LEADER 04230nam 2200673 450 001 9910463857803321 005 20211209000501.0 024 7 $a10.1515/9783110254075 035 $a(CKB)2670000000523355 035 $a(EBL)1130357 035 $a(SSID)ssj0001112639 035 $a(PQKBManifestationID)11632635 035 $a(PQKBTitleCode)TC0001112639 035 $a(PQKBWorkID)11162458 035 $a(PQKB)11178143 035 $a(MiAaPQ)EBC1130357 035 $a(DE-B1597)179220 035 $a(OCoLC)1013941049 035 $a(OCoLC)864831246 035 $a(DE-B1597)9783110254075 035 $a(Au-PeEL)EBL1130357 035 $a(CaPaEBR)ebr10838341 035 $a(CaONFJC)MIL574240 035 $a(OCoLC)865012006 035 $a(EXLCZ)992670000000523355 100 $a20130625h20142014 uy| 0 101 0 $aeng 135 $aurnn#---|u||u 181 $ctxt 182 $cc 183 $acr 200 10$aMathematical chemistry and chemoinformatics $estructure generation, elucidation, and quantitative structure-property relationships /$fAdalbert Kerber [and four others] 210 1$aBerlin :$cWalter de Gruyter GmbH & Co., KG,$d[2014] 210 4$dİ2014 215 $a1 online resource (521 p.) 300 $aDescription based upon print version of record. 311 0 $a3-11-025407-7 311 0 $a3-11-030007-9 320 $aIncludes bibliographical references and index. 327 $tFront matter --$tPreface --$tContents --$tList of figures --$tList of figures --$tList of symbols --$tIntroduction and outline --$t1. Basics of graphs and molecular graphs --$t2. Advanced properties of molecular graphs --$t3. Chirality --$t4. Stereoisomers --$t5. Molecular structure generation --$t6. Supervised statistical learning --$t7. Quantitative structure-property relationships --$t8. Molecular structure elucidation --$t9. Case studies of CASE --$tA. Lists of molecular descriptors --$tB. Substructures for MS classifiers --$tC. Molecular formulas by mass and ion type --$tD. Isomers by mass and molecular formula --$tBibliography --$tIndex 330 $aMore than 20 years of experience in molecular structure generation, from conceptualization through to applications Innovative, interdisciplinary text demonstrating example queries with software packages such as MOLGEN-online Detailed explanations on establishing QSPRs and QSARs as well as structure elucidation using mass spectrometry and structure generation. Aims and Scope This work provides an introduction to mathematical modeling of molecules and the resulting applications (structure generation, structure elucidation, QSAR/QSPR etc.). Most chemists have experimented with some software that represents molecules in an electronic form, and such models and applications are of increasing interest in diverse and growing fields such as drug discovery, environmental science and metabolomics. Furthermore, structure generation remains the only way to systematically create molecules that are not (yet) present in a database. This book starts with the mathematical theory behind representing molecules, explaining chemical concepts in mathematical terms and providing exercises that can be completed online. The later chapters cover applications of the theory, with detailed explanations on QSPR and QSAR investigations and finally structure elucidation combining mass spectrometry and structure generation. This book is aimed in particular at the users of structure generation methods and corresponding techniques, but also for those interested in teaching and learning mathematical chemistry, and for software designers in chemoinformatics. 606 $aCheminformatics 606 $aChemistry$xMathematics 608 $aElectronic books. 615 0$aCheminformatics. 615 0$aChemistry$xMathematics. 676 $a542/.85 700 $aKerber$b Adalbert$042122 702 $aLaue$b Reinhard 702 $aMeringer$b Markus 702 $aRücker$b Christoph 702 $aSchymanski$b Emma 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910463857803321 996 $aMathematical chemistry and chemoinformatics$92448924 997 $aUNINA LEADER 05280nam 2200673 450 001 9910131490003321 005 20200520144314.0 010 $a1-119-16233-5 010 $a1-119-16234-3 010 $a1-119-16232-7 035 $a(CKB)3710000000454776 035 $a(EBL)2038600 035 $a(OCoLC)916922176 035 $a(SSID)ssj0001531196 035 $a(PQKBManifestationID)12630365 035 $a(PQKBTitleCode)TC0001531196 035 $a(PQKBWorkID)11533582 035 $a(PQKB)11137304 035 $a(PQKBManifestationID)16037716 035 $a(PQKB)24155999 035 $a(MiAaPQ)EBC2038600 035 $a(DLC) 2015025126 035 $a(MiAaPQ)EBC4043089 035 $a(Au-PeEL)EBL4043089 035 $a(CaPaEBR)ebr11115240 035 $a(CaONFJC)MIL818885 035 $a(OCoLC)911618352 035 $a(EXLCZ)993710000000454776 100 $a20151109h20152015 uy 0 101 0 $aeng 135 $aur||||||||||| 181 $ctxt 182 $cc 183 $acr 200 00$aProgress in adhesion and adhesives /$fedited by K. L. Mittal 210 1$aHoboken, New Jersey ;$aSalem, Massachusetts :$cScrivener Publishing :$cWiley,$d2015. 