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Primary Contribution (primary + contribution)
Selected AbstractsA simple approach for improving the hybrid MMVB force field: Application to the photoisomerization of s - cis butadieneJOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 11 2003Marco Garavelli Abstract MMVB is a QM/MM hybrid method, consisting of a molecular mechanics force field coupled to a valence bond Heisenberg Hamiltonian parametrized from ab initio CASSCF calculations on several prototype molecules. The Heisenberg Hamiltonian matrix elements Qij and Kij, whose expressions are partitioned here into a primary contribution and second-order correction terms, are calculated analytically in MMVB. When the original MMVB force field fails to produce potential energy surfaces accurate enough for dynamics calculations, we show that significant improvements can be made by refitting the second-order correction terms for the particular molecule(s) being studied. This "local" reparametrization is based on values of Kij extracted (using effective Hamiltonian techniques) from CASSCF calculations on the same molecule(s). The method is demonstrated for the photoisomerization of s - cis butadiene, and we explain how the correction terms that enabled a successful MMVB dynamics study [Garavelli, M.; Bernardi, F.; Olivucci, M.; Bearpark, M. J.; Klein, S.; Robb, M. A. J Phys Chem A 2001, 105, 11496] were refitted. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1357,1363, 2003 [source] A Resource-Process Framework of New Service DevelopmentPRODUCTION AND OPERATIONS MANAGEMENT, Issue 2 2007Craig M. Froehle Motivated by the increasing attention given to the operational importance of developing new services, this paper offers a theoretical framework that integrates both process- and resource-oriented perspectives of new service development (NSD) by defining and organizing 45 practice constructs for NSD-related practices and activities that occur in contemporary service firms. We employ a rigorous procedure whereby both quantitative and qualitative data were gathered through multiple rounds of interviews and card-sorting exercises with senior service managers. This iterative refinement process helps ensure that the construct domains and definitions are consistent and that they are applicable across multiple service sectors. A primary contribution of this research is to provide precise operational definitions of theoretically important NSD practice constructs. Importantly, this study expands on the NSD literature by including both resource- and process-centric perspectives within a single framework. A second contribution is to illustrate a general methodology for developing clear, concise, and consistent construct definitions that may be generally useful for production and operations management scholars interested in new construct development for emerging areas. Empirical results suggest that the resource-process framework can help guide and organize future research on, and provide insight into, a more comprehensive view of new service development. [source] Properties of parameter-dependent open-loop MPC for uncertain systems with polytopic description,ASIAN JOURNAL OF CONTROL, Issue 1 2010Baocang Ding Abstract This paper investigates the parameter-dependent open-loop model predictive control (PDOLMPC) scheme for systems with a polytopic uncertainty description. PDOLMPC parameterizes the infinite horizon control moves into a number of free control moves followed by a single state feedback law. The free control moves (excluding the first one) are parameter dependent and constructed upon all of the extreme realizations of the uncertainty before the switching horizon N. Our primary contribution is to point out that this PDOLMPC is a relaxed version of the feedback MPC. Thus, some properties of nominal MPC, such as enhancement of optimality and enlargement of region of attraction by increasing the switching horizon, can be inherited in PDOLMPC. These properties are theoretically important for robust MPC and a simulation example is given for demonstration. Copyright © 2009 John Wiley and Sons Asia Pte Ltd and Chinese Automatic Control Society [source] Social Science, Geophilosophy and InequalityINTERNATIONAL STUDIES REVIEW, Issue 2 2002Michael J. Shapiro This chapter begins with a treatment of the inauspicious debut of social science in Hawaii, noting how it aided and abetted colonization. However, although much of the analysis is aimed at elucidating current political issues in Hawaii, its organizing concern is with a general critique of the historical role of social and political science "knowledge." Accordingly, much of the chapter deals with a trajectory of discourses on political analysis, nation,building, and equality throughout the twentieth century, to which the primary contributions have been from American social science. Finally, I turn to a way of theorizing inequality that challenges the predicates of state,centric discourses on rights and equality before the law. [source] | ||||||||||