $a(CKB)3710000001041347 035 $a(DE-He213)978-3-319-27282-5 035 $a(MiAaPQ)EBC6315088 035 $a(MiAaPQ)EBC5577487 035 $a(Au-PeEL)EBL5577487 035 $a(OCoLC)1066184055 035 $a(PPN)198341598 035 $a(EXLCZ)993710000001041347 100 $a20210105d2017 uy 0 101 0 $aeng 135 $aurnn#008mamaa 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 00$aHandbook of computational chemistry /$fJerzy Leszczynski, editor ; Anna Kaczmarek-Kedziera [and four others] (co-editors) 205 $aSecond edition. 210 1$aCham, Switzerland :$cSpringer,$d[2017] 210 4$dİ2017 215 $a1 online resource (588 illus., 315 illus. in color. eReference.) 225 1 $aSpringer reference 300 $aIncludes index. 311 $a3-319-27281-0 327 $aFrom the Contents: From Quantum Theory to Computational Chemistry -- Exceptional status of chemistry -- The Position of the Clamped Nuclei Electronic Hamiltonian in Quantum Mechanics -- Remarks on Wave Function Theory and Methods. 330 $aThe first part briefly describes different methods used in computational chemistry without going into exhaustive details of theory. Basic assumptions common to the majority of computational methods based on either quantum or statistical mechanics are outlined. Particular attention is paid to the limits of their applicability. The second part consists of a series of sections exemplifying the various, most important applications of computational chemistry. Molecular structures, modeling of various properties of molecules and chemical reactions are discussed. Both ground and excited state properties are covered in the gas phase as well as in solutions. Solid state materials and nanomaterials are described in part three. Amongst the topics covered are clusters, periodic structures, and nano-systems. Special emphasis is placed on the environmental effects of nanostructures. Part four is devoted to an important class of materials ? biomolecules. It focuses on interesting models for biological systems that are studied by computational chemists. RNA, DNA, and proteins are discussed in detail. Examples are given for calculations of their properties and interactions. The role of solvents in biologically significant reactions is revealed, as well as the relationship between molecular structure and function of various classes of biomolecules. Part five features new bonus material devoted to Chemoinformatics. This area is vital for many applications of computational methods. The section includes a discussion of basic ideas such as molecular structure, molecular descriptors and chemical similarity. Additionally, QSAR techniques and screening methods are covered. Also, available open source chemoinformatics software is presented and discussed. 410 0$aSpringer reference. 606 $aChemistry$xMathematics$vHandbooks, manuals, etc 615 0$aChemistry$xMathematics 676 $a541 702 $aLeszczynski$b Jerzy$f1949- 702 $aKaczmarek-Kedziera$b Anna 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910483197303321 996 $aHandbook of Computational Chemistry$91561685 997 $aUNINA