LEADER 03490nam 2200565 450 001 996309058203316 005 20211008190316.0 010 $a3-11-056378-9 010 $a3-11-056626-5 024 7 $a10.1515/9783110566260 035 $a(CKB)4100000002580355 035 $a(MiAaPQ)EBC5156320 035 $a(DE-B1597)487832 035 $a(OCoLC)1024021417 035 $a(DE-B1597)9783110566260 035 $a(Au-PeEL)EBL5156320 035 $a(CaPaEBR)ebr11518134 035 $a(EXLCZ)994100000002580355 100 $a20180316h20182018 uy 0 101 0 $ager 135 $aurcnu|||||||| 181 $2rdacontent 182 $2rdamedia 183 $2rdacarrier 200 10$aModalpartikeln als multimodale Konstruktionen $eeine korpusbasierte Kookkurrenzanalyse von Modalpartikeln und Gestik im Deutschen /$fSteven Schoonjans 210 1$aBerlin, Germany :$cDe Gruyter,$d2018. 210 4$d©2018 215 $a1 online resource (332 pages) $cillustrations, tables 225 1 $aEmpirische Linguistik / Empirical Linguistics,$x2198-8676 ;$vBand 8 311 $a3-11-056331-2 320 $aIncludes bibliographical references. 327 $tFrontmatter --$tVorwort und Danksagung --$tInhalt --$t1. Einführung --$t2. Modalpartikeln --$t3. Multimodalität --$t4. Konstruktionen --$t5. Angaben zur Korpusstudie --$t6. Anmerkungen zur Gestikanalyse --$t7. Fallstudie 1: Kopfschütteln --$t8. Fallstudie 2: Intersubjektive Zeigegesten --$t9. Weitere abtönende Gesten --$t10. Weitere abtönungsliierte Gesten --$t11. Kombinatorik und Wiederholung --$t12. Distribution der abtönenden Gesten --$t13. Die Grammatikalisierung abtönender Gesten --$t14. Abtönungsformen als multimodale Konstruktionen? --$t15. Fazit --$tLiteraturverzeichnis --$tAnhang 330 $aÄhnlich wie Modalpartikeln (Abtönungspartikeln) können Gesten unter anderem dazu verwendet werden, bestimmte Nuancen oder Stellungnahmen zur Äußerung zu vermitteln. Ihre Interaktion mit den Modalpartikeln wurde aber bislang nicht näher untersucht. Dieses Buch legt anhand eines Korpus von Fernseh- und Parlamentsmaterialien für sieben Modalpartikeln des Deutschen (denn, doch, eben, eigentlich, einfach, halt, ja) dar, mit welchen Gesten sie kombiniert werden und welche externen Faktoren dieses Kookkurrenzverhalten beeinflussen. Zwei dieser Kombinationsmuster werden im Fallstudienteil ausführlicher besprochen: die Kombination von einfach mit einem Kopfschütteln und die Kombination von ja mit der sogenannten intersubjektiven Zeigegeste. Dabei wird auch auf die Grammatikalisierung dieser Gesten eingegangen, sowie auf die Frage, inwiefern diese Kookkurrenzmuster als multimodale Konstruktionen im Sinne der Konstruktionsgrammatik zu betrachten sind. Das Buch deckt also ein breites Themenfeld ab und wirft ein neues Licht auf Fragen aus der Partikelforschung, der Gestenforschung, der Grammatikalisierungsforschung und der Konstruktionsgrammatik. 410 0$aEmpirische Linguistik ;$vBand 8. 606 $aModality (Linguistics) 608 $aElectronic books. 610 $aConstruction. 610 $aGerman. 610 $aGesture. 610 $aModal Particles. 615 0$aModality (Linguistics) 676 $a401.4 700 $aSchoonjans$b Steven$0937248 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a996309058203316 996 $aModalpartikeln als multimodale Konstruktionen$92111095 997 $aUNISA LEADER 00770nam0-22002531i-450 001 990004827090403321 005 20231018161520.0 035 $a(Aleph)000482709FED01 100 $a19990530g19689999km-y0itay50------ba 101 0 $aita 105 $ay-------001yy 200 1 $aPrimavera nera$fHenry Miller 210 $aMilano$cFeltrinelli$d1968 215 $a271 p.