000 | 04192cam a2200457Ii 4500 | ||
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001 | 9781315207544 | ||
008 | 180706s2017 xx a o 000 0 eng d | ||
020 |
_a9781315207544 _q(e-book : PDF) |
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020 |
_a9781351798624 _q(e-book: Mobi) |
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020 |
_z9781771885683 _q(hardback) |
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024 | 7 |
_a10.1201/9781315207544 _2doi |
|
035 | _a(OCoLC)1003909734 | ||
040 |
_aFlBoTFG _cFlBoTFG _erda |
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050 | 4 |
_aQP551 _b.C435 2017 |
|
082 | 0 | 4 | _a572.633 |
100 | 1 |
_aChakraborty, Tanmoy, _eauthor. _913916 |
|
245 | 1 | 0 |
_aComputational Chemistry Methodology in Structural Biology and Materials Sciences / _cTanmoy Chakraborty. |
250 | _aFirst edition. | ||
264 | 1 |
_bApple Academic Press, _c2017. |
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300 | _a1 online resource (350 pages) | ||
336 |
_atext _2rdacontent |
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337 |
_acomputer _2rdamedia |
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338 |
_aonline resource _2rdacarrier |
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505 | 0 | 0 |
_tpart Part I: Computati onal Chemistry Methodology in Biological Activity -- _tchapter 1 Study of pKa Values of Alkylamines Based on Density Functional Theory / _rVijisha K. Rajan -- _tchapter 2 A DFT Investigation of the Influence of ?, ? Unsaturation in Chemical Reactivity of Coumarin and Some Hydroxy Coumarins / _rM. A. Jaseela -- _tchapter 3 Molecular Determinants of TRPC6 Channel Recognition by FKBP12 / _rPeng Tao -- _tchapter 4 In Silico Design of PDHK Inhibitors: From Small Molecules to Large Fluorinated Compounds / _rRita Kakkar -- _tpart Part II: Computati onal Chemistry Methodology in Mat erials Science -- _tchapter 5 The Smart Cyberinfrastructure: Space-Time Multiscale Approaches for Research and Technology / _rDaniele Licari -- _tchapter 6 Application of Computational Methods to the Rational Design of Photoactive Materials for Solar Cells / _rNarges Mohammadi -- _tchapter 7 Theoretical Studies on Adsorption of Organic Molecules on Metal Surface / _rG. Saranya -- _tchapter 8 A Comparative Theoretical Investigation on the Activation of C-H Bond in Methane on Mono and Bimetallic Pd and Pt Subnanoclusters / _rPakiza Begum -- _tchapter 9 Theoretical Analysis: Electronic and Optical Properties of Small Cu-Ag Nano Alloy Clusters / _rPrabhat Ranjan -- _tchapter 10 Multisolitons in SRR-Based Metamaterials in Klein-Gordon Lattices / _rA. K. Bandyopadhyay -- _tchapter 11 Ab-Initio Techniques for Light Matter Interaction at the Nanoscale / _rJuan Sebastian Totero Gongora -- _tchapter 12 Synthesis and Characterization of Multi-Component Nanocrystalline High Entropy Alloy / _rHeena Khanchandani. |
520 | 2 | _a"Computational Chemistry Methodology in Structural Biology and Materials Sciences provides a selection of new research in theoretical and experimental chemistry, focusing on topics in the materials science and biological activity. Part 1, on Computational Chemistry Methodology in Biological Activity, of the book emphasizes presents new developments in the domain of theoretical and computational chemistry and its applications to bioactive molecules. It looks at various aspects of density functional theory and other issues. Part 2, on Computational Chemistry Methodology in Materials Science, presents informative new research on computational chemistry as applied to materials science. The wide range of topics regarding the application of theoretical and experimental chemistry and materials science and biological domain will be valuable in the context of addressing contemporary research problems. "--Provided by publisher. | |
650 | 0 |
_aMaterials science. _95803 |
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650 | 0 |
_aBiology. _911241 |
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650 | 0 |
_aChemistry, Physical and theoretical _xData processing. _913917 |
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650 | 0 |
_aChemistry, Physical and theoretical _xMethodology. _913918 |
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650 | 0 |
_aMolecular biology. _912942 |
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650 | 0 | 4 |
_aBiotechnology _97533 |
650 | 0 | 4 |
_aMaterials Chemistry _913704 |
650 | 0 | 4 |
_aPhysical Chemistry _912661 |
650 | 0 | 7 |
_aSCIENCE / Chemistry / General _2bisacsh _96962 |
650 | 0 | 7 |
_aSCIENCE / Chemistry / Physical & Theoretical _2bisacsh _95464 |
700 | 1 |
_aPandey, Anand _913919 |
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700 | 1 |
_aRanjan, Prabhat _913920 |
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776 | 0 | 8 |
_iPrint version: _z9781771885683 _w(DLC) 2017021264 |
856 | 4 | 0 |
_uhttps://www.taylorfrancis.com/books/9781315207544 _zClick here to view. |
942 | _cEBK | ||
999 |
_c70554 _d70554 |