Relativistically parameterized extended Hückel theory
نویسندگان
چکیده
منابع مشابه
Pharmacophore annotation using extended Hückel theory
Pharmacophore models play an essential role in drug discovery. Generating pharmacophore models which encode accurate molecular recognition features are highly dependent on properly defined annotations. Simplistic or ill-defined pharmacophore annotations which do not capture subtle electronic or geometric effects lead to many inaccuracies. SMARTS patterns which are often used to specify annotati...
متن کاملExtended Hückel theory for band structure , chemistry , and transport .
In this second paper, we develop transferable semiempirical extended Hückel theoretical EHT parameters for the electronic structure of another technologically important material, namely, silicon. The EHT parameters are optimized to experimental target values of the band dispersion of bulk silicon. We quantitatively benchmark our parameters to bulk electronic properties such as band edge energie...
متن کاملStructure-activity correlations in the cephalosporin C series using extended Hückel theory and CNDO-2.
Using two different molecular orbital methods which treat all valence electrons, namely extended Huckel theory and CNDO/2,a correlation has been found between the biological activity of cephalosporin derivatives and certain aspects of the electronic structure of the /3lactam ring. Electron populations of the carbonyl carbon and bond strength indices of both the carbonyl carbon-nitrogen bond and...
متن کاملParameterized Dataflow (Extended Abstract)
Dataflow networks have application in various forms of stream processing, for example for parallel processing of multimedia data. The description of dataflow graphs, including their firing behavior, is typically non-compositional and not amenable to separate compilation. This article considers a dataflow language with a type and effect system that captures the firing behavior of actors. This sy...
متن کاملExtended Hückel tight-binding approach to electronic excitations.
In this work, we propose the application of a self-consistent extended Huckel tight-binding (EHTB) method in the computation of the absorption optical spectrum of molecules within the linear response time dependent density functional formalism. The EHTB approach is presented as an approximation to the Kohn-Sham energy functional. The method is applied to the computation of excitation energies a...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Chemical Physics Letters
سال: 1979
ISSN: 0009-2614
DOI: 10.1016/0009-2614(79)80191-8