Implementation and application of basis set superposition error-correction schemes to the theoretical modeling of weak intermolecular interactions

This thesis deals with the so-called Basis Set Superposition Error (BSSE) from both a methodological and a practical point of view. The purpose of the present thesis is twofold: (a) to contribute step ahead in the correct characterization of weakly bound complexes and, (b) to shed light the understanding of the actual implications of the basis set extension effects in the ab intio calculations and contribute to the BSSE debate. The existing BSSE-correction procedures are deeply analyzed, compared, validated and, if necessary, improved. A new interpretation of the counterpoise (CP) method is used in order to define counterpoise-corrected descriptions of the molecular complexes. This novel point of view allows for a study of the BSSE-effects not only in the interaction energy but also on the potential energy surface and, in general, in any property derived from the molecular energy and its derivatives A program has been developed for the calculation of CP-corrected geometry optimizations and vibrational frequencies, also using several counterpoise schemes for the case of molecular clusters. The method has also been implemented in Gaussian98 revA10 package. The Chemical Hamiltonian Approach (CHA) methodology has been also implemented at the RHF and UHF levels of theory for an arbitrary number interacting systems using an algorithm based on block-diagonal matrices. Along with the methodological development, the effects of the BSSE on the properties of molecular complexes have been discussed in detail. The CP and CHA methodologies are used for the determination of BSSE-corrected molecular complexes properties related to the Potential Energy Surfaces and molecular wavefunction, respectively. First, the behaviour of both BSSE-correction schemes are systematically compared at different levels of theory and basis sets for a number of hydrogen-bonded complexes. The Complete Basis Set (CBS) limit of both uncorrected and CP-corrected molecular properties like stabilization energies and intermolecular distances has also been determined, showing the capital importance of the BSSE correction. Several controversial topics of the BSSE correction are addressed as well. The application of the counterpoise method is applied to internal rotational barriers. The importance of the nuclear relaxation term is also pointed out. The viability of the CP method for dealing with charged complexes and the BSSE effects on the double-well PES blue-shifted hydrogen bonds is also studied in detail. In the case of the molecular clusters the effect of high-order BSSE effects introduced with the hierarchical counterpoise scheme is also determined. The effect of the BSSE on the electron density-related properties is also addressed. The first-order electron density obtained with the CHA/F and CHA/DFT methodologies was used to assess, both graphically and numerically, the redistribution of the charge density upon BSSE-correction. Several tools like the Atoms in Molecules topologycal analysis, density difference maps, Quantum Molecular Similarity, and Chemical Energy Component Analysis were used to deeply analyze, for the first time, the BSSE effects on the electron density of several hydrogen bonded complexes of increasing size. The indirect effect of the BSSE on intermolecular perturbation theory results is also pointed out It is shown that for a BSSE-free SAPT study of hydrogen fluoride clusters, the use of a counterpoise-corrected PES is essential in order to determine the proper molecular geometry to perform the SAPT analysis.

A review and implementation of swarm pattern formation and transformation models

Purpose: The purpose of this paper is to address a classic problem – pattern formation identified by researchers in the area of swarm robotic systems – and is also motivated by the need for mathematical foundations in swarm systems. Design/methodology/approach: The work is separated out as inspirations, applications, definitions, challenges and classifications of pattern formation in swarm systems based on recent literature. Further, the work proposes a mathematical model for swarm pattern formation and transformation. Findings: A swarm pattern formation model based on mathematical foundations and macroscopic primitives is proposed. A formal definition for swarm pattern transformation and four special cases of transformation are introduced. Two general methods for transforming patterns are investigated and a comparison of the two methods is presented. The validity of the proposed models, and the feasibility of the methods investigated are confirmed on the Traer Physics and Processing environment. Originality/value: This paper helps in understanding the limitations of existing research in pattern formation and the lack of mathematical foundations for swarm systems. The mathematical model and transformation methods introduce two key concepts, namely macroscopic primitives and a mathematical model. The exercise of implementing the proposed models on physics simulator is novel.

