D- and G-optimality

The most important among the known criteria of design optimality is the requirement of D- and G-optimality. A design is said to be D-optimal when it minimizes the volume of the scatter ellipsoid for estimates of regression equation coefficients. The property of G-optimality provides the least maximum variance of predicted response values in a region under investigation. 

In the case of Model II, neither the state-specihc nor the total quantum-mechanical level densities are available. To determine the optimal value of the ZPE correction, therefore criterion (98) was applied, which yielded y = 0.6. The mapping results thus obtained (panels D and G) are seen to reproduce the quantum result almost quantitatively. It should be noted that this ZPE adjustment ensures that the adiabatic population probabilities remain within [0, 1] and at the same time also yields the best agreement with the quantum diabatic populations. 

Bain A D and Duns G J 1994 Simultaneous determination of spin-lattioe (T1) and spin-spin (T2) relaxation times in NMR a robust and faoile method for measuring T2. Optimization and data analysis of the offset-saturation experiment J. Magn. Reson. A 109 56-64... 

Figure Cl. 1.7. MP2/6-311 + G optimized stmctures of the Si O (y = 1-6) clusters. All bond lengths are in A. Note that for y = 1-4, all the O atoms are bridge bonded to two Si. Wang L S, Nicholas J B, Dupuis M, Wu H and Colson S D 1997 Phys. Rev. Lett. 78 4450, figure 2.

G. Ramachandran and T. Schlick. Beyond optimization Simulating the dynamics of supercoiled DNA by a macroscopic model. In P. M. Pardalos, D. Shal-loway, and G. Xue, editors. Global Minimization of Nonconvex Energy Functions Molecular Conformation and Protein Folding, volume 23 of DIM ACS Series in Discrete Mathematics and Theoretical Computer Science, pages 215-231, Providence, Rhode Island, 1996. American Mathematical Society. 

D. W. Noid, B. G. Sumpter, B. Wunderlich and G. A. Pfeffer, Molecular dynamics simulations of polymers Methods for optimal Fortran programming , J. Comput. Chem., 11(2), 236-241, 1990. 

Schmidt, E., Ghisalba, O., Gygax, D. and Sedelmeier, G. (1992) Optimization of a process for the enzymatic production of fA )-2-hyroxy-4-phenyl butyric acid - an intermediate for inhibitors of angiotensin converting enzymes. Journal of Biotechnology, 24, 315-327. 

Rizzo, M. A., Springer, G., Segawa, K., Zipfel, W. R. and Piston, D. W. (2006). Optimization of pairings and detection conditions for measurment of FRET between cyan and yellow fluorescent proteins. Microsc. Micro-anal. 12, 238-54. 

Figure 3. Calculatedfree energy barrier for 1,2-hydride shift of cyclohept-1-enyl cation and the optimized structures (MP2/6-31 G(d)).l2b...

K.A. Amminudin, R. Smith, D.Y.C. Thong, and G.P. Towler. Design and optimization of fully thermally coupled distillation columns. Part I Preliminary design and optimization methodology. Trans. IchemE, 79(Part A) 701-715, 2001. 

A. De Vos, Endoreversible Thermodynamics of Solar Energy Conversion, Oxford University Press, Oxford, 1992 R. S. Berry, V. A. Kazakov, S. Sieniutycz, Z. Szwast, and A. M. Tsvihn, Thermodynamic Optimization of Finite-Time Processes, John Wiley Sons, Chichester, 2000) P. Salamon, J. D. Nulton, G. Siragusa, T. R. Andersen, and A. Limon, Energy 26, 307 (2001). 

---