210 4$dİ2015 215 $a1 online resource (515 p.) 300 $aIncludes index. 311 $a1-119-16219-X 320 $aIncludes bibliographical references and index. 327 $aCover; Title Page; Copyright Page; Contents; Preface; 1 Adhesion of Condensed Bodies at Microscale: Variation with Movable Boundary Conditions; 1.1 Introduction; 1.2 Kinematics: Energy Variation with Movable Boundary Conditions; 1.3 Microbeam/plate Adhesion; 1.4 Droplet Adhesion to a Solid; 1.5 Elastica Model of CNT Adhesion; 1.6 Cell Adhesion; 1.7 Summary and Prospects; Acknowledgements; References; 2 Imparting Adhesion Property to Silicone Materials: Challenges and Solutions; 2.1 Introduction; 2.2 Cured PDMS; 2.2.1 Curing Reactions; 2.2.1.1 Free-Radical Curing; 2.2.1.2 Condensation Curing 327 $a2.2.1.3 Hydrosilylation (Addition) Curing 2.2.2 Surface Properties; 2.2.3 Adhesion Property; 2.3 Methods for Cross-Linked PDMS Surface Modification; 2.3.1 Physical Techniques; 2.3.1.1 Plasma Treatment; 2.3.1.2 Corona Treatment; 2.3.1.3 UV/O3 Treatment; 2.3.1.4 Laser Treatment; 2.3.1.5 Physical Adsorption; 2.3.2 Wet Chemical Techniques; 2.3.2.1 LbL Deposition; 2.3.2.2 Sol-Gel Method; 2.3.2.3 Other Wet Chemical Treatments; 2.3.3 Combination of Physical and Chemical Techniques; 2.3.3.1 Covalent Surface Grafting; 2.3.3.2 Modification by Amphiphilic Block Copolymers 327 $a2.3.3.3 Other Combination of Physical and Chemical Techniques 2.4 Summary and Prospects; Acknowledgements; References; 3 Functionally Graded Adhesively Bonded Joints; 3.1 Introduction; 3.2 Functionally Graded Materials; 3.3 Constitutive Relations; 3.4 Joints with Functionally Graded Adherends; 3.5 Functionally Graded Adhesives; 3.6 Conclusions; References; 4 Synthetic Adhesives for Wood Panels: Chemistry and Technology; 4.1 Introduction; 4.2 Urea-formaldehyde (UF) Adhesives; 4.3 Melamine-formaldehyde (MF) and Melamine-ureaformaldehyde (MUF) Adhesives; 4.4 Phenolic Resins 327 $a4.4.1 Reactivity and Hardening Reactions of PF Adhesive Resins 4.4.2 Modification of Phenolic Resins; 4.4.2.1 Post-addition of Urea; 4.4.2.2 Co-condensation Between Phenol and Urea; 4.4.2.3 Addition of Tannins, Lignins and Isocyanates; 4.5 Isocyanate Wood Adhesives; 4.5.1 Chemistry of Isocyanate Wood Adhesives; 4.5.2 Technology of Isocyanate as Adhesives; 4.5.3 Emulsified/emulsifiable Water-dispersed PMDI; 4.5.4 PF/pMDI and UF/pMDI Hybrid Adhesives; 4.5.5 Conditions for Application of Isocyanate Adhesives for Wood; 4.6 Summary; References; 5 Adhesion Theories in Wood Adhesive Bonding 327 $a5.1 Introduction 5.1.1 Wood Material Properties Relevant to Adhesion; 5.1.2 Objectives; 5.2 Mechanical Interlocking and Mechanics of Adhesive-Wood Interactions; 5.2.1 Atomic Force Microscopy (AFM) & Nanoindentation; 5.3 Electrostatic Adhesion; 5.4 Wettability, Surface Energy, Thermodynamic Adhesion; 5.4.1 Wood Anatomy Impact on Wetting; 5.4.2 Extractives; 5.4.3 Adhesive Wettability; 5.4.4 Wood Modification; 5.4.4.1 Acetylation; 5.4.4.2 Grafting; 5.4.4.3 Fire Retardants, Preservatives and Adhesion Promotion; 5.4.5 Test Methods; 5.5 Diffusion Theory of Adhesion; 5.6 Covalent Bonding 327 $a5.7 Acid-base Theory 330 $aThis book is based on the 13 review articles written by subject experts and published in 2014 in the Journal Reviews of Adhesion and Adhesives. The rationale for publication of this book is that currently the RAA has limited circulation, so this book provides broad exposure and dissemination of the concise, critical, illuminating, and thought-provoking review articles. The subjects of the reviews fall into 4 general areas: 1. Polymer surface modification 2. Biomedical, pharmaceutical and dental fields 3. Adhesives and adhesive joints 606 $aAdhesives 615 0$aAdhesives. 676 $a620.1/99 702 $aMittal$b K. L.$f1945- 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910131490003321 996 $aProgress in adhesion and adhesives$92063046 997 $aUNINA