توضیحات
Molecular 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 chapters, written by an international group of experienced theoretically oriented chemists, are grouped into four parts: Theory and Concepts; Applications in Homogeneous Catalysis; Applications in Pharmaceutical and Biological Chemistry; and Applications in Main Group, Organic and Organometallic Chemistry. The various chapters include concept papers, tutorials, and research reports.Content:
Chapter 1 Accurate Dispersion?Corrected Density Functionals for General Chemistry Applications (pages 116): Lars Goerigk and Stefan Grimme
Chapter 2 Free?Energy Surfaces and Chemical Reaction Mechanisms and Kinetics (pages 1728): Jeremy N. Harvey
Chapter 3 The Art of Choosing the Right Quantum Chemical Excited?State Method for Large Molecular Systems (pages 2947): Philipp H. P Harbach and Andreas Dreuw
Chapter 4 Assigning and Understanding NMR Shifts of Paramagnetic Metal Complexes (pages 4963): Markus Enders
Chapter 5 Tracing Ultrafast Electron Dynamics by Modern Propagator Approaches (pages 6575): Markus Pernpointner, Alexander I. Kuleff and Lorenz S. Cederbaum
Chapter 6 Natural Bond Orbitals and Lewis?Like Structures of Copper Blue Proteins (pages 7789): Clark R. Landis and Frank Weinhold
Chapter 7 Predictive Modeling of Molecular Properties: Can We Go beyond Interpretation? (pages 91106): Timothy Clark
Chapter 8 Interpretation and Prediction of Properties of Transition Metal Coordination Compounds (pages 107121): Prof. Dr. Peter Comba
Chapter 9 How to Realize the Full Potential of DFT: Build a Force Field out of It (pages 123136): Robert James Deeth
Chapter 10 Density Functional Theory for Transition Metal Chemistry: The Case of a Water?Splitting Ruthenium Cluster (pages 137163): Maren Podewitz, Thomas Weymuth and Markus Reiher
Chapter 11 Rational and Efficient Development of a New Class of Highly Active Ring?Opening Metathesis Polymerization Catalysts (pages 165190): Martin August Otfried Volland, Thomas Schnetz and Peter Hofmann
Chapter 12 Effects of Substituents on the Regioselectivity of Palladium?Catalyzed Allylic Substitutions: A DFT Study (pages 191206): Jevgenij A. Raskatov and Guenter Helmchen
Chapter 13 Dicopper Catalysts for the Azide Alkyne Cycloaddition: A Mechanistic DFT Study (pages 207214): Bernd F. Straub, Michael Bessel and Regina Berg
Chapter 14 From Dynamics to Kinetics: Investigation of Interconverting Stereoisomers and Catalyzed Reactions (pages 215226): Oliver Trapp
Chapter 15 Mechanistic Dichotomies in CouplingIsomerizationClaisen Pericyclic Domino Reactions in Experiment and Theory (pages 227240): Thomas J. J Muller, Daniel M. D’souza and Bernhard Mayer
Chapter 16 Computational Design of New Protein Catalysts (pages 241266): Gert Kiss, Scott A. Johnson, Geoffrey Nosrati, Nihan Celebi?Olcum, Seonah Kim, Robert Paton and Kendal N. Houk
Chapter 17 Computer? Assisted Drug Design (pages 267279): Hans?Dieter Holtje
Chapter 18 Statics of Biomacromolecules (pages 281299): Prakash C. Rathi, Christopher Pfleger, Simone Fulle, Doris L. Klein and Holger Gohlke
Chapter 19 Strained Molecules: Insights from Force Distribution Analysis (pages 301310): Frauke Grater
Chapter 20 Mercury Detoxification by Bacteria: Simulations of Transcription Activation and Mercury?Carbon Bond Cleavage (pages 311324): Hao?Bo Guo, Jerry M. Parks, Alexander Johs and Jeremy C. Smith
Chapter 21 Elucidation of the Conformational Freedom of Ferrocene Amino Acid (Bio)Conjugates: A Complementary Theoretical and Experimental Approach (pages 325346): Katja Heinze, Kristina Huttinger and Daniel Siebler
Chapter 22 Theoretical Investigation of the 13C NMR Chemical ShiftNCN Angle Correlation in N?Heterocyclic Carbenes (pages 347363): Michael Nonnenmacher and Doris Kunz
Chapter 23 Structures of Azole?Containing Macrocyclic Peptides (pages 365396): Aron Pinter and Gebhard Haberhauer
Chapter 24 Modeling of Complex Polyketides: Stereochemical Determination by a Combination of Computational and NMR Methods (pages 397411): Dirk Menche and Sandra Dreisigacker
Chapter 25 Quantifying Building Principles of Borane Clusters (pages 413423): Matthias Hofmann
Chapter 26 Hydrogenation and Dehydrogenation of Dinuclear Boron? and Gallium Hydrides: Quantum Chemical Calculations and Experiments (pages 425453): Hans?Jorg Himmel
Chapter 27 Cages and Clusters of Indium: Spherical Aromaticity? (pages 455468): Gerald Linti, Martina Buhler, Kirill Monakhov and Thomas Zessin
Chapter 28 Lipophilic Anions (pages 469472): Bernd F. Straub and Michael Wrede
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