E-Book
E-Book, Englisch, 616 Seiten, E-Book
Reihe: EIC Books
E-Book, Englisch, 616 Seiten, E-Book
Reihe: EIC Books
ISBN: 978-1-118-61723-6
Verlag: John Wiley & Sons
Format: PDF
Kopierschutz: Adobe DRM (»Systemvoraussetzungen)
Over the past several decades there have been major advances in ourability to computationally evaluate the electronic structure ofinorganic molecules, particularly transition metal systems. Thisadvancement is due to the Moore's Law increase in computingpower as well as the impact of density functional theory (DFT) andits implementation in commercial and freeware programs for quantumchemical calculations. Improved pure and hybrid density functionalsare allowing DFT calculations with accuracy comparable tohigh-level Hartree-Fock treatments, and the results of thesecalculations can now be evaluated by experiment.
When calculations are correlated to, and supported by,experimental data they can provide fundamental insight intoelectronic structure and its contributions to physical propertiesand chemical reactivity. This interplay continues to expand andcontributes to both improved value of experimental results andimproved accuracy of computational predictions.
The purpose of this EIC Book is to provide state-of-the-artpresentations of quantum mechanical and related methods and theirapplications, written by many of the leaders in the field. Part 1of this volume focuses on methods, their background andimplementation, and their use in describing bonding properties,energies, transition states and spectroscopic features. Part 2focuses on applications in bioinorganic chemistry and Part 3discusses inorganic chemistry, where electronic structurecalculations have already had a major impact. This addition to theEIC Book series is of significant value to both experimentalistsand theoreticians, and we anticipate that it will stimulate bothfurther development of the methodology and its applications in themany interdisciplinary fields that comprise modern inorganic andbioinorganic chemistry.
This volume is also available as part of Encyclopedia ofInorganic Chemistry, 5 Volume Set.
This set combines all volumes published as EIC Books from 2007to 2010, representing areas of key developments in the field ofinorganic chemistry published in the Encyclopedia of InorganicChemistry. Findout more.
Solomon / Scott / King
Computational Inorganic and Bioinorganic Chemistry jetzt bestellen!
When calculations are correlated to, and supported by,experimental data they can provide fundamental insight intoelectronic structure and its contributions to physical propertiesand chemical reactivity. This interplay continues to expand andcontributes to both improved value of experimental results andimproved accuracy of computational predictions.
The purpose of this EIC Book is to provide state-of-the-artpresentations of quantum mechanical and related methods and theirapplications, written by many of the leaders in the field. Part 1of this volume focuses on methods, their background andimplementation, and their use in describing bonding properties,energies, transition states and spectroscopic features. Part 2focuses on applications in bioinorganic chemistry and Part 3discusses inorganic chemistry, where electronic structurecalculations have already had a major impact. This addition to theEIC Book series is of significant value to both experimentalistsand theoreticians, and we anticipate that it will stimulate bothfurther development of the methodology and its applications in themany interdisciplinary fields that comprise modern inorganic andbioinorganic chemistry.
This volume is also available as part of Encyclopedia ofInorganic Chemistry, 5 Volume Set.
This set combines all volumes published as EIC Books from 2007to 2010, representing areas of key developments in the field ofinorganic chemistry published in the Encyclopedia of InorganicChemistry. Findout more.
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