Computational Inorganic and Bioinorganic Chemistry

Herausgeber: Solomon, Edward I; King, R Bruce; Scott, Robert A

• Gebundenes Buch

Produktbeschreibung

A much-needed integration of inorganic chemistry with computational strategies and methods, this resource focuses on applications for inorganic and bioinorganic systems. The coverage helps to understand the spectroscopy and function of enzymes and related compounds, and provides a snapshot of the state-of-the-art in application of computational techniques to (bio)inorganic systems. Expert authors in the area provide practical descriptions of the methods employed and describe case studies in a number of areas of current research in which these methods have made an essential contribution.

Produktdetails

• Verlag: John Wiley & Sons / Wiley
• Seitenzahl: 616
• Erscheinungstermin: 1. November 2009
• Englisch
• Abmessung: 284mm x 213mm x 36mm
• Gewicht: 2155g
• ISBN-13: 9780470699973
• ISBN-10: 0470699973
• Artikelnr.: 27551620

Inhaltsangabe

List of Contributors. Series Preface. Volume Preface. Part 1: Methods.
Calculation of Bonding Properties (Gernot Frenking and Moritz von
Hopffgarden). Determining Transition States in Bioinorganic Reactions
(Marcus Lundberg and Keiji Morokuma). Quantum Mechanical/Molecular
Mechanical (QM/MM) Methods and Applications in Bioinorganic Chemistry (Ulf
Ryde). Ab initio and Semiempirical Methods (Serge I. Gorelsky).
Spectroscopic Properties of Proten-Bound Cofactors: Calculation by Combined
Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches (Mahesh
Sundararajan, Christoph Riplinger, Maylis Orio, Frank Wennmohs and Frank
Neese). Spectroscopic Properties Obtained from Time-Dependent Density
Functional Theory (TD-DFT) (Jochen Autschbach). Nuclear Magnetic Resonance
(NMR) Parameters of Transition Metal Complexes: Methods and Applications
(Martin Kaupp and Michael Bühl). Calculation of Reduction Potential and
pKa. Quantum-Chemistry-Centered Normal Coordinate Analysis (QCC-NCA):
Application of NCA for the Simulation of the Vibrational Spectra of Large
Molecules (Nicolai Lehnert). Molecular Mechanics in Bioinorganic Chemistry
(Robert J. Deeth). Multiconfigurational Quantum Mechanics (QM) for Heavy
Element Compounds (Björn O. Roos). Approximate Density Functionals: Which
Should I Choose? (Dmitrij Rappoport, Nathan R. M. Crawford, Filipp Furche
and Kieron Burke). Spin Contamination in Inorganic Chemistry Calculations
(Jason L. Sonnerberg, H. Bernhard Schlegel and Hrant P. Hratchian).
Gaussian Basis Sets for Quantum Mechanical (QM) Calculations (Kirk A.
Peterson). Part 2: Case Studies - Bioinorganic. Modeling Metalloenzymes
with Density Functional and Mixed Quantum Mechanical/Molecular Mechanical
(QM/MM) Calculations: Progress and Challenges (Richard A. Friesner). Broken
Symmetry States of Iron-Sulfur Clusters (Louis Noodleman and David A.
Case). Water Oxidation by the Manganese Cluster in Photosynthesis (Per E.
M. Siegbahn). Nature of the Catecholate-Fe(III) Bond: High Affinity Binding
and Substrate Activation in Bioinorganic Chemistry (Edward I. Solomon,
Monita Y. M. Pau and Rosalie K. Hocking). Computational Studies: B12
Cofactors and Their Interaction with Enzyme Active Sites (Thomas C.
Brunold). Reaction Coordinate of Pyranopterin Molybdenum Enzymes (Martin L.
Kirk, Sushilla Knottenbelt and Abebe Habtegabre). Electronic Structure
Calculations: Dinitrogen Reduction in Nitrogenase and Synthetic Model
Systems (Felix Tuczek). Hydrogenases: Theoretical Investigations Towards
Bioinspired H2 Production and Activation (Maurizio Bruschi, Giuseppe
Zampella, Claudio Grego, Luca Bertini, Piercarlo Fantucci and Luca De
Gioia). Computational Studies: Cisplatin (Yogita Mantri and Mu-Hyun Baik).
Computational Methods: Modeling of Reactivity in Zn-Containing Enzymes (Jon
I. Mujika, Adrian J. Mulholland and Jeremy N. Harvey). Combined Density
Functional Theory (DFT) and Electrostatics Study of the Proton Pumping
Mechanism in Cytochrome c Oxidase (Jason Quenneville, Dragan M. Popovic and
Alexei A. Stuchebrukhov). Computational Studies: Proton/Water Coupling to
Metal in Biological Reaction Mechanisms (Y. Bu and R. I. Cukier).
Computational Studies: Chemical Evolution of Metal Sites (Kasper P.
Jensen). Part 3: Case Studies - Inorganic. Electronic Structure
Calculations: Transition Metal-NO Complexes (Abhik Ghosh, Jeanet Conradie
and Kathrin H. Hopmann). Structural Origins of Noninnocent Coordination
Chemistry (Robert K. Szilagyi). Electronic Structure of Metal-Metal Bonds
(John E. McGrady). Computational Methods: Transition Metal Clusters (Régis
Gautier, Jean-François Halet and Jean-Yves Saillard). Computational
Methods: Heteropolyoxoanions (Josep M. Poblet and Xavier López). Electronic
Structure Calculations: Metal Carbonyls (Chantal Daniel). Potential Energy
Surfaces for Metal-Assisted Chemical Reactions (Tiziana Marino, Maria del
Carmen Michelini, Nino Russo, Emilia Sicilia and Marirosa Toscano).
Computational Methods: Lanthanides and Actinides (M. Dolg and X. Cao).
Spin-Orbit Coupling: Effects in Heavy Element Chemistry (Nikolas
Kaltsoyannis). Noble Gas Compounds: Reliable Computational Methods (David
A. Dixon). Computational Studies: Boranes (Oottikkal Shameema and
Eluvathingal D. Jemmis). Multiple Aromaticity, Multiple Antiaromaticity,
and Conflicting Aromaticity in Inorganic Systems (Dmitry Yu. Zubarev and
Aledander I. Boldyrev). Theoretical Aspects of Main Group Multiple Bonded
Systems (Ioan Silaghi-Dumitrescu, Petronela Petrar, Gabriela Nemes and R.
Bruce King). Index.