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Ins#Tute for Advanced Computa#Onal Science
Instute for Advanced Computaonal Science Robert J. Harrison, Director [email protected] 1 What is IACS? • A muldisciplinary instute with a focus on computaonal and data science • $20M endowment to support 3 endowed chairs and operaons (~$13M) • 12 core faculty, 32 affiliate faculty, 100+ students with plans to grow to 16+ core and 150+ students • Newly renovated space – ~6000 sq. ., 17 faculty offices, 45 students • Vision and mission to excel, lead and serve • Educaon and research without walls 2 IACS Organizaonal Chart Vision Our vision is to be an internaonally recognized center in data and computaonal science, having vibrant muldisciplinary research and educaon programs, with broad leadership and benefit across Stony Brook and SUNY, and with demonstrated economic benefit to New York State. 4 IACS Faculty and Community Community • Benefing from our instuonal Community and intellectual leadership, educaon and training, shared resources, and online materials Affiliated Affiliated faculty & students • Collaborators and strategic partners • Have full access to IACS resources and student awards/fellowships Core faculty and students Core • Faculty have 50% appointment in IACS with MOU • Fundamentals and applicaons of computaonal science 5 IACS Core Faculty - I • Alan Calder (astro. phys.) Deputy Director • Barbara Chapman (comp.sci.) • Rezaul Chowdhury (comp. sci.) • Marivi Fernández-Serra (cond. ma.) 6 IACS Core Faculty - II • Robert J. Harrison (chemistry) Director • Predrag KrsBć • Xiangmin Jiao (app. math.) • Marat Khairoutdinov (atmos. sci.) 7 IACS Core Faculty - III • Artem Oganov (materials) • Ma Reuter (math/chem. phys.) • Arnout van de Rijt (sociology) 8 IACS Research Themes Numerics and algorithms: Numerics and Jiao, Chowdhury, Harrison, (all) algorithms Materials and chemistry by design: Producvity Materials and Fernández-Serra, Oganov, KrsBć, and chemistry by Harrison, Reuter performance design Interdisciplinary faculty in Social sciences and humanies: foundaons and van de Rijt (and affiliates) applicaons of computaonal science Physical, env. -
Crystallography News British Crystallographic Association
Crystallography News British Crystallographic Association Issue No. 100 March 2007 ISSN 1467-2790 BCA Spring Meeting 2007 - Canterbury p8-17 Patrick Tollin (1938 - 2006) p7 The Z’ > 1 Phenomenon p18-19 History p21-23 Meetings of Interest p32 March 2007 Crystallography News Contents 2 . From the President 3 . Council Members 4 . BCA Letters to the Editor 5 Administrative Office, . Elaine Fulton, From the Editor 6 Northern Networking Events Ltd. 7 1 Tennant Avenue, Puzzle Corner College Milton South, . East Kilbride, Glasgow G74 5NA Scotland, UK Patrick Tollin (1938 - 2006) 8-17 Tel: + 44 1355 244966 Fax: + 44 1355 249959 . e-mail: [email protected] BCA 2007 Spring Meeting 16-17 . CRYSTALLOGRAPHY NEWS is published quarterly (March, June, BCA 2007 Meeting Timetable 18-19 September and December) by the British Crystallographic Association, . and printed by William Anderson and Sons Ltd, Glasgow. Text should The Z’ > 1 Phenomenon 20 preferably be sent electronically as MSword documents (any version - . .doc, .rtf or .txt files) or else on a PC disk. Diagrams and figures are most IUCr Computing Commission 21-23 welcome, but please send them separately from text as .jpg, .gif, .tif, or .bmp files. Items may include technical articles, news about people (e.g. History . 24-27 awards, honours, retirements etc.), reports on past meetings of interest to crystallographers, notices of future meetings, historical reminiscences, Groups .......................................................... 28-31 letters to the editor, book, hardware or software reviews. Please ensure that items for inclusion in the June 2007 issue are sent to the Editor to arrive Meetings . 32 before 25th April 2007. -
Discussion of the Surface Science of Quasicrystals Patricia Thiel