Office sustainability: occupier perceptions and implementation of policy

Purpose – The purpose of this research was twofold. First, to investigate the views of occupiers in a typical UK city on the importance of various sustainability issues, their perceived impact of different sustainability drivers and willingness to pay. Second, the environmental and social performance of existing buildings in that city was examined. Design/methodology/approach – The research focuses on buildings of 10,000 feet2 or more that have been constructed in the Bristol city-region in the UK over the past 50 years. The buildings in the sample are located in the city centre and in out-of-town business parks. A questionnaire survey investigated the views of occupiers and follow-up interviews looked more closely at the sustainability performance of the existing stock. Findings – The findings indicate that, as far as occupiers are concerned, the strongest drivers are consumer demand and staff demand. Green features of a building appear to rank low in the overall building selection preference structure and a willingness to pay a premium for green features was indicated. The interviews uncovered barriers to progress as well as initiatives to reduce both energy consumption and the environmental impact of office space. Practical implications – The paper identifies progress and issues which could form obstacles to improving the environmental performance of office buildings. It is argued that there is a need to focus on energy efficiency. Originality/value – This paper explores the linkage between the perception and use of office space by occupants and how this affects the environmental performance of this space.

The effects of Kanban in software development teams : a study of the implementation at Sandvik

In software development organizations there is sometimes a need for change. In order to meet continuously increasing demands from their customers, Sandvik IT Services- SITS, at Sandvik in Sweden, required improving the way they worked with software development. Due to issues like a lot of work in progress and lot of simultaneous tasks for individuals in the teams that caused stress, it was almost impossible to address the question of working with improvements. In order to enable the improvement process Kanban was introduced in the software development teams. Kanban for software development is a change method created by David J. Anderson. The purpose of this thesis is twofold. One part is to assess what effects Kanban has had on the software development teams. The other part is to make a documentation of the Kanban implementation process at SITS. The documentation has been made on the basis of both company internal resources and observations of the Kanban implementation process. The effects of Kanban have been researched with an interview survey to the teams that have gone through the Kick start of the Kanban process. The result of the thesis is also twofold. One part of the result is an extensive documentation of the implementation process of Kanban at SITS. The other part is an assessment of the effects that Kanban has had at SITS. The major effects have been that the teams are experiencing less stress, more focus on quality and better customer collaboration. It is also evident is that it takes time for some effects to evolve when implementing Kanban

Indicators for monitoring the implementation of the Convention on the Elimination of all Forms of Discrimination against Woman

Includes bibliography

The need of subsidy for the implementation of photovoltaic solar energy as supporting of decentralized electrical power generation in Brazil

The growing demand for electrical power and the limited capital invested to provide this power is forcing countries like Brazil to search for new alternatives for electrical power generation. The purpose of this paper is to present a technical and economic study on a 15 kW solar plant installed in an isolated community, highlighting the importance of the need for financial subsidy from the government. It evaluates the importance of parameters such as the annual interest rate, specific investment, the marginal cost of expanding the electrical power supply and the government subsidy on amortization time of capital invested. © 2012 Elsevier Ltd All rights reserved.

Modernization of Customs and Implementation of Single Window Systems for Foreign Trade: Results of an International Seminar-Workshop

An international seminar-workshop entitled "Facilitation of trade and transport in Latin America: situation and outlook" was held at the headquarters of the Economic Commission for Latin America and the Caribbean (ECLAC) on 29 and 30 November 2005, organized jointly by the ECLAC Division of International Trade and Integration and the United Nations Conference on Trade and Development (UNCTAD). The event was attended by about 50 persons involved in customs modernization and/or the implementation of single window systems for foreign trade in 20 Ibero-American countries.The main purpose of the seminar-workshop was to exchange ideas, opinions and proposals concerning the efficient implementation of trade facilitation instruments. The conclusions reached at this event point to the need to seek convergence among the existing trade agreements associated with trade facilitation in Latin America. Customs modernization requires the re-design of processes and procedures in order to achieve interoperability among the systems, and single window systems for foreign trade can only be implemented successfully if clear political leadership is established with broad participation from both public and private organizations.