$d20 cm 225 1 $a<>narratori di Feltrinelli$v126 312 $aTit. orig.: Black Spring. - Trad. dall'inglese di Attilio Veraldi. - 700 1$aMiller,$bHenry$f<1891-1980>$0193042 801 0$aIT$bUNINA$gRICA$2UNIMARC 901 $aBK 912 $a990004827090403321 952 $a813.52 MILH 02 (1)$bFil. Mod. 13665$fFLFBC 959 $aFLFBC 996 $aPrimavera nera$9519273 997 $aUNINA LEADER 05345nam 2200685Ia 450 001 9911019196303321 005 20251116153005.0 010 $a9786612372230 010 $a9781282372238 010 $a1282372238 010 $a9783527621965 010 $a3527621962 010 $a9783527621972 010 $a3527621970 035 $a(CKB)1000000000441547 035 $a(EBL)481724 035 $a(SSID)ssj0000292340 035 $a(PQKBManifestationID)11228885 035 $a(PQKBTitleCode)TC0000292340 035 $a(PQKBWorkID)10269483 035 $a(PQKB)10010065 035 $a(MiAaPQ)EBC481724 035 $a(OCoLC)232611341 035 $a(Perlego)2756790 035 $a(EXLCZ)991000000000441547 100 $a20071029d2008 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aComputational modeling for homogeneous and enzymatic catalysis $ea knowledge-base for designing efficient catalysts /$fedited by Keiji Morokuma and Djamaladdin G. Musaev 210 $aWeinheim $cWiley-VCH ;$aChichester $cJohn Wiley [distributor]$d2008 215 $a1 online resource (400 p.) 300 $aDescription based upon print version of record. 311 08$a9783527318438 311 08$a3527318437 320 $aIncludes bibliographical references and index. 327 $aComputational Modeling for Homogeneous and Enzymatic Catalysis; Contents; Preface; List of Contributors; 1 Computational Insights into the Structural Properties and Catalytic Functions of Selenoprotein Glutathione Peroxidase (GPx); 1.1 Introduction; 1.2 Catalytic Functions; 1.2.1 Peroxidase Activity; 1.2.2 Reductase Activity; 1.3 Computational Details; 1.3.1 Computational Methods; 1.3.2 Computational Models; 1.4 Results and Discussion; 1.4.1 Refinement of the Active Site; 1.4.2 Catalytic Functions: Peroxidase Activity 327 $a1.4.3 Catalytic Functions: Effect of the Surrounding Protein on the Peroxidase Activity1.4.3.1 Hydrogen Peroxide Coordination; 1.4.3.2 Formation of Selenenic Acid [E-Se-OH]; 1.4.4 Catalytic Functions: Reductase Activity; 1.4.4.1 Peroxynitrite/Peroxynitrous Acid (ONOO ?/ONOOH) Coordination; 1.4.4.2 Oxidation Pathway; 1.4.4.3 Nitration Pathways; 1.5 Summary; References; 2 A Comparison of Tetrapyrrole Cofactors in Nature and their Tuning by Axial Ligands; 2.1 Introduction; 2.2 Methodology; 2.3 Comparison of the Intrinsic Chemical Properties of the Tetrapyrroles; 2.3.1 Introduction 327 $a2.3.2 Spin States2.3.3 Tetrapyrroles Prefer Their Native Ions; 2.3.4 Cavity Size and Flexibility of the Tetrapyrroles; 2.3.5 Cytochrome-like Electron Transfer; 2.3.6 Stability of a Metal-Carbon Bond; 2.3.7 Metallation Reaction; 2.4 Tuning of Tetrapyrrole Structure and Function by Axial Ligands; 2.4.1 Introduction; 2.4.2 Importance of the Lower Axial Ligand for B(12) Chemistry; 2.4.3 Lower Axial Ligand in Cofactor F430; 2.4.4 Importance of Axial Ligands for the Globins; 2.4.5 Role of Axial Ligands for the Cytochromes; 2.4.6 Role of the Axial Ligand in Heme Enzymes 327 $a2.4.7 Tuning the His Ligand by Hydrogen Bonds in Heme Proteins2.4.8 Axial Ligand in Chlorophylls; 2.5 Concluding Remarks; References; 3 Modeling of Mechanisms for Metalloenzymes where Protons and Electrons Enter or Leave; 3.1 Introduction; 3.2 Energy Diagrams; 3.2.1 Photosystem II; 3.2.2 Cytochrome c Oxidase; 3.2.3 Nitric Oxide Reduction; 3.2.4 NiFe-hydrogenase; 3.2.5 Molybdenum CO Dehydrogenase; 3.3 Conclusions; References; 4 Principles of Dinitrogen Hydrogenation: Computational Insights; 4.1 Introduction 327 $a4.2 Reaction Mechanism of the Coordinated Dinitrogen Molecule in Di-zirconocene-N(2) Complexes with a Hydrogen Molecule4.2.1 Mechanism of the Reaction (3); 4.2.2 Mechanisms of the Reactions (4) and (5); 4.3 Factors Controlling the N(2) Coordination Modes in the Di-zirconocene-N(2) Complexes; 4.4 Why the [(?