Discussion of the Surface Science of Quasicrystals Patricia Thiel To cite this version: Patricia Thiel. Discussion of the Surface Science of Quasicrystals. Philosophical Magazine, Taylor & Francis, 2008, 88 (13-15), pp.2123-2129. 10.1080/14786430802186973. hal-00513904 HAL Id: hal-00513904 https://hal.archives-ouvertes.fr/hal-00513904 Submitted on 1 Sep 2010 HAL is a multi-disciplinary open access L’archive ouverte pluridisciplinaire HAL, est archive for the deposit and dissemination of sci- destinée au dépôt et à la diffusion de documents entific research documents, whether they are pub- scientifiques de niveau recherche, publiés ou non, lished or not. The documents may come from émanant des établissements d’enseignement et de teaching and research institutions in France or recherche français ou étrangers, des laboratoires abroad, or from public or private research centers. publics ou privés. Philosophical Magazine & Philosophical Magazine Letters For Peer Review Only Discussion of the Surface Science of Quasicrystals Journal: Philosophical Magazine & Philosophical Magazine Letters Manuscript ID: TPHM-08-Mar-0086.R1 Journal Selection: Philosophical Magazine Date Submitted by the 30-Apr-2008 Author: Complete List of Authors: Thiel, Patricia; Iowa State University, Department of Chemistry Keywords: quasicrystals, surface physics Keywords (user supplied): quasicrystals, surface physics http://mc.manuscriptcentral.com/pm-pml Page 1 of 15 Philosophical Magazine & Philosophical Magazine Letters 1 2 3 Discussion of the Surface Science of Quasicrystals 4 5 6 7 8 Patricia A. Thiel 9 10 11 Ames Laboratory and Department of Chemistry, Iowa State University 12 13 Ames, IA 50011 USA 14 For Peer Review Only 15 16 17 18 19 20 Abstract. -
Hydrocarbon Dynamics in Microporous Catalysts
Hydrocarbon Dynamics in Microporous Catalysts Alexander James O’Malley Department of Chemistry, University College London (UCL) Supervisor: Professor C. R. A. Catlow Second Supervisor: Dr D. W. Lewis Thesis submitted for the degree of Doctor of Engineering 2015 1 I, Alexander James O’Malley, confirm that the work presented in this thesis is my own. Where information has been derived from other sources, I confirm that this has been indicated in the thesis. 2 I wish to dedicate this thesis to Sylvia Patricia O’Malley, Matthew ‘Romeo’ Rodrigues and Nelson Rodrigues, who are always in my thoughts. Also, to the parents and politicians who believe selective schools are necessary for academic children to flourish, you are incorrect. 3 Abstract The dynamics of hydrocarbons inside microporous zeolite catalysts are studied using neutron scattering methods and complementary molecular simulations, to investigate quantitatively a crucial component of industrial zeolite catalysis. The diffusion of longer n-alkanes in the siliceous analogue of ZSM-5, silicalite is modelled using state-of-the-art molecular dynamics (MD) simulations. The measured diffusivities show far improved agreement with quasielastic neutron scattering (QENS) experiments. Isobutane diffusion in silicalite is also modelled, giving good agreement with diffusion coefficients and jump diffusion parameters obtained by neutron spin-echo experiments. The simulations give interesting insights into preferred siting locations, contradicting previous studies of isobutane dynamics in the MFI structure due to the use of a more accurate framework model. Tandem QENS and MD studies of octane isomer diffusion in zeolite HY show a counterintuitive increase in diffusion with branching, due to alkane clustering in the faujasite supercage. -
Type II Halogen...Halogen Contacts Are Halogen Bonds
