000 04192cam a2200457Ii 4500
001 9781315207544
008 180706s2017 xx a o 000 0 eng d
020 _a9781315207544
_q(e-book : PDF)
020 _a9781351798624
_q(e-book: Mobi)
020 _z9781771885683
_q(hardback)
024 7 _a10.1201/9781315207544
_2doi
035 _a(OCoLC)1003909734
040 _aFlBoTFG
_cFlBoTFG
_erda
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.
300 _a1 online resource (350 pages)
336 _atext
_2rdacontent
337 _acomputer
_2rdamedia
338 _aonline resource
_2rdacarrier
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
650 0 _aBiology.
_911241
650 0 _aChemistry, Physical and theoretical
_xData processing.
_913917
650 0 _aChemistry, Physical and theoretical
_xMethodology.
_913918
650 0 _aMolecular biology.
_912942
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
700 1 _aRanjan, Prabhat
_913920
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