(5)-C(5)Me(n)H(5-n))(2)Ti](2)(?(2),?(2),?(2)-N(2)) Complex Cannot Add a H(2) Molecule to the Side-on Coordinated N(2), while its Zr- and Hf-analogs Can 327 $a4.4.1 Relative Stability of the Lowest Singlet (S) and Triplet (T) Electronic States of the Complexes [(?(5)-C(5)Me(n)H(5-n))(2)M](2)(?(2),?(2),?(2)-N(2)), II_M (for M = Ti, Zr, and Hf, and n = 0 and 4) 330 $aHere, the world's most active and productive computational scientists from academia and industry present established, effective and powerful tools for understanding catalysts. With its broad scope -- nitrogen fixation, polymerization, C-H bond activation, oxidations, biocatalysis and much more -- this book represents an extensive knowledge base for designing efficient catalysts, allowing readers to improve the performance of their own catalysts. 517 3 $aKnowledge-base for designing efficient catalysts 606 $aCatalysis$xComputer simulation 606 $aCatalysts 615 0$aCatalysis$xComputer simulation. 615 0$aCatalysts. 676 $a660.2995 701 $aMorokuma$b K$g(Keiji),$f1934-2017.$01890793 701 $aMusaev$b Djamaladdin G$01840964 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9911019196303321 996 $aComputational modeling for homogeneous and enzymatic catalysis$94533129 997 $aUNINA LEADER 02529nam 22005294a 450 001 9910954580903321 005 20250609110853.0 010 $a9786610201716 010 $a0-306-47718-1 010 $a1-280-20171-1 035 $a(CKB)1000000000001640 035 $a(Au-PeEL)EBL3035615 035 $a(CaPaEBR)ebr10052596 035 $a(CaONFJC)MIL20171 035 $a(OCoLC)51892495 035 $a(PPN)237935627 035 $a(MiAaPQ)EBC3035615 035 $a(BIP)7973121 035 $a(EXLCZ)991000000000001640 100 $a20020918d2002 uy 0 101 0 $aeng 135 $aurcn||||||||| 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 00$aComputational modeling of homogeneous catalysis /$fedited by Feliu Maseras and Agusti Lledos 205 $a1st ed. 210 $aDordrecht ;$aBoston $cKluwer Academic Publishers$dc2002 215 $axii, 365 p. $cill 225 1 $aCatalysis by metal complexes ;$vv. 25 311 08$a1-4020-0933-X 320 $aIncludes bibliographical references and index. 327 $aIntro -- Contents. 330 $aComputational Modelling of Homogeneous Catalysis is an extensive collection of recent results on a wide array of catalytic processes. The chapters are, in most cases, authored by the researchers who have performed the calculations. The book illustrates the importance of computational modelling in homogeneous catalysis by providing up-to-date reviews of its application to a variety of reactions of industrial interest, including: -olefin polymerization; -hydrogenation; -alkene/alkyne isomerization; -hydroformylation; -hydroboration; hydrosylation; -dihydroxylation; -benzannulation; -epoxidation; -N-N triple bond activation. This book facilitates understanding by experimental chemists in the field on what has already been accomplished and what can be expected from calculations in the near future. 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