scientific commentaries Type II halogenÁÁÁhalogen contacts are halogen IUCrJ bonds ISSN 2052-2525 CHEMISTRYjCRYSTENG Pierangelo Metrangolo* and Giuseppe Resnati Laboratory of Nanostructured Fluorinated Materials of the Department of Chemistry, Materials and Chemical Engineering "Giulio Natta", Politecnico di Milano, Via L. Mancinelli 7, Milano, 20131, Italy Halogenated phenols (HPs) are naturally present in the marine environment (Gribble, 2010). They are also important man-made compounds owing to their chemical inertness and applications in many industrial processes. For instance, chlorinated phenols, e.g. 2,4,6-trichlorophenol and its isomers, have been routinely used as pesticides, bactericides Keywords: halogen bonds; halogenated phenols and fungicides, and a number of tribromophenols are commercially produced as flame retardants and wood preservatives. The carbon–halogen bond can be quite stable in the environment and HPs are recalcitrant molecules, widespread organic pollutants found in air, water, soil and sedi- ments (Shao et al., 2011). The HPs mentioned above have, in fact, been detected and quantified in blood from birds, fish and mammals, including humans. The retention of HPs by living organisms is related to their structural resemblance to the thyroid hormones 3,30,5,50-tetraiodo-l-thyroxin (thyroxine, T4) and 3,30,5-triiodo-l-thyronine (T3). In fact, para-andmeta-halophenols bind to some proteins such as transthyretin (TTR), thyroxin-binding globulin (TGB) and albumin (ALB), and the receptor affinity of o,o’-dihalophenols is remarkably high (Kitamura et al., 2008). To understand the recognition features of HPs at molecular level is thus of paramount importance as it may help to rationalize the adverse biological effects of HPs to which humans are commonly exposed. -
X-Ray Diffraction & Elemental Analysis Welcome
X-ray Diff raction & Elemental Analysis Featured Rigaku Journal Article 2 Welcome X-ray thin-fi lm measurement techniques VII. (Pole fi gure All of us who put The Bridge together wish our readers a happy holiday period as we end measurement) one year and begin another. In 2014 we will be adding some interesting new features to The Bridge that should be useful from a training and educational perspective. The AZX400 Sequential 2 This particular issue has a number of articles concerning thin fi lms, both their production WDXRF Spectrometer and their properties. The use of thin fi lms continues to play a big part in the advancement AZX400 Application Report of new materials and The Bridge is committed to highlighting areas involving thin fi lm Analysis of MTJ structures technology in our overall mission of keeping abreast of advances in materials analysis. Featured Application Note 3 Enjoy the newsletter. Chemical Bath for Copper Foil Surface Treatment A bridge is often used to symbolize a connection or link between two places, and thus we felt The Bridge would be the perfect name for our eNewsletter, as we hope that it will act Rigaku Conferences 4 as a vehicle for the transmission of ideas and information between Rigaku and interested readers around the world. Supermini200 Spectrometer 5 BioSAXS-1000 6 Customer in the Spotlight 6 The fi rst BioSAXS-1000, The University of Texas Medical And a bridge is a two-way Branch at Galveston, UTMB structure, a concept that we will keep in mind as we not The Adventures of Captain Nano 7 only provide information about Rigaku, but also report Scientifi c Book Review 8 on interesting research and the associated laboratories Training Classes 9 around the world, publish technical book reviews that might help our readers in Recent Scientifi c 10 Papers of Interest their work, and highlight general news topics that are of interest to many Material Analysis in the News 11 people involved in materials analysis. -
2019 Trustees' Annual Report and Financial Statements
Science Council Annual Report and Financial Statements For the year ended 31st December 2019 Registered Charity no. 1131661 1 Science Council Reference and administrative details Annual Report and Financial statements for the year ended 31st December 2019 Contents Page Title Page Number Reference and administrative details 2 Chair’s report 3-4 Chief Executive’s report 5-6 Board of Trustees’ Annual Report Structure, governance and management 7-16 Achievements, performance and plans for future periods 17-32 Financial review 33-35 Statement of Trustees’ responsibilities 36 Independent auditor’s report 37-39 Statement of financial activities 40 Balance sheet 41 Statement of cash flows 42 Notes to the financial statements 43-54 1 Science Council Reference and administrative details Annual Report and Financial statements for the year ended 31st December 2019 