United Way and University partnerships in community-wide human services planning and plan implementation: The case of Lincoln/Lancaster County, Nebraska.

Given the similar interests of United Way organizations and universities in planning, implementation, and evaluation of human services, the two social institutions could be extensively and effectively partnering with one another. However, there is little documentation that such cooperative efforts are taking place. This article describes one such collaboration in Lincoln, Nebraska. The purpose of the article is to show the potential of such collaboration to improve community-wide coordination and outcomes by following the principles of a community-engagement model, to generate more effective use of evaluative tools that can assist in developing evidence-based practices in community planning, and to connect areas of study within the university to United Way efforts.

NURSES' PERCEPTION REGARDING THE IMPLEMENTATION OF COMPUTER-BASED CLINICAL NURSING DOCUMENTATION

This qualitative, exploratory, descriptive study was performed with the objective of understanding the perception of the nurses working in medical-surgical units of a university hospital, regarding the strategies developed to perform a pilot test of the PROCEnf-USP electronic system, with the purpose of computerizing clinical nursing documentation. Eleven nurses of a theoretical-practical training program were interviewed and the obtained data were analyzed using the Content Analysis Technique. The following categories were discussed based on the references of participative management and planned changes: favorable aspects for the implementation; unfavorable aspects for the implementation; and expectations regarding the implementation. According to the nurses' perceptions, the preliminary use of the electronic system allowed them to show their potential and to propose improvements, encouraging them to become partners of the group manager in the dissemination to other nurses of the institution.

Proposal of a Continuous Read-out Implementation in the ALICE-TOF detector

The main purpose of ultrarelativistic heavy-ion collisions is the investigation of the QGP. The ALICE experiment situated at the CERN has been specifically designed to study heavy-ion collisions for centre-of-mass energies up to 5.5 per nucleon pair. Extended particle identification capability is one of the main characteristics of the ALICE experiment. In the intermediate momentum region (up to 2.5 GeV/c for pi/K and 4 GeV/c for K/p), charged particles are identified in the ALICE experiment by the Time of Flight (TOF) detector. The ALICE-TOF system is a large-area detector based on the use of Multi-gap Resistive Plate Chamber (MRPC) built with high efficiency, fast response and intrinsic time resolution better than 40 ps. This thesis work, developed with the ALICE-TOF Bologna group, is part of the efforts carried out to adapt the read-out of the detector to the new requirements after the LHC Long Shutdown 2. Tests on the feasibility of a new read-out scheme for the TOF detector have been performed. In fact, the achievement of a continuous read-out also for the TOF detector would not be affordable if one considers the replacement of the TRM cards both for hardware and budget reasons. Actually, the read-out of the TOF is limited at 250 kHz i.e. it would be able to collect up to just a fourth of the maximum collision rate potentially achievable for pp interactions. In this Master’s degree thesis work, I discuss a different read-out system for the ALICE-TOF detector that allows to register all the hits at the interaction rate of 1 MHz foreseen for pp interactions after the 2020, by using the electronics currently available. Such solution would allow the ALICE-TOF detector to collect all the hits generated by pp collisions at 1 MHz interaction rate, which corresponds to an amount four times larger than that initially expected at such frequencies with the triggered read-out system operated at 250 kHz for LHC Run 3. The obtained results confirm that the proposed read-out scheme is a viable option for the ALICE TOF detector. The results also highlighted that it will be advantageous if the ALICE-TOF group also implement an online monitoring system of noisy channels to allow their deactivation in real time.

