Density functional computations

The ability of the ubiquitous Co(salen) complex and its tetradentate Schiff base analog complexes to bind 02 reversibly has been central to most investigations of its coordination chemistry. A density functional computational investigation has been carried out on the 02 carriers... 

De Rider, M. L., Wilkens, S. J., Waddell, M. J., Bretcher, L. E., Weinhold, F., Raines, R. T., and Markely, J. L. (2002). Collagen stability Insights from NMR spectroscopic and hybrid density functional computational investigations of the effect of electronegative substituents on prolyl ring conformations. J. Am. Chem. Soc. 124, 2497-2505. 

In this context, solutions of octaalkoxy substituted CuPcs drop-casted on silica surfaces give rise to the formation of highly homogeneous, 1-D (in the case of the octa(n-butoxy) CuPc) or 2-D (in the case of the octa(n-octyloxy) CuPc) aggregates [208], Density functional computations have revealed that a combination of in-plane interactions and displaced parallel stacking for Pcs are responsible for the different self-assembled structures. 

CJACS hits for other ab initio programs in Figure 13 include HONDO, GAMESS, and CADPAC. All these were developed in the era of nongraphical input/output. DMol is a program for density functional computations. ... 

Barone, V., Vibrational spectra of large molecules by density functional computations beyond the harmonic approximation the case of pyrrole and furan, Chem. Phys. Lett., 383, 528-532 (2004). 

In the early seventies with G.C. Lie we felt that the proper reference function would be a limited MC-SCF to ensure proper dissociation of the molecule. Therefore, we performed density functional computations starting not with a single determinant but with this short linear combination, yielding correct dissociation limits [ 103,104] 10 years later, the idea was revisited by Sabin [105]. 

Density functional computations and mass spectrometric measurements. Can this coupling enlarge the knowledge of gas-phase chemistry ... 

Density Functional Computations and Mass Spectrometric Measurements... 

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