Density-functional theory -based

Density functional theory-based methods ultimately derive from quantum mechanics research from the 1920 s, especially the Thomas-Fermi-Dirac model, and from Slater s fundamental work in quantum chemistry in the 1950 s. The DFT approach is based upon a strategy of modeling electron correlation via general functionals of the electron density. 

Hancock, R.D., Bartolotti, L.J. and Kaltsoyannis, N. (2006) Density Functional Theory-Based Prediction of Some Aqueous-Phase Chemistry of Superheavy Element 111. Roentgenium (I) Is the Softest Metal Ion. Inorganic Chemistry, 45, 10780-10785. 

Greeley J, Nprskov JK. 2007. Large-scale density functional theory-based screening of alloys for hydrogen evolution. Surf Sci 601 1590. 

An objective function measuring the deviation from the parameterized model and the target response, determined, for example, from density functional theory based methods can be defined as... 

Curioni, A., W. Andreoni, J. Hutter, H. Schiffer, and M. Parrinello. 1994. Density-Functional-Theory-Based Molecular Dynamics Study of 1,2,5-Trioxaneand 1,3-Dioxane Protolysis. J. Am. Chem. Chem. Soc. 116, 11251. 

Notes CCSD(T) coupled cluster method. BLYP, B3LYP, mPWPW91, and TPSS Various density functional theory-based methods. 

J. W. Handgraaf, E. J. Meijer, and M. P. Gaigeot, Density functional theory based molecular simulation study of liquid methanol. J. Chem. Phys. 121, 10111 10119 (2004). 

In this paper we present a comprehensive first-principles study of the structural, electronic and optical properties of undoped and doped Si nanosystems. The aim is to investigate, in a systematic way, their structural, electronic and stability properties as a function of dimensionality and size, as well as pointing out the main changes induced by the nanostructure excitation. A comparison between the results obtained using different Density Functional Theory based methods will be presented. We will report results concerning two-dimensional, one-dimensional and zero-dimensional systems. In particular the absorption and emission spectra and the effects induced by the creation of an electron-hole pair are calculated and discussed in detail, including many-body effects. 

M. Elstner, P. Hobza, T. Frauenheim, S. Suhai, E. Kaxiras, Hydrogen bonding and stacking interactions of nucleic acid base pairs A density-functional-theory based treatment. J. Chem. Phys. 114, 5149-5155 (2001)... 

An alternative to Hartree-Fock theory is density-functional (DF) theory in which certain elements in the Hamiltonian are evaluated at fixed points directly from the electron densities at those points. This can circumvent the need for calculating the enormous numbers of electron-electron repulsion integrals encountered in Hartree-Fock calculations. We here briefly describe density-functional theory based upon reviews by von Barth (1986) and Srivastava and Weaire (1987). 

Density Functional Theory-Based Methods in Quantum Chemistry... 

Shaik and co-workers have carried out a number studies using density functional theory based quantum chemical and QM/MM techniques to examine various aspects of the mechanism of alkane hydroxylation by cytochrome P450.178 181 These studies included, for example, calculation of the potential energy surface for the so-called rebound mechanism with methane as a substrate for two spin states, the high spin (HS) quartet state and low spin (LS) doublet state. In the rebound mechanism, Compound I initially abstracts a... 

R. Vuilleumier Density Functional Theory based Ab Initio Molecular Dynamics Using the Gar-Parrinello Approach, Lect. Notes Phys. 703, 223—285 (2006)... 

The purpose of this chapter will be to review the fundamentals of ab initio MD. We will consider here Density Functional Theory based ab initio MD, in particular in its Car-Parrinello version. We will start by introducing the basics of Density Functional Theory and the Kohn-Sham method, as the method chosen to perform electronic structure calculation. This will be followed by a rapid discussion on plane wave basis sets to solve the Kohn-Sham equations, including pseudopotentials for the core electrons. Then we will discuss the critical point of ab initio MD, i.e. coupling the electronic structure calculation to the ionic dynamics, using either the Born-Oppenheimer or the Car-Parrinello schemes. Finally, we will extend this presentation to the calculation of some electronic properties, in particular polarization through the modern theory of polarization in periodic systems. 

M. Sulpizi, G. Folkers, U. Rothlisberger, P. Carloni, and L. Scapozza (2002) Applications of Density Functional Theory-Based Methods in Medicinal Chemistry. Quant. Struct.-Act. Rel. 21, p. 173... 

Cheng, J., Sulpizi, M., Sprik, M. Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics. J. Chem. Phys. 2009,131,154504. 

Various density-functional theory based descriptors were probed with success by Arulmozhiraja and Morita [155]. In 2005, Hirokawa and coworkers employed Hartree-Fock theory, which identifies the polarization as a key parameter for QSAR on AhR binding [156]. Wang et al. extended their work to include polybrominated compounds and reached a cross-validated r2 of 0.580 and 0.680 using CoMFA and CoMSIA, respectively [157], Zheng and coworkers [158] employed radial basis function neural networks and obtained... 

Arulmozhiraja A, Morita M. Structure-activity relationships for the toxicity of polychlorinated dibenzofurans Approach through density functional theory-based descriptors. Chem Res Toxicol 2004 17 348-56. 

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