TAILIEUCHUNG - Calculation of NMR and EPR Parameters Theory and Applications

It is difficult to overemphasize the importance of magnetic resonance techniques in chemistry. Experimental spectra can usually be successfully interpreted empirically, but more difficult cases require a prediction based on the electronic structure. In the last 25 years the calculation of magnetic resonance parameters from first principles has become a powerful research tool that can significantly enhance the utility of magnetic resonance techniques when empirical interpretations are insufficient. This can be crucial even for NMR spectra of organic molecules, where the interpretations are the simplest and where empirical material has been collected for half a century | Martin Kaupp Michael Buhl Vladimir G. Malkin Calculation of NMR and EPR Parameters Calculation ofNMR and EPR Parameters. Theory and Applications. Edited by Martin Kaupp Michael Buhl Vladimir G. Malkin Copyright 2004 WILEY-VCH Verlag GmbH Co. KGaA Weinheim IsBN 3-527-30779-6 Further Titles of Interest J. Gasteiger Ed. Handbook of Chemoinformatics From Data to Knowledge 4 Volumes 2003 ISBN 3-527-30680-3 Ch. Schorn NMR Spectroscopy Data Acquisition 2nd Edition 2004 ISBN 3-527-31070-3 F. Gerson W. Huber Electron Spin Resonance Spectroscopy of Organic Radicals 2003 ISBN 3-527-30275-1 O. Zerbe Ed. BioNMR in Drug Research 2003 ISBN 3-527-30465-7 P. Carloni F. Alber Eds. Quantum Medicinal Chemistry 2003 ISBN 3-527-30456-8 D. M. Grant R. K. Harris Eds. Encyclopedia of Nuclear Magnetic Resonance 9 Volumes 2002 ISBN 0-470-84784-0 Martin Kaupp Michael Buhl Vladimir G. Malkin Calculation of NMR and EPR Parameters Theory and Applications WILEY-VCH WILEY-VCH Verlag GmbH Co. .

• Tiếng Anh thương mại
• Chemical Calculation
• NMR parameters
• Historical Aspects
• HF and DFT Methods
• NMR Chemical Shifts
• Methodological Aspects EPR Parameter Calculations
• EPR Parameters
• Journal of Chemistry
• Protic ionic liquid
• Quantum chemical calculation
• Cone and plate viscometer
• Ionic liquids (ILs)
• wide electrochemical window
• Mesoporous materials
• 31P NMR chemical shift
• Density functional theory calculation
• Phosphorus species in zeolites
• Hydrothermal structure
• Inverse Matrix Calculation
• Database Development
• Cluster Based Method
• Evaluation
• Trucks Weighing
• Control Stations
• Dye sensitized solar cells
• Azo dyes
• Short circuit current
• Nanoporous titanium dioxide
• Human Experience
• Iodine Isotopes
• Blocking Agents
• Against Irradiation
• Chemical Form
• Method of Calculation
• TRIES N2 mixtures
• Electron transport coefficient
• Boltzmann equation
• Plasma processing
• Plasma enhanced chemical vapor deposition