Muffler characterization with implementation of the finite element method and experimental techniques

Determining how an exhaust system will perform acoustically before a prototype muffler is built can save the designer both a substantial amount of time and resources. In order to effectively use the simulation tools available it is important to understand what is the most effective tool for the intended purpose of analysis as well as how typical elements in an exhaust system affect muffler performance. An in-depth look at the available tools and their most beneficial uses are presented in this thesis. A full parametric study was conducted using the FEM method for typical muffler elements which was also correlated to experimental results. This thesis lays out the overall ground work on how to accurately predict sound pressure levels in the free field for an exhaust system with the engine properties included. The accuracy of the model is heavily dependent on the correct temperature profile of the model in addition to the accuracy of the source properties. These factors will be discussed in detail and methods for determining them will be presented. The secondary effects of mean flow, which affects both the acoustical wave propagation and the flow noise generation, will be discussed. Effective ways for predicting these secondary effects will be described. Experimental models will be tested on a flow rig that showcases these phenomena.

Design and implementation of a multicriteria medical decision support system for diagnosis and treatment

Health care providers face the problem of trying to make decisions with inadequate information and also with an overload of (often contradictory) information. Physicians often choose treatment long before they know which disease is present. Indeed, uncertainty is intrinsic to the practice of medicine. Decision analysis can help physicians structure and work through a medical decision problem, and can provide reassurance that decisions are rational and consistent with the beliefs and preferences of other physicians and patients. ^ The primary purpose of this research project is to develop the theory, methods, techniques and tools necessary for designing and implementing a system to support solving medical decision problems. A case study involving “abdominal pain” serves as a prototype for implementing the system. The research, however, focuses on a generic class of problems and aims at covering theoretical as well as practical aspects of the system developed. ^ The main contributions of this research are: (1) bridging the gap between the statistical approach and the knowledge-based (expert) approach to medical decision making; (2) linking a collection of methods, techniques and tools together to allow for the design of a medical decision support system, based on a framework that involves the Analytic Network Process (ANP), the generalization of the Analytic Hierarchy Process (AHP) to dependence and feedback, for problems involving diagnosis and treatment; (3) enhancing the representation and manipulation of uncertainty in the ANP framework by incorporating group consensus weights; and (4) developing a computer program to assist in the implementation of the system. ^

Design and implementation of a clinical dashboard

In a large health care system, the importance of accurate information as feedback mechanisms about its performance is necessary on many levels from the senior level management to service level managers for valid decision-making purposes. The implementation of dashboards is one way to remedy the problem of data overload by providing up-to-date, accurate, and concise information. As this health care system seeks to have an organized, systematic review mechanism in place, dashboards are being created in a variety of the hospital service departments to monitor performance indicators. The Infection Control Administration of this health care system is one that does not currently utilize a dashboard but seeks to implement one. ^ The purpose of this project is to research and design a clinical dashboard for the Infection Control Administration. The intent is that the implementation and usefulness of the clinical dashboard translates into improvement in the measurement of health care quality.^

THE IMPLEMENTATION OF FEDERAL FAMILY PLANNING POLICY: AN ANALYSIS OF FACTORS AFFECTING STATE EXPENDITURES, FISCAL YEARS 1976-1981 (WOMEN, BUDGET, POPULATION)

