THEORETICAL METHODOLOGICAL FRAMEWORK

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. 

Modem first principles computational methodologies, such as those based on Density Functional Theory (DFT) and its Time Dependent extension (TDDFT), provide the theoretical/computational framework to describe most of the desired properties of the individual dye/semiconductor/electrolyte systems and of their relevant interfaces. The information extracted from these calculations constitutes the basis for the explicit simulation of photo-induced electron transfer by means of quantum or non-adiabatic dynamics. The dynamics introduces a further degree of complexity in the simulation, due to the simultaneous description of the coupled nuclear/electronic problem. Various combinations of electronic stmcture/ excited states and nuclear dynamics descriptions have been applied to dye-sensitized interfaces [54—57]. In most cases these approaches rely either on semi-empirical Hamiltonians [58, 59] or on the time-dependent propagation of single particle DFT orbitals [60, 61], with the nuclear dynamics being described within mixed quantum-classical [54, 55, 59, 60] or fuUy quantum mechanical approaches [61]. Real time propagation of the TDDFT excited states [62] has... 

Answering to these calls, the aim of this paper is to provide a broad overview and analysis of how risk has been defined, and what risk perspective is taken in methods for risk assessment of maritime transportation. Our main interest is a number of risk-theoretic aspects, related to the underlying conceptualizations, perspectives and principles in the sense intended by Aven (2012a). Reflecting on foundational issues in the application area of risk assessment in maritime transportation requires a methodological framework. Two aspects of this framework are introduced in Sections 2 and 3, respectively addressing the risk concept (what risk is ), and the risk perspective (how risk is looked at ). While these aspects are closely linked in practical applications, making a clear distinction between these is important from a foundational viewpoint. 

Part I presents an overview of the book where scope, problem definition and solution significance are explained. It presents the background and similar research work done in this area. Also it describes the approach followed along with the theoretical and methodological framework developed to achieve the stated research objective. In this section, the plant safety model is presented as the base of designing CAPE-SAFE within PEEE. 

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. 

Although F(+) separation methods are powerful, they are relatively complicated in physicochemical detail. In this chapter we will provide a general framework for F(+) methodology, outline the principles and applications of field-flow fractionation, and introduce the theoretical basis of chromatography. Chromatography will be treated in greater detail in Chapters 10-12. 

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. 

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