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04892nam a22006015i 4500 |
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978-3-319-27282-5 |
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DE-He213 |
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20210617014450.0 |
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cr nn 008mamaa |
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170131s2017 gw | s |||| 0|eng d |
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|a 9783319272825
|9 978-3-319-27282-5
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|a 10.1007/978-3-319-27282-5
|2 doi
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|a QD450-801
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|a 541.2
|2 23
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|a Handbook of Computational Chemistry
|h [electronic resource] /
|c edited by Jerzy Leszczynski, Anna Kaczmarek-Kedziera, Tomasz Puzyn, Manthos G. Papadopoulos, Heribert Reis, Manoj K. Shukla.
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| 250 |
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|a 2nd ed. 2017.
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| 264 |
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1 |
|a Cham :
|b Springer International Publishing :
|b Imprint: Springer,
|c 2017.
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| 300 |
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|a 588 illus., 315 illus. in color. eReference.
|b online resource.
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| 336 |
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|a text
|b txt
|2 rdacontent
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| 337 |
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|a computer
|b c
|2 rdamedia
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| 338 |
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|a online resource
|b cr
|2 rdacarrier
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|a text file
|b PDF
|2 rda
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|a From 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.
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| 520 |
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|a The 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.
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| 650 |
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|a Chemistry, Physical and theoretical.
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| 650 |
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|a Bioinformatics.
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| 650 |
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|a Nanotechnology.
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| 650 |
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|a Mathematical physics.
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| 650 |
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|a Bioinformatics .
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| 650 |
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|a Computational biology .
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| 650 |
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|a Theoretical and Computational Chemistry.
|0 https://scigraph.springernature.com/ontologies/product-market-codes/C25007
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| 650 |
2 |
4 |
|a Computational Biology/Bioinformatics.
|0 https://scigraph.springernature.com/ontologies/product-market-codes/I23050
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| 650 |
2 |
4 |
|a Nanotechnology.
|0 https://scigraph.springernature.com/ontologies/product-market-codes/Z14000
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| 650 |
2 |
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|a Mathematical Applications in the Physical Sciences.
|0 https://scigraph.springernature.com/ontologies/product-market-codes/M13120
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| 650 |
2 |
4 |
|a Computer Appl. in Life Sciences.
|0 https://scigraph.springernature.com/ontologies/product-market-codes/L17004
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| 700 |
1 |
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|a Leszczynski, Jerzy.
|e editor.
|4 edt
|4 http://id.loc.gov/vocabulary/relators/edt
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| 700 |
1 |
|
|a Kaczmarek-Kedziera, Anna.
|e editor.
|4 edt
|4 http://id.loc.gov/vocabulary/relators/edt
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| 700 |
1 |
|
|a Puzyn, Tomasz.
|e editor.
|4 edt
|4 http://id.loc.gov/vocabulary/relators/edt
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| 700 |
1 |
|
|a G. Papadopoulos, Manthos.
|e editor.
|4 edt
|4 http://id.loc.gov/vocabulary/relators/edt
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| 700 |
1 |
|
|a Reis, Heribert.
|e editor.
|4 edt
|4 http://id.loc.gov/vocabulary/relators/edt
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| 700 |
1 |
|
|a K. Shukla, Manoj.
|e editor.
|4 edt
|4 http://id.loc.gov/vocabulary/relators/edt
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| 710 |
2 |
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|a SpringerLink (Online service)
|
| 773 |
0 |
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|t Springer Nature eReference
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| 776 |
0 |
8 |
|i Printed edition:
|z 9783319285726
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| 776 |
0 |
8 |
|i Printed edition:
|z 9783319272818
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| 856 |
4 |
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|u https://doi.org/10.1007/978-3-319-27282-5
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| 912 |
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|a ZDB-2-CMS
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| 912 |
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|a ZDB-2-SXRP
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| 950 |
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|a Chemistry and Materials Science (SpringerNature-11644)
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| 950 |
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|a Reference Module Physical and Materials Science (SpringerNature-43751)
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