The purpose of this study was to analyze the implementation of national family planning policy in the United States, which was embedded in four separate statutes during the period of study, Fiscal Years 1976-81. The design of the study utilized a modification of the Sabatier and Mazmanian framework for policy analysis, which defined implementation as the carrying out of statutory policy. The study was divided into two phases. The first part of the study compared the implementation of family planning policy by each of the pertinent statutes. The second part of the study identified factors that were associated with implementation of federal family planning policy within the context of block grants.^ Implemention was measured here by federal dollars spent for family planning, adjusted for the size of the respective state target populations. Expenditure data were collected from the Alan Guttmacher Institute and from each of the federal agencies having administrative authority for the four pertinent statutes, respectively. Data from the former were used for most of the analysis because they were more complete and more reliable.^ The first phase of the study tested the hypothesis that the coherence of a statute is directly related to effective implementation. Equity in the distribution of funds to the states was used to operationalize effective implementation. To a large extent, the results of the analysis supported the hypothesis. In addition to their theoretical significance, these findings were also significant for policymakers insofar they demonstrated the effectiveness of categorical legislation in implementing desired health policy.^ Given the current and historically intermittent emphasis on more state and less federal decision-making in health and human serives, the second phase of the study focused on state level factors that were associated with expenditures of social service block grant funds for family planning. Using the Sabatier-Mazmanian implementation model as a framework, many factors were tested. Those factors showing the strongest conceptual and statistical relationship to the dependent variable were used to construct a statistical model. Using multivariable regression analysis, this model was applied cross-sectionally to each of the years of the study. The most striking finding here was that the dominant determinants of the state spending varied for each year of the study (Fiscal Years 1976-1981). The significance of these results was that they provided empirical support of current implementation theory, showing that the dominant determinants of implementation vary greatly over time. ^

Development and Implementation of the Use of Optically Stimulated Luminescent Detectors in the Radiological Physics Center Anthropomorphic Quality Assurance Phantoms

The Radiological Physics Center (RPC) uses both on-site and remote reviews to credential institutions for participation in clinical trials. Anthropomorphic quality assurance (QA) phantoms are one tool the RPC uses to remotely audit institutions, which include thermoluminescent dosimeters (TLDs) and radiochromic film. The RPC desires to switch from TLD as the absolute dosimeter in the phantoms, to optically stimulated luminescent dosimeters (OSLDs), but a problem lies in the angular dependence exhibited by the OSLD. The purpose of this study was to characterize the angular dependence of OSLD and establish a correction factor if necessary, to provide accurate dosimetric measurements as a replacement for TLD in the QA phantoms. A 10 cm diameter high-impact polystyrene spherical phantom was designed and constructed to hold an OSLD to study the angular response of the dosimeter under the simplest of circumstances for both coplanar and non-coplanar treatment deliveries. OSLD were irradiated in the spherical phantom, and the responses of the dosimeter from edge-on angles were normalized to the response when irradiated with the beam incident normally on the surface of the dosimeter. The average normalized response was used to establish an angular correction factor for 6 MV and 18 coplanar treatments, and for 6 MV non-coplanar treatments specific to CyberKnife. The RPC pelvic phantom dosimetry insert was modified to hold OSLD, in addition to the TLD, adjacent to the planes of film. Treatment plans of increasing angular beam delivery were developed, three in Pinnacle v9.0 (4-field box, IMRT, and VMAT) and one in Accuray’s MultiPlan v3.5.3 (CyberKnife). The plans were delivered to the pelvic phantom containing both TLD and OSLD in the target volume. The pelvic phantom was also sent to two institutions to be irradiated as trials, one delivering IMRT, and the other a CyberKnife treatment. For the IMRT deliveries and the two institution trials, the phantom also included film in the sagittal and coronal planes. The doses measured from the TLD and OSLD were calculated for each irradiation, and the angular correction factors established from the spherical phantom irradiations were applied to the OSLD dose. The ratio of the TLD dose to the angular corrected OSLD dose was calculated for each irradiation. The corrected OSLD dose was found to be within 1% of the TLD measured dose for all irradiations, with the exception of the in-house CyberKnife deliveries. The films were normalized to both TLD measured dose and the corrected OSLD dose. Dose profiles were obtained and gamma analysis was performed using a 7%/4 mm criteria, to compare the ability of the OSLD, when corrected for the angular dependence, to provide equivalent results to TLD. The results of this study indicate that the OSLD can effectively be used as a replacement for TLD in the RPC’s anthropomorphic QA phantoms for coplanar treatment deliveries when a correction is applied for the dosimeter’s angular dependence.