Modeling of Molecular Properties.

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 larg...

Full description

Saved in:
Bibliographic Details
Main Author: Comba, Peter
Format: eBook
Language:English
Published: Weinheim : John Wiley & Sons, 2011.
Edition:2nd ed.
Subjects:
Online Access:Click for online access

MARC

LEADER 00000cam a2200000Mu 4500
001 ocn797919284
003 OCoLC
005 20240402213017.0
006 m o d
007 cr |n|||||||||
008 120907s2011 gw o 000 0 eng d
040 |a EBLCP  |b eng  |e pn  |c EBLCP  |d OCLCQ  |d DEBSZ  |d OCLCQ  |d ZCU  |d MERUC  |d AU@  |d OCLCO  |d OCLCF  |d OCLCQ  |d OCLCO  |d DKC  |d OCLCQ  |d OCLCO  |d OCLCQ  |d OCLCO  |d OCLCL 
020 |a 9783527636426 
020 |a 3527636420 
035 |a (OCoLC)797919284 
050 4 |a QD480 .M64 2011 
049 |a HCDD 
100 1 |a Comba, Peter. 
245 1 0 |a Modeling of Molecular Properties. 
250 |a 2nd ed. 
260 |a Weinheim :  |b John Wiley & Sons,  |c 2011. 
300 |a 1 online resource (994 pages) 
336 |a text  |b txt  |2 rdacontent 
337 |a computer  |b c  |2 rdamedia 
338 |a online resource  |b cr  |2 rdacarrier 
588 0 |a Print version record. 
505 0 |a Cover; Related Titles; Title Page; Copyright; Preface; List of Contributors; Part One: Theory and Concepts; Chapter 1: Accurate Dispersion-Corrected Density Functionals for General Chemistry Applications; 1.1 Introduction; 1.2 Theoretical Background; 1.3 Examples; 1.4 Summary and Conclusions; Acknowledgments; References; Chapter 2: Free-Energy Surfaces and Chemical Reaction Mechanisms and Kinetics; 2.1 Introduction; 2.2 Elementary Reactions; 2.3 Two Consecutive Steps; 2.4 Multiple Consecutive Steps; 2.5 Competing Reactions; 2.6 Catalysis; 2.7 Conclusions; References. 
505 8 |a Chapter 3: The Art of Choosing the Right Quantum Chemical Excited-State Method for Large Molecular Systems3.1 Introduction; 3.2 Existing Excited-State Methods for Medium-Sized and Large Molecules; 3.3 Analysis of Electronic Transitions; 3.4 Calculation of Static Absorption and Fluorescence Spectra; 3.5 Dark States; 3.6 Summary and Conclusions; References; Chapter 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; 4.3 Signal Assignments; 4.4 Case Studies; References. 
505 8 |a Chapter 5: Tracing Ultrafast Electron Dynamics by Modern Propagator Approaches5.1 Charge Migration Processes; 5.2 Interatomic Coulombic Decay in Noble Gas Clusters; References; Chapter 6: Natural Bond Orbitals and Lewis-Like Structures of Copper Blue Proteins; 6.1 Introduction: Localized Bonding Concepts in Copper Chemistry; 6.2 Localized Bonds and Molecular Geometries in Polyatomic Cu Complexes; 6.3 Copper Blue Proteins and Localized Bonds; 6.4 Summary; References; Chapter 7: Predictive Modeling of Molecular Properties: Can We Go Beyond Interpretation?; 7.1 Introduction. 
505 8 |a 7.2 Models and Modeling7.3 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; 7.9 Conclusions; Acknowledgments; References; Chapter 8: Interpretation and Prediction of Properties of Transition Metal Coordination Compounds; 8.1 Introduction; 8.2 Molecular Structure Optimization; 8.3 Correlation of Molecular Structures and Properties; 8.4 Computation of Molecular Properties. 
505 8 |a 8.5 A Case Study: Electronic and Magnetic Properties of Cyano-Bridged Homodinuclear Copper(II) Complexes8.6 Conclusions; Acknowledgments; References; Chapter 9: How to Realize the Full Potential of DFT: Build a Force Field Out of It; 9.1 Introduction; 9.2 Spin-Crossover in Fe(II) Complexes; 9.3 Ligand Field Molecular Mechanics; 9.4 Molecular Discovery for New SCO Complexes; 9.5 Dynamic Behavior of SCO Complexes; 9.6 Light-Induced Excited Spin-State Trapping; 9.7 Summary and Future Prospects; References; Part two: Applications in Homogeneous Catalysis. 
500 |a Chapter 10: Density Functional Theory for Transition Metal Chemistry: The Case of a Water-Splitting Ruthenium Cluster. 
520 |a 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. 
650 0 |a Molecules  |x Models. 
650 0 |a Biochemistry. 
650 0 |a Chemistry, Organic. 
650 0 |a Chemistry, Inorganic. 
650 7 |a biochemistry.  |2 aat 
650 7 |a organic chemistry.  |2 aat 
650 7 |a inorganic chemistry.  |2 aat 
650 7 |a Biochemistry  |2 fast 
650 7 |a Chemistry, Inorganic  |2 fast 
650 7 |a Chemistry, Organic  |2 fast 
650 7 |a Molecules  |x Models  |2 fast 
758 |i has work:  |a Modeling of molecular properties (Text)  |1 https://id.oclc.org/worldcat/entity/E39PCGct4gpVQ9Jkdb649BPxXd  |4 https://id.oclc.org/worldcat/ontology/hasWork 
776 0 8 |i Print version:  |a Comba, Peter.  |t Modeling of Molecular Properties.  |d Weinheim : John Wiley & Sons, ©2011  |z 9783527330218 
856 4 0 |u https://ebookcentral.proquest.com/lib/holycrosscollege-ebooks/detail.action?docID=822720  |y Click for online access 
903 |a EBC-AC 
994 |a 92  |b HCD