Reference and administrative details Registered Office Fora Space, 71 Central Street, London, EC1V 8AB Charity number 1131661 Bankers HSBC 39 Tottenham Court Road London W1T 2AR Accountants Excluserv Limited 1 Fore Street Avenue London EC2Y 9DT Legal advisers Bates Wells Braithwaite 10 Queen Street Place London EC4R 1BE Auditors Kreston Reeves LLP 37 St Margaret's Street Canterbury Kent CT1 2TU Website www.sciencecouncil.org 2 Science Council Board of Trustees’ Annual Report Financial statements for the year ended 31st December 2019 Chair’s report Welcome to the Science Council’s Annual Report 2019. As I write this, the government has announced sweeping measures to manage the impact of COVID-19. There is no doubt that the impact will be significant and long-lasting. In a time when it seems that evidence and scientific expertise have not always been used to inform public policy, it is encouraging that the UK government has stated that its strategy to minimise the spread is being informed by the science. -
The Avs 67Th International Symposium & Exhibition
THE AVS 67TH INTERNATIONAL SYMPOSIUM & EXHIBITION On behalf of the AVS, we invite you to submit an abstract to the AVS 67th International Symposium and Exhibition, which will be held October 24 – 29, 2021 in Charlotte, North Carolina. The AVS Symposium is the premier forum for the presentation and discussion of the science and technology of materials, interfaces, and processing. This year, the Symposium’s theme is “Advances in Interfacial Science for Energy and The Environment.” The challenges facing the development and implementation of new energy sources and solutions to outstanding environmental problems have never been more important. The AVS 67th Annual Symposium will highlight the emergent science and technology of materials and techniques for environmental applications and energy transformation. AVS 67 will be an ideal forum for presentation and discussion of your latest results and will provide many opportunities to connect with other engineers and scientists. A sampling of sessions that encompass this theme include: • Electronic and Photonic Devices for Energy Conversion and Storage • Bioenergy and Biomass Conversion • 2D Materials for Electrochemical, Energy, and Environmental Applications • Structural Characterization of Energy Materials • Analysis of Surfaces and Interfaces Related to Energy and the Environment • Astrochemistry and Surfaces for Space and Extreme Environments • Vacuum Technology for Fusion Research • Hybrid Nanomaterials Based on Biologically-Inspired Approaches • Advances in Heterogeneous Electrocatalysis • Atomic Layer Processing: Integration of Deposition and Etching for Advanced Material Processing • Environmental Interfaces • Catalysis at the Metal Oxide Interface • Pushing the Boundaries of Energy Transfer in Materials • MEMS Technology for Energy and Environment • Energy Efficient Nanoelectronics • Plasma-Engineered Materials and Interfaces for the Environment • Electronic Interfaces and Contacts In addition, we will feature programming on innovative topical areas. -
Title: Unexpected Stable Stoichiometries of Sodium Chlorides
Title: Unexpected stable stoichiometries of sodium chlorides Authors: Weiwei Zhang1, 2, *, Artem R. Oganov2, 3, 4*, Alexander F. Goncharov5,6, Qiang Zhu2, Salah Eddine Boulfelfel2, Andriy O. Lyakhov2, Elissaios Stavrou5, Maddury Somayazulu5, Vitali B. Prakapenka7, Zuzana Konôpková8 Affiliations: 1 Department of Applied Physics, China Agricultural University, Beijing, 100080, China. 