Density functional theory approach

Loffreda D, Simon D, Sautet P. 1999. Dependence of stretching frequency on surface coverage and adsorbate-adsorbate interactions A density-functional theory approach of CO on Pd (111). Surf Sci 425 68-80. 

One of the simplest chemical reactions involving a barrier, H2 + H —> [H—H—H] —> II + H2, has been investigated in some detail in a number of publications. The theoretical description of this hydrogen abstraction sequence turns out to be quite involved for post-Hartree-Fock methods and is anything but a trivial task for density functional theory approaches. Table 13-7 shows results reported by Johnson et al., 1994, and Csonka and Johnson, 1998, for computed classical barrier heights (without consideration of zero-point vibrational corrections or tunneling effects) obtained with various methods. The CCSD(T) result of 9.9 kcal/mol is probably very accurate and serves as a reference (the experimental barrier, which of course includes zero-point energy contributions, amounts to 9.7 kcal/mol). 

Hricovini, M., Malkina, O. L., Bizik, F., Nagy, L. T., Malkin, V. G., 1997, Calculation of NMR Chemical Shifts and Spin-Spin Coupling Constants in the Monosaccharide Methyl [1 ]) xylopyTniiosidc Using a Density Functional Theory Approach , J. Phys. Chem. A, 101, 9756. 

It is fair to say that neither of these two approaches works especially well N-representability conditions in the spatial representation are virtually unknown and the orbital-resolved computational methods are promising, but untested. It is interesting to note that one of the most common computational algorithms (cf. Eq. (96)) can be viewed as a density-matrix optimization, although most authors consider only a weak A -representability constraint on the occupation numbers of the g-matrix [1, 4, 69]. Additional A-representability constraints could, of course, be added, but it seems unlikely that the resulting g-density functional theory approach would be more efficient than direct methods based on semidefinite programming [33, 35-37]. 

Ma Y, Balbuena PB (2007) Density functional theory approach for improving the catalytic activity of a biomimetic model based on the Fe-only hydrogenase active site. J Electroanal Chem (in press)... 

The use of computational chemistry to address issues relative to process design was discussed in an article. The need for efficient software for massively parallel architectures was described. Methods to predict the electronic structure of molecules are described for the molecular orbital and density functional theory approaches. Two examples of electronic stracture calculations are given. The first shows that one can now make extremely accurate predictions of the thermochemistry of small molecules if one carefully considers all of the details such as zero-point energies, core-valence corrections, and relativistic corrections. The second example shows how more approximate computational methods, still based on high level electronic structure calculations, can be used to address a complex waste processing problem at a nuclear production facility (Dixon and Feller, 1999). 

For the ground electronic states, there is a one-to-one relation beween the wave function and the stationary Coulomb potential. This derives from eq.(5) following a line of analysis Gilbert used to study the density functional theory approach[13],... 

Schreiner, R R. Fokin, A. A. Pascal, R. A. DeMeijere, a. Many density functional theory approaches fail to give reliable large hydrocarbon isomer energy differences, Org. Lett. 2006, 8, 3635-3638. 

Lastoskie, C.M., Gubbins, K.E. and Quiike, N.J., Pore size distribution analysis of microporous carbons a density functional theory approach. J. Phys. Chem. 97 (1993) 4786. Olivier, J.P., Modeling physical adsorption on porous and nonporous solids using density functional theoiy. J. Porous Materials 2 (1995) 9. 

Nakamura, H. and Yamashita, K. (2005) Electron tunneling of photochemical reactions on metal surfaces nonequilibrium Green s function-density functional theory approach to photon energy dependence of reaction probability. J. Chem. Phys., 122, 194706-1-195706-13. 

Finite Perturbation Theory and Coupled Density Functional Theory approaches... 

Valenta J, Janda P, Dohnalova K et al (2005) Colloidal suspensions of silicon nanocrystals from single nanocrystals to photonic structures. Opt Mater 27 1046-1049 Walker BG, Hendy SC, Gebauer R, Tdley RD (2008) Application of Lanczos-based time-dependent density-functional theory approach to semiconductor nanoparticle quantum dots. Eur Phys J B... 

Lastoskie C, Gubbins KE, QuirkeN Pore size distribution analysis of microporous carbons a density functional theory approach, J Phys Chem 97(18) 4786-4796, 1993a. 

Xu Y, Chen X, Han X, Xu S, Liu H, Hu Y Lock/unlock mechanism of solvent-responsive binary polymer brushes density functional theory approach, Langmuir... 

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