Počet záznamů: 1  

Computational inorganic and bioinorganic chemistry

  1. Údaje o názvuComputational inorganic and bioinorganic chemistry / editors, Edward I. Solomon, Robert A. Scott, R. Bruce King
    NakladatelChichester ; Hoboken, N.J. : Wiley, [2009]
    Fyz.popis1 online zdroj (xv, 594 stran) : ilustrace (některé barevně)
    ISBN9781118617236 (online ; pdf)
    EdiceEIC books
    Poznámky o skryté bibliografii a rejstřícíchObsahuje bibliografické odkatzy a rejstřík
    Poznámky k dostupnostiPřístup pouze pro oprávněné uživatele
    PoznámkyZpůsob přístupu: World Wide Web
    DefektyeBooks on EBSCOhost
    Dal.odpovědnost Solomon, Edward I., 1946- (editor)
    Scott, Robert A., 1953- (editor)
    King, R. Bruce, 1938- (editor)
    Elektronická verze k Computational inorganic and bioinorganic chemistry
    Předmět.hesla kvantová biochemie quantum biochemistry * kvantová chemie quantum chemistry * bioanorganická chemie bioinorganic chemistry * zpracování dat data processing
    Forma, žánr elektronické knihy electronic books
    Konspekt577 - Biochemie. Molekulární biologie. Biofyzika
    MDT 577.33 , 544.18 , 004.62 , 519.254 , 577.118 , (0.034.2:08)
    Země vyd.Anglie
    Jazyk dok.angličtina
    Druh dok.Elektronické zdroje

    "Over the past several decades there have been major advances in our ability to evaluate computationally the electronic structure of inorganic molecules, particularly transition metal systems. This advancement is due to the Moore's Law increase in computing power as well as the impact of density functional theory (DFT) and its implementation in commercial and freeware programs for quantum chemical calculations. Improved pure and hybrid density functionals are allowing DFT calculations with accuracy comparable to high-level Hartree-Fock treatments, and the results of these calculations can now be evaluated based on experiment. When calculations are correlated to and supported by experimental data they can provide fundamental insight into electronic structure and its contributions to physical properties and chemical reactivity. This interplay continues to expand and contributes to both improved value of experimental results and improved accuracy of computational predictions. The purpose of this EIC Book is to provide state-of-the-art presentations of quantum mechanical and related methods and their applications by many of the leaders in the field. Part One of this volume focuses on methods, their background and implementation, and their use in describing bonding properties, energies, transition states and spectroscopic features. Part Two focuses on applications in bioinorganic chemistry and Part Three discusses inorganic chemistry, where electronic structure calculations have already had a major impact. This addition to the EIC Book series is of significant value to both experimentalists and theoreticians, and we anticipate that it will stimulate both further development of the methodology and its applications in the many interdisciplinary fields that comprise modern inorganic and bioinorganic chemistry. Have the content of this Volume and the complete content of the Encyclopedia of Inorganic Chemistry at your fingertips! Visit: www.mrw.interscience.wiley.com/EIC/"--Provided by publisher.