Theoretical frameworks methodologies

In the earlier sections, we have developed the theoretical framework for the FEP approach. In this section, we outline some specific methodologies built upon this framework to calculate the free energy differences associated with the transformation of a chemical species into a different one. This computational process is often called alchemical transformation because, in a sense, this is a realization of the inaccessible dream of the proverbial alchemist - to transmute matter. Yet, unlike lead, which was supposed to turn into gold in the alchemist s furnace, the potential energy function is sufficiently malleable in the hands of the computational chemist that it can be gently altered to transform one chemical system into another, slightly modified one. 

The theoretical framework for this study was the constructivist theory of knowledge, which holds that knowledge is created in the mind of the learner (73,14). The methodological framework was hermeneutical phenomenography. 

Methodology. Unquestionably, the application of quantum mechanics to chemical bonding has revolutionized scientific thinking. In fact, the modern theoretical framework of chemistry rests on quantum physics. In principle, the Schrodinger equation may be solved for any chemical system. No prior knowledge of any analogous or related system is necessary. Exactly solvable problems are rare, due to the mathematical complexities recourse must then be made to approximate methods, and many powerful approaches have been devised. Generally, approximate solutions must suffice for the size of molecules of pharmaceutical interest. 

Baev et al. review a theoretical framework which can be useful for simulations, design and characterization of multi-photon absorption-based materials which are useful for optical applications. This methodology involves quantum chemistry techniques, for the computation of electronic properties and cross-sections, as well as classical Maxwell s theory in order to study the interaction of electromagnetic fields with matter and the related properties. The authors note that their dynamical method, which is based on the density matrix formalism, can be useful for both fundamental and applied problems of non-linear optics (e.g. self-focusing, white light generation etc). 

At the second level is the use of the computer in a laboratory-like setting to accompany and support the quantum chemistry lectures. In the 1970s an effort was begun to develop a series of computer exercises that could serve as the laboratory component for theoretical chemistry. Students find quantum chemistry to be an abstract, highly mathematical subject, and unless its concepts are translated into action in some way it is unlikely that they will master its principles or discover its applications in other disciplines. Hands on in quantum chemistry means hands on the keyboard of a computer. Therefore, the goal was to create a repertoire of computer exercises that juxtaposes the theoretical framework of quantum chemistry and its computational methodology. 

These advantages relating to SFG come with a corresponding cost regarding (a) instrumental complexity and (b) complications due to data analysis. For the former of these cost areas, the appearance of commercially available laser systems is a welcome improvement For the latter, future attention will have to be directed at developing methodology to cleanly separate resonant and non-reso-nant components. The use of DFG and/or tunable visible sources may prove quite helpful in this regard. A detailed theoretical framework for SFG in the electrochemical environment will have to describe relative phase factors of different resonances with each other and will be necessary to obtain quantitative information from the measurement. 

Dependability concerns the quality of the inquiry process while confirmability addresses the quality of the inquiry product, i.e., the data, interpretations and recommendations. A common mechanism to address both of these trustworthiness criteria is to employ a qualitative data audit in the research design. An audit trail can simultaneously address both the dependability and the confirmability of a research study. A dependability audit reviews the methodological decisions made in the inquiry, while the confirmability audit examines the findings of the inquiry to confirm that the researcher s interpretations are grounded in both the theoretical framework and in the data collected. 

Regardless of the size of the role played by chemical education research in a collaborative project, it is important to identify the theoretical perspective of the education component. The theoretical perspective is the lens through which the education component is viewed. This should be explicitly stated. Any project needs goals and a framework against which outcomes can be measured. The theoretical perspective also directs the researcher toward certain methodologies that may be more appropriate than others. Chapter 5 (5) of this book includes a discussion of why this is important and explains a number of important theoretical frameworks. 

This chapter begins with a brief overview of the methodology (Section 8.2), highlighting with bullet points the most important aspects of FMS, from aim to appUca-tion. The theoretical framework of the method is then ontlined (Section 8.3), to give the reader a more profound basis for applying the approach. 

After having established this theoretical framework and methodology, it is now time to... 

The objective of this article is to highlight the importance of understanding scratch behavior of polymers by giving readers an up-to-date knowledge in this field of research. The theoretical framework concerning interfacial contacts will be introduced, and the experimental aspects in terms of methodology and quantitative measures summarized. Various factors influence the scratch behavior of polymers in different ways which will be discussed. 

Kookos and Perkins [17] extended the theoretical framework developed for the linear back-off synthesis to the case of nonlinear back-off synthesis. The starting point of this systematic methodology is formulation (1). In the nonlinear case, we should also ensure feasibility of the solution for the whole set of the uncertain parameters under dynamic conditions, i.e. 

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