LEADER 00959nas 2200349 c 450 001 9910137874303321 005 20171201185027.0 011 $a2053-1079 035 $a(CKB)3270000000000506 035 $a(DE-101)1084658119 035 $a(DE-599)ZDB2848298-0 035 $a(EXLCZ)993270000000000506 100 $a20160301a20139999 |y | 101 0 $aeng 135 $aur||||||||||| 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 00$a˜Theœ e-journal of East and Central Asian religions 210 31$aEdinburgh$cUniversity of Edinburgh Journal Hosting Service$d2013- 215 $aOnline-Ressource 517 3 $aeJECAR 608 $aZeitschrift$2gnd-content 676 $a200 676 $a290 801 0$b0294 801 1$bDE-101 801 2$b9999 906 $aJOURNAL 912 $a9910137874303321 996 $aE-journal of East and Central Asian religions$92057368 997 $aUNINA LEADER 05469nam 2200721Ia 450 001 9910138049003321 005 20230725045411.0 010 $a3-527-63641-2 010 $a1-283-86977-2 010 $a3-527-63642-0 010 $a3-527-63640-4 035 $a(CKB)3280000000000281 035 $a(EBL)822720 035 $a(OCoLC)797919284 035 $a(SSID)ssj0000627834 035 $a(PQKBManifestationID)11368949 035 $a(PQKBTitleCode)TC0000627834 035 $a(PQKBWorkID)10701461 035 $a(PQKB)11481573 035 $a(OCoLC)773106765 035 $a(MiAaPQ)EBC822720 035 $a(Au-PeEL)EBL822720 035 $a(CaPaEBR)ebr10631303 035 $a(CaONFJC)MIL418227 035 $a(EXLCZ)993280000000000281 100 $a20111003d2011 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aModeling of molecular properties$b[electronic resource] /$fedited by Peter Comba 205 $a2nd ed. 210 $aWeinheim $cWiley-VCH$dc2011 215 $a1 online resource (513 p.) 300 $aDescription based upon print version of record. 311 $a3-527-33021-6 320 $aIncludes bibliographical references and index. 327 $aModeling of Molecular Properties; Contents; Preface; List of Contributors; Part One: Theory and Concepts; 1 Accurate Dispersion-Corrected Density Functionals for General Chemistry Applications; 1.1 Introduction; 1.2 Theoretical Background; 1.2.1 Double-Hybrid Density Functionals; 1.2.2 London-Dispersion-Corrected DFT; 1.3 Examples; 1.3.1 GMTKN30; 1.3.2 A Mechanistic Study with B2PLYP-D; 1.3.3 Double-Hybrids for Excited States; 1.4 Summary and Conclusions; References; 2 Free-Energy Surfaces and Chemical Reaction Mechanisms and Kinetics; 2.1 Introduction; 2.2 Elementary Reactions 327 $a2.3 Two Consecutive Steps2.4 Multiple Consecutive Steps; 2.5 Competing Reactions; 2.6 Catalysis; 2.7 Conclusions; References; 3 The Art of Choosing the Right Quantum Chemical Excited-State Method for Large Molecular Systems; 3.1 Introduction; 3.2 Existing Excited-State Methods for Medium-Sized and Large Molecules; 3.2.1 Wavefunction-Based ab initio Methods; 3.2.2 Density-Based Methods; 3.3 Analysis of Electronic Transitions; 3.4 Calculation of Static Absorption and Fluorescence Spectra; 3.5 Dark States; 3.5.1 Excited Electronic States with Large Double Excitation Character 327 $a3.5.2 Charge-Transfer Excited States3.6 Summary and Conclusions; References; 4 Assigning and Understanding NMR Shifts of Paramagnetic Metal Complexes; 4.1 The Aim and Scope of the Chapter; 4.2 Basic Theory of Paramagnetic NMR; 4.2.1 The Origin of the Hyper.ne Shift; 4.2.1.1 The Contact Shift; 4.2.1.2 The Pseudocontact Shift; 4.2.2 Relaxation and Line Widths; 4.2.2.1 Electronic Relaxation; 4.2.2.2 Dipolar Relaxation; 4.2.2.3 Contact Relaxation; 4.2.2.4 Curie Relaxation; 4.2.3 Advice for Recording Paramagnetic NMR Spectra; 4.3 Signal Assignments; 4.3.1 Comparison of Similar Compounds 327 $a4.3.2 Separation of Contact and Pseudocontact Shift4.3.3 Estimating the Dipolar Contributions; 4.3.4 DFT-Calculation of Spin-Densities; 4.4 Case Studies; 4.4.1 Organochromium Complexes; 4.4.2 Nickel Complexes; References; 5 Tracing Ultrafast Electron Dynamics by Modern Propagator Approaches; 5.1 Charge Migration Processes; 5.1.1 Theoretical Considerations of Charge Migration; 5.2 Interatomic Coulombic Decay in Noble Gas Clusters; 5.2.1 Theoretical Considerations of ICD; References; 6 Natural Bond Orbitals and Lewis-Like Structures of Copper Blue Proteins 327 $a6.1 Introduction: Localized Bonding Concepts in Copper Chemistry6.2 Localized Bonds and Molecular Geometries in Polyatomic Cu Complexes; 6.3 Copper Blue Proteins and Localized Bonds; 6.4 Summary; References; 7 Predictive Modeling of Molecular Properties: Can We Go Beyond Interpretation?; 7.1 Introduction; 7.2 Models and Modeling; 7.3 Parameterized