Density functional theory model

How well does Density Functional Theory model this problem ... 

Wiberg, K. B., 1999, Comparison of Density Functional Theory Models Ability to Reproduce Experimental 13C-NMR Shielding Values , J. Comput. Chem., 20, 1299. 

The aim of this contribution is to provide a molecular insight through density functional theory modeling corroborated with spectroscopic investigations (both in static and flow regimes) into the binding and activation of nitrogen oxides on various TMIs of different... 

Density functional theory modeling of the group IX CpM(CO) intermediates correlates the activation barrier to oxidative addition of a C H bond to the singlet-triplet splitting, AEst, of the 16 electron intermediate. Smaller values of AEst are observed with the lower transition metals in agreement with the ease of oxidative addition. ... 

Density functional theory models of reactivity based on an energetic criterion... 

V. Yudanov, P. Gisdakis, C. Di Valentin, N. Rdsch, Activity of peroxo and hydroperoxo complexes of Ti " in olefin epoxidation A density functional theory model study of energetics and mechanism, Eur. J. Inorg. Chem. (1999) 2135. 

Lastoskie, M., Gubbins, K.E., and Quirke, N. (1993). Pore size heterogeneity and the carbon slit pore A density functional theory model. Langmuir, 9, 2693—702. 

Tanaka, H., El-Merraoui, M., Steele, W.A., and Kaneko, K. (2002). Methane adsorption on single-walled carbon nanotube a density functional theory model. Chem. Phys. Lett., 352, 3—41. 

Kundrat MD, Autschbach J (2008) Ab initio and density functional theory modeling of the chiroptical response of glycine and alanine in solutirai using explicit solvation and molecular dynamics. J Chem Theory Comput 4 1902... 

Ravikovitch PI, Neimark AV Density functional theory model of adsorption on amorphous and microporous sihca materials, Langmuir 22(26) 11171—11179, 2006. 

Density Functional Theory Model of Adsorption on Amorphous and Microporous Solids... 

Density functional theory model of adsorption on amorphous and microporous solids... 

We present simulation results for the packing for single center Lennard Jones models of adsorbed fluids such as methane, carbon thoxide and carbon tetrachloride at high pressure in carbon slit pores. These show a series of packing transitions that are well described by a lattice density functional theory model developed in our laboratory. By contrast, simulations show that these transitions are absent for a three-center model, whidi provides a more adequate representation of carbon dioxide. Analysis of the simulation results shows that alternations of flat lying molecules and rotated molecules can occur in this case as the pore widfli is increased. The presence or absence of quadrupoles has negligible effect on fliese hi -density structures. 

Density Functional Theory Modeling of Chiroptical Properties of Small Amino Acids in... 

Rykova, E.A., Zeitsevskii, A., Mosyagin, N.S., Isaev, T.A., Titov, A.V. Relativistic effective core potential calculations of Hg and eka-Hg (El 12) interactions with gold spin-orbit density functional theory modelling of Hg-Au and El 12-Au systems. J. Chem. Phys. 125, 241102(3) (2006)... 

A. Zaitsevskii, C. v. Wiillen, E. A. Rykova, and A. V. Titov, Two-component relativistic density functional theory modeling of the adsorption of element 114 (eka-lead) on gold, Phys. Chem. Chem. Phys., 12, 4152-4156 (2010). 

Van Kuiken BE, Valiev M, Daifuku SL, Bannan C, Strader ML, Cho H, Huse N, Schoenlein RW, Govind N and Khalil M 2013 Simulating ru 13-edge x-ray absorption spectroscopy with time-dependent density functional theory Model complexes and electron localization in mixed-valence metal dimers. The Journal of Physical Chemistry A 117(21), 4444-4454. 

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