...world experimental data very well. There are many systems in which there is no possible way of getting data about them, and so we must turn to computational methods. One example of this is looking at transition states, which in the real world may only exist for fractions of a second, however with the help of computational methods; we are able to investigate them easier, cheaper and quicker. There are many methods for computational chemistry experiments, however in this paper we will be focusing on how density functional theories (DFT) has impacted the chemistry community. The review will show how DFT started as an alternative to Schrodinger wave function methods, with simulated homogeneous electron gases, and moved on to be non-local, including other short and long range potentials and also combining empirical data to improve on the functionals. How DFT has its strengths and weaknesses and what is a challenge for DFT and a discussion on how to overcome these. We will then go on to look at more recent pieces of research and how they contribute to the wealth of information. Roots of DFT Density functional theory and computational chemistry in general has its roots starting with the work done by Erwin Schrödinger in 19261, which gave the equation, assuming the Born-Oppenheimer...
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...www.afm-journal.de www.MaterialsViews.com FULL PAPER A Core-Shell Nanoporous Pt-Cu Catalyst with Tunable Composition and High Catalytic Activity Xingbo Ge, Luyang Chen, Jianli Kang, Takeshi Fujita, Akihiko Hirata, Wei Zhang, Jianhua Jiang, and Mingwei Chen* Pt catalyst loading.[1] It has been found that alloying Pt with transition metals (such as Ni, Co, Rh, Fe, etc) can effectively decrease the Pt loading by enhancing both the catalytic activity and utilization of Pt.[2–15] Experimental and theoretical investigations have suggested that Ptbased bimetallic catalysts with a thin Ptskin surface (even a Pt monolayer[16]) and a Pt-M (M = Ni, Co, Fe, etc.) core is an ideal structure for ORR because the modification of the d-band center of surface Pt atoms, caused by the underneath alloying effect, can enhance the catalysis.[17,18] Dealloying has been proved to be an effective approach for fabricating the core-shell structured bimetallic catalysts in the form of nanoparticles because the selective etching can remove the less-noble transition metals and naturally form a Pt passivated surface.[19–22] Compared to extensive studies of Pt-Ni,[13–15] Pt-Co,[6,12] Pt-Fe[9] bimetallic catalysts, the Pt-Cu system has not been paid too much attention, particularly, for the application as an advanced catalyst for ORR. Machado et al. first studied the ORR activity of Pt with sub-monolayer Cu ad-atoms on surface. The Cu ad-atoms were found to show a strong inhibition on ORR of Pt in acid media...
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...Review Paper Inulin - a versatile polysaccharide with multiple pharmaceutical and food chemical uses. Thomas Barclaya, Milena Ginic-Markovica, Peter Cooperb,c, Nikolai Petrovskyc,d a Flinders University, Adelaide, Australia 5042 Cancer Research Laboratory, ANU Medical School at the Canberra Hospital, Australian National University, Canberra, Australia 2605 c Vaxine Pty Ltd, Flinders Medical Centre, Adelaide Australia 5042 d Department of Endocrinology, Flinders Medical Centre, Adelaide, Australia 5042 b Received: 27 August 2010 Accepted: 10 October 2010 ABSTRACT á-D-glucopyranosyl-[â-D-fructofuranosyl](n-1)-D-fructofuranoside, commonly referred to as inulin, is a natural plant-derived polysaccharide with a diverse range of food and pharmaceutical applications. It is used by the food industry as a soluble dietary fibre and fat or sugar replacement, and in the pharmaceutical industry as a stabiliser and excipient. It can also be used as a precursor in the synthesis of a wide range of compounds. New uses for inulin are constantly being discovered, with recent research into its use for slow-release drug delivery. Inulin, when in a particulate form, possesses anti-cancer and immune enhancing properties. Given its increasing importance to industry, this review explains how inulin's unique physico-chemical properties bestow it with many useful pharmaceutical applications. KEY WORDS: Inulin, polysaccharide, fructose, excipient, vaccine, adjuvant INTRODUCTION ...