Classical and Quantum Mechanical Theories; 7.4 Predictive Energies and Structures; 7.5 Other Gas-Phase Properties; 7.6 Solvent Effects: The Major Problem; 7.7 Reaction Selectivity; 7.8 Biological and Pharmaceutical Modeling; 7.8.1 SAR Modeling 327 $a7.8.2 Force Fields, Docking, and Scoring 330 $aMolecular modeling encompasses applied theoretical approaches and computational techniques to model structures and properties of molecular compounds and materials in order to predict and / or interpret their properties. The modeling covered in this book ranges from methods for small chemical to large biological molecules and materials. With its comprehensive coverage of important research fields in molecular and materials science, this is a must-have for all organic, inorganic and biochemists as well as materials scientists interested in applied theoretical and computational chemistry. The 28 606 $aBiochemistry 606 $aChemistry, Inorganic 606 $aChemistry, Organic 606 $aMolecules$xModels 615 0$aBiochemistry. 615 0$aChemistry, Inorganic. 615 0$aChemistry, Organic. 615 0$aMolecules$xModels. 676 $a541.220113 676 $a620.11299 701 $aComba$b Peter$0621773 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910138049003321 996 $aModeling of molecular properties$92232226 997 $aUNINA LEADER 03471nam 22006015 450 001 9910426054303321 005 20251113185506.0 010 $a3-030-61981-8 024 7 $a10.1007/978-3-030-61981-7 035 $a(CKB)4100000011610048 035 $a(MiAaPQ)EBC6404812 035 $a(DE-He213)978-3-030-61981-7 035 $a(PPN)252510674 035 $a(EXLCZ)994100000011610048 100 $a20201121d2020 u| 0 101 0 $aeng 135 $aurnn|008mamaa 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 10$aAdvances in Animal Health, Medicine and Production $eA Research Portrait of the Centre for Interdisciplinary Research in Animal Health (CIISA), University of Lisbon, Portugal /$fedited by Antonio Freitas Duarte, Luís Lopes da Costa 205 $a1st ed. 2020. 210 1$aCham :$cSpringer International Publishing :$cImprint: Springer,$d2020. 215 $a1 online resource (X, 575 p. 105 illus., 70 illus. in color.) 311 08$a3-030-61980-X 327 $aPreface -- A history of CIISA -- Pain management for ruminants during common farm husbandry procedures -- Ruminants? welfare assessment -- Genetics of carcass and meat quality traits in Iberian pigs -- Genetics of carcass and meat quality traits in Iberian pigs -- Enetic diversity and structure of Iberoamerican livestock breeds -- The fine structure of the cellulosome defines the intricacies of carbohydrate deconstruction in the gut of mammals . 330 $aThis book brings together in a review manner a comprehensive summary of high-quality research contributions from the different research teams and their collaborators, to celebrate the 25th anniversary of the Centre for Interdisciplinary Research in Animal Health (CIISA). The topics span from animal behaviour and welfare to biotechnology and clinical veterinary medicine. Thus, the book is of interest for researchers and students working in the diverse fields of veterinary medicine and animal science. CIISA, the research centre of the Faculty of Veterinary Medicine of the University of Lisbon, commemorated its 25th-year jubilee in 2018. Throughout its history, it has been consolidating as the top-ranking Portuguese Animal and Veterinary Sciences research unit. More recently, CIISA has taken a leading role in the coordination of national and international research networks and consortiums. This conveyed a highly interdisciplinary nature to CIISA?s research, encompassing animal, veterinary and biomedical sciences. This multi- and interdisciplinary nature is reflected on the broad scientific background of the team. 606 $aMedical microbiology 606 $aVeterinary medicine 606 $aPhysiology 606 $aDiseases 606 $aMedical Microbiology 606 $aVeterinary Science 606 $aAnimal Physiology 606 $aDiseases 615 0$aMedical microbiology. 615 0$aVeterinary medicine. 615 0$aPhysiology. 615 0$aDiseases. 615 14$aMedical Microbiology. 615 24$aVeterinary Science. 615 24$aAnimal Physiology. 615 24$aDiseases. 676 $a636.089 702 $aLopes da Costa$b Lui?s 702 $aDuarte$b Antonio Freitas 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910426054303321 996 $aAdvances in animal health, medicine and production$92139501 997 $aUNINA