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