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...VINCENNES UNIVERSITY CATALOG Vol. LXIX August, 2010 No. 61 A COMPREHENSIVE TWO-YEAR COLLEGE OFFERING ASSOCIATE DEGREES IN THE LIBERAL ARTS, SCIENCES, EDUCATION, ENGINEERING, AND TECHNOLOGY AND OFFERING BACCALAUREATE DEGREES IN SPECIALIZED AREAS Accreditation The North Central Association of Colleges and Schools 30 North LaSalle Street, Suite 2400, Chicago, IL 60602 (312) 263-0456 www.ncacihe.org FAX 312-263-7462 Accreditation Review Council on Education in Surgical Technology and Surgical Assisting American Bar Association American Board of Funeral Service Education American Health Information Management Association Association of Collegiate Business Schools and Programs Commission on Accreditation of Allied Health Educational Programs Commission on Accreditation in Physical Therapy Education Federal Aviation Administration Higher Education Coordinating Board of the State of Washington Indiana State Board of Nursing Joint Review Committee on Education In Radiologic Technology National Alliance of Concurrent Enrollment Partnerships National Association of Schools of Art and Design National Association of Schools of Theatre National League for Nursing Accrediting Commission Printing Industries of America, Inc. Approved for Veterans Membership The American Association of Community Colleges Aviation Technician Education Council The Council of North Central Two Year Colleges The Higher Education Transfer Alliance The National Academic Advising Association The North Central Association...
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...Molecules 2014, 19, 6524-6533; doi:10.3390/molecules19056524 OPEN ACCESS molecules ISSN 1420-3049 www.mdpi.com/journal/molecules Communication A Simple Hydrophilic Palladium(II) Complex as a Highly Efficient Catalyst for Room Temperature Aerobic Suzuki Coupling Reactions in Aqueous Media Mengping Guo 1,2,*, Shiwen Liu 1,2, Xiuling Zhou 1, Meiyun Lv 1, Sanbao Chen 1 and Daoan Xiao 1 1 2 Institue of Coordination Catalysis, College of Chemistry and Bio-Engineering, Yichun University, Yichun 336000, China; E-Mails: liushiwen320721@163.com (S.L.); 13879593114@163.com (X.Z.); lvmeiyun2005@163.com (M.L.); 333csb@163.com (S.C.); xiaodaoan2006@163.com (D.X.) Engineering Center of Jiangxi University for Lithium Energy, Yichun University, Yichun 336000, China * Author to whom correspondence should be addressed; E-Mail: guomengping65@163.com; Tel./Fax: +86-0795-320-0535. Received: 8 April 2014; in revised form: 19 May 2014 / Accepted: 19 May 2014 / Published: 21 May 2014 Abstract: A study on room temperature Suzuki cross-coupling in an aqueous medium was carried out using a simple hydrophilic palladium (II) complex, trans-PdCl2(NH2CH2COOH)2 as catalyst in the presence of K2CO3 in air. This approach with a comparatively inexpensive and hydrophilic catalyst, mild reaction condition and aqueous media exhibits excellent catalytic activity towards the Suzuki coupling of aryl bromides and arylboronic acids, and good yields were obtained in the Suzuki coupling of activated aryl chlorides....
