Iterative development method

Most of the well-developed methods available for solving such a system falls within the categories of direct or exact-fitted methods and iterative or successive-approximate methods which are gaining increasing popularity. 

In order to perform FEP calculations on optimized paths with a small number of images, extra images need to be added on the path between the previously optimized points. Once these extra images have been added, an optimization has to be performed to minimize them to the MEP. Here we have developed a modification to our NEB QM/MM implementation [27], This modification allows for the optimization of only selected images on the path while maintaining the points previously optimized with the parallel iterative path method or the combined procedure fixed. 

Gold, R. (1964). An Iterative Unfolding Method for Response Matrices. AEC Research and Development Report ANL-6984, Argonne National Laboratory, Argonne, Illinois. Goodman, J. W. (1968). Introduction to Fourier Optics. McGraw-Hill, New York. 

We have developed a simple, iterative synthetic method for the preparation of hydroxypropyl derivatives of phenolic and aliphatic alcohols which allows complete definition and control of the degree of chain extension in the products. This methodology has been applied to the preparation of a series of lignin model compounds having hydroxypropyl chain extension degrees of 1-... 

Venkat Venkatasubramanian No. There are two ways we handle the knowledge-based guidance, ft can be done in real time with the modeler going back and forth between iterations and then guiding the iterations either in the forward model development method, for which the modeler proposes different scenarios, or in the inverse model method, for which the algorithm does the search. The modeler can actually stop the search and force it to go some other direction, based on intuition and experience in how the molecular structure evolves. 

All regression equations, linear by their regression coefficients, are analyzed by thus far developed methods. If an equation is not linear by coefficients we then deal with nonlinear regression equations, the analysis of which is very complicated and requires iterative procedures. 

Finally, we have also developed an improved method for the study of photolonlzatlon cross sections which Is based on the direct use of Schwlnger-type variational expressions for the electric dipole matrix elements themselves (16). These more general variational expressions can also be Iteratively improved. The analysis of these approaches revealed that the Iterative Schwinger method which we have outlined above leads to variationally stable photolonlzatlon cross sections. 

Three-dimensional branched architectures, generally termed dendrimers, represent a class of synthetic macromolecules that have impacted dramatically on the field of organic and polymer chemistry and created a new branch in synthetic and material chemistry. For the last two decades, dendrimer research has been at the forefront of polymer research and was first postulated in the 1940s by Flory, a pioneer in polymer research and Nobel Laureate in 1974, who proved the existence of branched chains and their potential role in three-dimensional (3D) macromolecular architectures [446-448], In 1978, Vogtle et al. developed an iterative cascade method for the synthesis of low molecular weight branched amines [449]. The real expansion of the field started after Tomalia et al. [450] and Newkome et al. [451] discovered the starburst effect, which shed light on a new chemical arena. Since then, dendrimer chemistry has been diversified... 

EIS and molecular simulations to smdy possible BSA adsorption on Zn-side electrode (including on bare surfaces and as electrodeposition progresses) Identify possibility of BSA adsorbing onto electrode and blocking sites of charge transfer Need to iteratively develop comprehensive models, including validation tests using vibrational spectroscopy and electrochemical methods... 

Develop more sophisticated physically meaningful maps of impedance sources in the system as charge/discharge progresses Possibly propose tailor-made materials to reduce or even circumvent these causes of impedance Need to iteratively develop comprehensive models, including consistently reproducible validation tests using EIS and other electrochemical methods to demonstrate model is effective at describing observations... 

Study effects of H2 and O2 evolution during opraation via numcaical simulation and electrochemical methods (e.g. EIS) Accurately predict possible occurrences and dynamically adjust system operating conditions to avoid unwanted gaseous evolution Need to iteratively develop comprehensive CFD/multiphysics models, including validation via flow visualization... 

---