Listing 1 - 10 of 43 | << page >> |
Sort by
|
Choose an application
Choose an application
Choose an application
Density functional theory (DFT) ranks as the most widely used quantum mechanical method and plays an increasingly larger role in a number of disciplines such as chemistry, physics, material, biology, and pharmacy. DFT has long been used to complement experimental investigations, while now it is also regarded as an indispensable and powerful tool for researchers of different fields. This book is divided into five sections that include original chapters written by experts in their fields: ""Method Development and Validation,"" ""Spectra and Thermodynamics,"" ""Catalysis and Mechanism,"" ""Material and Molecular Design,"" and ""Multidisciplinary Integration."" I would like to express my sincere gratitude to all contributors and recommend this book to both beginners and experienced researchers.
Density functionals. --- Density functional methods --- Density functional theory --- Functional methods, Density --- Functionals, Density --- Functional analysis --- Physical Sciences --- Engineering and Technology --- Chemistry --- Quantum Chemistry --- Physical Chemistry
Choose an application
Density functionals. --- Quantum chemistry. --- Chemistry, Quantum --- Chemistry, Physical and theoretical --- Quantum theory --- Excited state chemistry --- Density functional methods --- Density functional theory --- Functional methods, Density --- Functionals, Density --- Functional analysis
Choose an application
Density functionals. --- Functional analysis. --- Functional calculus --- Calculus of variations --- Functional equations --- Integral equations --- Density functional methods --- Density functional theory --- Functional methods, Density --- Functionals, Density --- Functional analysis
Choose an application
Density functionals --- -Mathematical physics --- -Quantum theory --- -Quantum dynamics --- Quantum mechanics --- Quantum physics --- Physics --- Mechanics --- Thermodynamics --- Physical mathematics --- Density functional methods --- Density functional theory --- Functional methods, Density --- Functionals, Density --- Functional analysis --- Congresses --- Mathematics --- Mathematical physics --- Quantum theory --- Congresses. --- -Congresses
Choose an application
539.18 <063> --- Density functionals --- Mathematical physics --- #WSCH:AAS2 --- Physical mathematics --- Physics --- Density functional methods --- Density functional theory --- Functional methods, Density --- Functionals, Density --- Functional analysis --- Physics of single atoms--Congressen --- Mathematics --- 539.18 <063> Physics of single atoms--Congressen --- Congresses
Choose an application
In the last few years, much attention has been given by theoretical chemists to the development of more accurate model functionals and faster computational techniques including excited electronic states. The 8th International Conference on the Applications of Density Functional Theory to Chemistry and Physics, held in Rome, Italy, on 6-10 September 1999, gathered chemists and physicists to present and discuss state-of-the-art methodological developments and applications of density functional theory (DFT) to increasingly complex systems. The scientists shared their knowledge and experience in
Density functionals. --- Quantum chemistry. --- Electronic structure. --- Structure, Electronic --- Atomic structure --- Energy-band theory of solids --- Chemistry, Quantum --- Chemistry, Physical and theoretical --- Quantum theory --- Excited state chemistry --- Density functional methods --- Density functional theory --- Functional methods, Density --- Functionals, Density --- Functional analysis
Choose an application
Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as the
Density functionals. --- Quantum chemistry. --- Electronic structure. --- Structure, Electronic --- Atomic structure --- Energy-band theory of solids --- Chemistry, Quantum --- Chemistry, Physical and theoretical --- Quantum theory --- Excited state chemistry --- Density functional methods --- Density functional theory --- Functional methods, Density --- Functionals, Density --- Functional analysis
Choose an application
Surface Area and Porosity Determinations by Physisorption is a practical guide for industry or academics to the measurement of surface area and pore size using the tool of physical adsorption. Starting with a brief description of what physical adsorption is and the raw data that is obtained. The instrumentation for measuring this isotherm is described in some details. Recommendations are presented as to what instrumentation would be most appropriate for a particular application. An appendix of current commercial instruments is included. The mathematics required for the simpl
Physisorption. --- Porosity. --- Surfaces, Isothermic. --- Density functionals. --- Adsorption. --- Sorption --- Separation (Technology) --- Surface chemistry --- Density functional methods --- Density functional theory --- Functional methods, Density --- Functionals, Density --- Functional analysis --- Isothermic surfaces --- Heat --- Adsorption --- Osmosis --- Permeability --- Physical adsorption
Listing 1 - 10 of 43 | << page >> |
Sort by
|