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...Voort et al. Vanadium metal–organic frameworks: structures and applications NJC PERSPECTIVE Published on 04 November 2013. Downloaded by American University of Beirut on 07/11/2014 07:39:04. View Article Online View Journal | View Issue Cite this: New J. Chem., 2014, 38, 1853 Vanadium metal–organic frameworks: structures and applications Pascal Van Der Voort,*a Karen Leus,a Ying-Ya Liu,a Matthias Vandichel,b Veronique Van Speybroeck,b Michel Waroquierb and Shyam Biswasa This perspective review paper describes the V-containing metal–organic frameworks that have been developed since the first systematic reports on MOFs almost 15 years ago. These hybrid crystalline materials, containing V(III) or V(IV) as metal nodes, show interesting behavior in oxidation catalysis and gas sorption. A significant amount of papers has appeared on the use of these structures in gas (hydrocarbon, CO2) separation. Promising future research and development of V-MOFs is suggested. Received (in Montpellier, France) 20th September 2013, Accepted 1st November 2013 DOI: 10.1039/c3nj01130e www.rsc.org/njc Introduction While MOFs based on divalent metals (Zn2+, Cu2+) have received much attention in the literature, fewer papers have appeared on trivalent or tetravalent metals in MOFs. And amongst these, the reported studies on vanadium MOFs are very rare. This is surprising, considering the wide range of clusters and complexes that can be formed with vanadium nodes. a Dept. of Inorganic...
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... Economics (DE), and Management (DM), and was elevated to the College of Economics and Management from the merger of IADA with the Agricultural Credit and Cooperative Studies and the Agrarian Reform Institute in 1978. At present, CEM is composed of three departments – the Department of Agricultural Economics, the Department of Economics and the Department of Agribusiness Management. The college sees itself as a center of excellence in undergraduate and graduate instruction, research and extension in economics, agricultural and applied economics, and agribusiness management in Asia. It envisions to be an institution of higher learning that can serve as an active catalyst for economic and social transformation. Its two-fold mission is to produce graduates and future leaders with strong training in economics, agricultural and applied economics, and in agribusiness management for the challenges of economic growth and development under a competitive global setting; and to engage in development-oriented research, policy advocacy and extension services that would promote efficiency, equity, competitiveness and environmental sustainability of economic activities. UNDERGRADUATE PROGRAMS Bachelor of Science in Agribusiness Management This program was...
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...ARTICLES PUBLISHED ONLINE: 15 DECEMBER 2014 | DOI: 10.1038/NCHEM.2131 Copper-catalysed selective hydroamination reactions of alkynes Shi-Liang Shi and Stephen L. Buchwald* The development of selective reactions that utilize easily available and abundant precursors for the efficient synthesis of amines is a long-standing goal of chemical research. Despite the centrality of amines in a number of important research areas, including medicinal chemistry, total synthesis and materials science, a general, selective and step-efficient synthesis of amines is still needed. Here, we describe a set of mild catalytic conditions utilizing a single copper-based catalyst that enables the direct preparation of three distinct and important amine classes (enamines, α-chiral branched alkylamines and linear alkylamines) from readily available alkyne starting materials with high levels of chemo-, regio- and stereoselectivity. This methodology was applied to the asymmetric synthesis of rivastigmine and the formal synthesis of several other pharmaceutical agents, including duloxetine, atomoxetine, fluoxetine and tolterodine. C omplex organic molecules play a crucial role in the study and treatment of disease. The extent to which they can be utilized in these endeavours depends on the efficient and selective chemical methods for their construction1. Amines are widely represented in biologically active natural products and medicines2 (a small selection of which are shown in Fig. 1a). Consequently, the selective...
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...1 1 Fundamentals of Semiconductor Electrochemistry and Photoelectrochemistry Krishnan Rajeshwar The University of Texas at Arlington, Arlington, Texas 1.1 1.2 1.3 1.3.1 1.3.2 1.3.3 1.3.4 1.4 1.4.1 1.4.2 1.4.3 1.5 1.5.1 1.5.2 1.5.3 1.5.4 1.5.5 1.6 1.7 1.7.1 1.7.2 1.7.3 1.7.4 1.7.5 Introduction and Scope . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Electron Energy Levels in Semiconductors and Energy Band Model . The Semiconductor–Electrolyte Interface at Equilibrium . . . . . . . . The Equilibration Process . . . . . . . . . . . . . . . . . . . . . . . . . . . . . The Depletion Layer . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Mapping of the Semiconductor Band-edge Positions Relative to Solution Redox Levels . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Surface States and Other Complications . . . . . . . . . . . . . . . . . . . Charge Transfer Processes in the Dark . . . . . . . . . . . . . . . . . . . . Current-potential Behavior . . . . . . . . . . . . . . . . . . . . . . . . . . . . Dark Processes Mediated by Surface States or by Space Charge Layer Recombination . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Rate-limiting Steps in Charge Transfer Processes in the Dark . . . . . Light Absorption by the Semiconductor Electrode and Carrier Collection . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Light Absorption...
