SULJE VALIKKO

avaa valikko

Charles T Collett | Akateeminen Kirjakauppa

HANDBOOK OF COMPUTATIONAL CHEMISTRY RESEARCH

Handbook of Computational Chemistry Research
Charles T Collett; Christopher D Robson
Nova Science Publishers Inc (2009)
Kovakantinen kirja
276,30
Tuotetta lisätty
ostoskoriin kpl
Siirry koriin
Handbook of Computational Chemistry Research
276,30 €
Nova Science Publishers Inc
Sivumäärä: 507 sivua
Asu: Kovakantinen kirja
Julkaisuvuosi: 2009, 04.01.2009 (lisätietoa)
Kieli: Englanti
This book presents ways in which computers can be used to solve chemical problems. One approach develops synoptic algebraic scaling laws to use in place of the case-by-case numerical integrations prescribed by traditional quantum chemistry. The ONIUM hybrid method combines a quantum mechanical method with the molecular mechanical method. One study includes placing functional constraints and testing the performance of the resulting constrained functionals for several chemical properties. A review of the known approximations for the temperature integral is included. Some of the other areas of research discussed include protein coarse-grain models, a specific application of spherical harmonics, use of the FERMO concept to better explain reactions that are HOMO driven, wavelet based approaches and high resolution methods with successful application to a fixed-bed adsorption column model. There is a discussion of stability and thermodynamics, as well as kinetic properties of heterophosphetes and phosphole oxides. A model is proposed that applies methods and concepts in mathematical morphology paradigms to solve the problem of offset curves as well as a description of the solvent effects through the in silico procedures by the use of continuum and discrete models. A simulation method attempts to relate the microscopic details of a system to macroscopic properties of experimental interest. Techniques to retain the use of simple potential functions are also discussed, but with the possibility of allowing them to readjust their properties to fit the potential energy curves of the more complex functions. The Chapman-Cruzen mechanism is also studied using the ideas of the theory of dynamical systems.

Tuotetta lisätty
ostoskoriin kpl
Siirry koriin
LISÄÄ OSTOSKORIIN
Tuotteella on huono saatavuus ja tuote toimitetaan hankintapalvelumme kautta. Tilaamalla tämän tuotteen hyväksyt palvelun aloittamisen. Seuraa saatavuutta.
Myymäläsaatavuus
Helsinki
Tapiola
Turku
Tampere
Handbook of Computational Chemistry Researchzoom
Näytä kaikki tuotetiedot
ISBN:
9781607410478
Sisäänkirjautuminen
Kirjaudu sisään
Rekisteröityminen
Oma tili
Omat tiedot
Omat tilaukset
Omat laskut
Lisätietoja
Asiakaspalvelu
Tietoa verkkokaupasta
Toimitusehdot
Tietosuojaseloste