Experimental vs theoretical

Gatti, C., R. Bianchi, R. Destro, and F. Merati. 1992. Experimental vs. Theoretical Topological Properties of Charge Density Distributions. An Application to the L-ala-nine Molecule Studied by X-ray Diffraction at 23 K, J. Mol. Struct. (Theochem) 255, 409-433. 

The rapidly changing economy of experimental vs. theoretical research clearly shows the changing direction of future research efforts whereas the prices of most chemicals and laboratory equipment keep increasing, the cost of computation is on a... 

Normalized potential sweep voltammetry (NPSV) involves a three-dimensional analysis of the LSV wave where the normalized current (I/Ip) is taken as the Z axis, theoretical electrode potential data as the X axis, and experimental electrode potential data as the Y axis, with the potential axes defined relative to Ep/2. The method is illustrated by the voltammogram in Fig. 15. The projection of the wave on to the X—Y plane results in a straight line of unit slope and zero intercept if the theoretical and experimental data describe the same process. In practice, NPSV analysis simply involves the linear correlation of experimental vs. theoretical electrode potentials at particular values of the normalized current. 

C. Gatti, R. Bianchi, R. Destro and F. Merati, Experimental vs theoretical topological properties of charge density distribution—an application to the L-alanine molecule studied by X-ray diffraction at 23K, THEOCHEM, J. Mol. Struc. 87, 409 33 (1992). 

Frenkel AI, Vairavamurthy A, Newville M (2001) A study of the coordination environment in aqueous cadmium-thiol complexes by EXAFS spectroscopy experimental vs theoretical standards. J Synchrotron Rad 8 669-671... 

Figure 1 experimental vs. theoretical values for conversion of ethylbenzene ( ) and styrene yield (O)... 

A note of caution, relevant to the entire discussion, should however be sounded. So far, the computational studies have not allowed for the participation of electronically excited states. The only available experimental vs, theoretical study [7] suggests that there is a velocity regime, say below 12 km/sec, where electronic excitation is indeed minor. More work on this point is clearly called for. 

Fig. 28. Experimental vs. theoretical time-temperature curve, distance from the welding seam 1 mm and 2 mm (upper side).

FIGURE 10. Experimental vs theoretical calculations using the alignment model for the K + C2H5Br reactions. Points from Ref. 5. Solid line present model calculation, with the indicated values for Eq and E q, Broken line is the theoretical result from a modified electron transfer model described in Ref. 21. 

Comparison of experimental vs. theoretical mass for PMMA for different modes of termination... 

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