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...Sri Lankan Journal of Human Resource Management Sri Lankan Journal of Human Resource Management Vol.2, No.1 2008 Sharing the Pie: Trade Unionism and Industrial Relations in Multinationals in Bangladesh Monowar Hossain Mahmood East West University Bangladesh Abstract Using the ‘convergence-divergence’ thesis as the baseline for the study of industrial relations and trade union activities in multinational subsidiaries, the present study tried to investigate extent of the trade union activities and IR practices of MNCs in a developing country context, i.e. Bangladesh, as well as influence of the MNCs on trade unions and IR activities within the existing social and economic contexts. The study revealed that comparative power dominance of multinationals over the host country industrial relations actors emerge as the vital factor in employer-union bargaining process, as well as their capacity to manipulate the existing bargaining process also helped them to implement their desired practices in Bangladesh. However, multinationals were not in confronting mode at all the circumstances, but their potential lobbying power created difficulties for the employees and the trade unions to develop countervailing power in the collective bargaining process and IR activities. Keywords: Convergence-Divergence, Bangladesh, Multinationals, Trade Unions Introduction Empirical studies of international human resource management (IHRM) often reveal that industrial relations practices...
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...Transforming Lives Communities The Nation …One Student at a Time Disclaimer Academic programmes, requirements, courses, tuition, and fee schedules listed in this catalogue are subject to change at any time at the discretion of the Management and Board of Trustees of the College of Science, Technology and Applied Arts of Trinidad and Tobago (COSTAATT). The COSTAATT Catalogue is the authoritative source for information on the College’s policies, programmes and services. Programme information in this catalogue is effective from September 2010. Students who commenced studies at the College prior to this date, are to be guided by programme requirements as stipulated by the relevant department. Updates on the schedule of classes and changes in academic policies, degree requirements, fees, new course offerings, and other information will be issued by the Office of the Registrar. Students are advised to consult with their departmental academic advisors at least once per semester, regarding their course of study. The policies, rules and regulations of the College are informed by the laws of the Republic of Trinidad and Tobago. iii Table of Contents PG 9 PG 9 PG 10 PG 11 PG 11 PG 12 PG 12 PG 13 PG 14 PG 14 PG 14 PG 14 PG 15 PG 17 PG 18 PG 20 PG 20 PG 20 PG 21 PG 22 PG 22 PG 22 PG 23 PG 23 PG 23 PG 23 PG 24 PG 24 PG 24 PG 24 PG 25 PG 25 PG 25 PG 26 PG 26 PG 26 PG 26 PG 26 PG 26 PG 27 PG 27 PG 27 PG 27 PG 27 PG 27 PG 28 PG 28 PG 28 PG 28 PG 28 PG 33 PG 37 Vision Mission President’s...
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...during a different academic year should consult their faculty to ensure they are following the correct program map. i Message from President Tim McTiernan I am delighted to welcome you to the University of Ontario Institute of Technology (UOIT), one of Canada’s most modern and dynamic university communities. We are a university that lives by three words: challenge, innovate and connect. You have chosen a university known for how it helps students meet the challenges of the future. We have created a leading-edge, technology-enriched learning environment. We have invested in state-of-the-art research and teaching facilities. We have developed industry-ready programs that align with the university’s visionary research portfolio. UOIT is known for its innovative approaches to learning. In many cases, our undergraduate and graduate students are working alongside their professors on research projects and gaining valuable hands-on learning, which we believe is integral in preparing you to lead and succeed. I encourage you to take advantage of these opportunities to become the best you can be. We also invite our students to connect to the campus and the neighbouring communities. UOIT students enjoy a stimulating campus life experience that includes a wide variety of clubs, cultural and community events. We are proud of our outstanding recreational...
