Eschrig, H.: The fundamentals of density functional theory . Teubner-Texte zur Physik. Stuttgart: Teubner Verlag, 1996Eschrig, H.: The Fundamentals of Density Functional Theory, 2nd edn. Edition am Gutenbergplatz, Leipzig (2003)H. Eschrig, The Fundamentals of Density Functional Theory, B. G...
Fundamentals of density functional theory.- Density functionals for non-relativistic coulomb systems.- Hybrid methods: Combining density functional and wavefunction theory.- Density polarization functional theory.- A guided tour of time-dependent density functional theory.- Relativistic density functional theor...
The matrix isolation technique has been employed to isolate several intermediates, in sequence, in the oxidation of CH3OH by CrCl2O2. Consistent with previ... BS Ault - 《Journal of the American Chemical Society》 被引量: 29发表: 1998年 Matrix Isolation and Density Functional Study of the Re...
Density-functional theory [16,17] has revolutionized the way we deal with the many-electron problem. For this reason, DFT can be to some extent viewed as thestandard modelof condensed-matter physics. Given such a status, there are many reviews and/or books devoted to DFT, covering the prin...
Linear Programming: Fundamentals and Applications; Mc Graw-Hill Book Company: New York, NY, USA, 1958. [Google Scholar] McCarl, B.A.; Spreen, T.H. Applied Mathematical Programming Using Algebraic Systems. 1997. Available online: http://agecon2.tamu.edu/people/faculty/mccarl-bruce/books.htm ...
Starting with about 10 to 20 randomly generated initial structures, the geometry of each structure was optimized with the density functional theory (DFT) calculation. The optimized structures agree well with the electron microscopy observation. The Li0.33La0.56TiO3 model accommodates Li with its A-...
In the analysis in which the probability of the tail of the probability density function (PDF) is of interest, a classical central limit theorem may not be applicable. Consider a section of a freeway with n samples of independent and identically distributed (i.i.d.) random travel times repr...
The purpose of this article is to provide an introduction to IRMPD spectroscopy and its potential utility for the clinical laboratory. We will first walk through the fundamentals, example experiments, and instrumentation of IRMPD spectroscopy. Then, we will present the current status of the field, ...
The concept of the observed probability is critical, since the suitability of the used theoretical probability function is based on the comparison between the observed and the theoretical probability values. 2.4. Generalized Extreme Value (GEV) Distribution The probability density function of the GEV di...
easily accessible data using density functional theory (DFT) or molecular dynamics (MD) simulations58,59. These characteristics are determining factors on the interaction properties of solutes with the GB; however, such global values sometimes appear to be far from representative of local behaviour. ...