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...Computational Condensed Matter 4 (2015) 32e39 Contents lists available at ScienceDirect Computational Condensed Matter journal homepage: http://ees.elsevier.com/cocom/default.asp Regular article Putting DFT to the trial: First principles pressure dependent analysis on optical properties of cubic perovskite SrZrO3 Ghazanfar Nazir a, b, *, Afaq Ahmad b, Muhammad Farooq Khan a, Saad Tariq b a b Department of Physics and Graphene Research Institute, Sejong University, Seoul 143-747, South Korea Centre of Excellence in Solid State Physics, University of the Punjab, Lahore, Pakistan a r t i c l e i n f o a b s t r a c t Article history: Received 8 July 2015 Received in revised form 21 July 2015 Accepted 27 July 2015 Available online 31 July 2015 Here we report optical properties for cubic phase Strontium Zirconate (SrZrO3) at different pressure values (0, 40, 100, 250 and 350) GPa under density functional theory (DFT) using Perdew-Becke-Johnson (PBE-GGA) as exchange-correlation functional. In this article we first time report all the optical properties for SrZrO3. The real and imaginary dielectric functions has investigated along with reflectivity, energy loss function, optical absorption coefficient, optical conductivity, refractive index and extinction coefficient under hydrostatic pressure. We demonstrated the indirect and direct bandgap behavior of SrZrO3 at (0) GPa and (40, 100, 250 and 350) GPa respectively. In addition, static dielectric...
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...specifically devoted to the science and technology of SPM. AFM and SFM have been also newsworthy items in Science and Nature in the past year [14••,15•–17•,18••,19]. An introduction to AFM is covered well in a recent issue of Current Opinion in Chemical Biology, which describes and illustrates the design and mode of operation of AFM [4••]. The AFM images sample surfaces by raster-scanning a sharp tip back and forth over the surface. The tip is on a cantilever that responds to height changes on the sample surface in a way that generates a topographical map of the surface. We build on this excellent introduction by presenting some of the many advances in SPM that have occurred since that review was written. (The accompanying images are from AFM research in the authors’ lab). Atomic force microscopy imaging Proteins Entropic brush...
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...McGraw-Hill Companies, Inc. All rights reserved. Printed in the United States of America. Except as permitted under the United States Copyright Act of 1976, no part of this publication may be reproduced or distributed in any form or by any means, or stored in a data base or retrieval system, without the prior written permission of the publisher. This book is printed on acid-free paper. 1 2 3 4 5 6 7 8 9 0 KGP/KGP 0 9 8 7 6 5 4 3 2 1 0 ISBN 0–07–237547–7 Vice president and editorial director: Kevin T. Kane Publisher: James M. Smith Sponsoring editor: Kent A. Peterson Editorial assistant: Jennifer L. Bensink Developmental editor: Shirley R. Oberbroeckling Senior marketing manager: Martin J. Lange Senior project manager: Jayne Klein Production supervisor: Laura Fuller Coordinator of freelance design: Michelle D. Whitaker Senior photo research coordinator: Lori Hancock Senior supplement coordinator: Audrey A. Reiter Compositor: Shepherd, Inc. Typeface: 10/12 Minion Printer: Quebecor Printing Book Group/Kingsport Freelance cover/interior designer: Elise Lansdon Cover image: © George Diebold/The Stock Market Photo research: Roberta Spieckerman Associates Colorplates: Colorplates 1–6, 8, 10: © David Harvey/Marilyn E. Culler, photographer; Colorplate 7: Richard Megna/Fundamental Photographs; Colorplate 9: © Alfred Pasieka/Science Photo Library/Photo Researchers, Inc.; Colorplate 11: From H. Black, Environ. Sci. Technol., 1996, 30, 124A. Photos courtesy D. Pesiri and W. Tumas, Los...
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