2Department of Geosciences, Center for Materials by Design, and Institute for Advanced Computational Science, State University of New York, Stony Brook, NY 11794-2100, U.S.A. 3Moscow Institute of Physics and Technology, 9 Institutskiy Lane, Dolgoprudny city, Moscow Region, 141700, Russia 4School of Materials Science, Northwestern Polytechnical University, Xi'an,710072, China 5Geophysical Laboratory, Carnegie Institution of Washington, 5251 Broad Branch Road NW, Washington, D.C. 20015, U.S.A. 6Center for Energy Matter in Extreme Environments and Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, 350 Shushanghu Road, Hefei, Anhui 230031, China 7Center for Advanced Radiation Sources, University of Chicago, Chicago, Illinois 60637, U.S.A. 8Photon Science DESY, D-22607 Hamburg, Germany *To whom correspondence should be addressed. E-mail: [email protected], [email protected]. Abstract: Sodium chloride (NaCl), or rocksalt, is well characterized at ambient pressure. Due to the large electronegativity difference between Na and Cl atoms, it has highly ionic chemical bonding, with stoichiometry 1:1 dictated by charge balance, and B1-type crystal structure. Here, by combining theoretical predictions and diamond anvil cell experiments we show that new materials with different stoichiometries emerge at pressure as low as 20 GPa. Compounds such us Na3Cl, Na2Cl, Na3Cl2, NaCl3 and NaCl7 are theoretically stable and have unusual bonding and electronic properties. -
Livro De Resumos Livro De Resumos
LivroLivro dede ResumosResumos 12 a 17/Nov, 2017, Águas de Lindóia/SP, Brasil 1 Livro.indd 1 31/10/2017 15:39:53 Apoio Patrocínio 2 Livro.indd 2 31/10/2017 15:40:03 Sumário Apoio 2 Patrocínio 2 Boas Vindas 5 Comitê Organizador 7 Comitê Científico 7 Programa Científico 9 Domingo (12/11) 10 Segunda-feira (13/11) 10 Terça-feira (14/11) 13 Quarta-feira (15/11) 16 Quinta-feira (16/11) 17 Sexta-feira (17/11) 19 Resumo das Plenárias 20 Resumo das Palestras 32 Resumo das Comunicações Orais 71 Lista dos trabalhos apresentados na forma de painel 104 Segunda-feira (13/11) das 20h00 às 22h00 106 Terça-feira (14/11) das 20h00 às 22h00 113 Resumo das Painéis 119 Lista dos participantes 629 3 Livro.indd 3 31/10/2017 15:40:03 4 Livro.indd 4 31/10/2017 15:40:03 Boas Vindas: Sejam bem vindos ao XIX Simpósio Brasileiro de Química Teórica! Esta é a décima nona edição do SBQT (http://www.sbqt2017.if.usp.br) e ocorre no Hotel Majestic em Água de Lindoia no período de 12 a 17 de novembro de 2017. Neste evento reunimos cerca de 380 participantes, o que representa uma parte considerável da comunidade de Química Teórica e Física Atômica e Molecular do Brasil. Esta edição envolve 57 instituições de ensino e pesquisa, com uma distribuição regional de 5% do Norte, 15% do Nordeste, 14% do Centro-Oeste, 63% do Sudeste e 14% do Sul. Sendo os seguintes estados do Sudeste os que têm mais participantes: São Paulo (27%), Minas Gerais (19%) e Rio de Janeiro (16%). -
Brief Newsletter from World Scientific October 2017
Brief Newsletter from World Scientific October 2017 World Scientific Publishing Proudly Presents Publication Paying Tribute to 1999 Nobel Laureate Ahmed Zewail Personal and Scientific Reminiscences Tributes to Ahmed Zewail Edited by: Majed Chergui (École Polytechnique Fédérale de Lausanne, Switzerland), Rudolph A Marcus (Caltech), John Meurig Thomas (Cambridge), Dongping Zhong (The Ohio State University, USA) This volume is a compilation of wonderful tributes to the late Ahmed Zewail (1946- 2016), who is widely considered the 'Father of Femtochemistry'. Largely composed of testimonies by friends and relatives of Zewail and outstanding scientists from around the world who have worked with or were affiliated with the Nobel laureate, this book further embellishes his reputation as an icon in the field of physical chemistry and the father of ultra fast electron-based methods. Individual contributions describe the author's own unique experience and personal relationship with Zewail and includes details of his scientific achievements and the stories surrounding them. Personal and Scientific Reminiscences collects accounts from some of the most important figures in the physical and chemical sciences to give us unique insight into the world and work of one of the greatest scientists of our time. A book not to be missed by students, practitioners and researchers working with chemistry, physical chemistry and physics as well as readers with an interest in the history of science. http://www.worldscientific.com/worldscibooks/10.1142/Q0128 Significant -
14Th International Ceramics Congress June 4-8/2018 Forum on New Materials June 10-14/2018
Astract Deadline • October 15, 2017 Perugia - Italy • June 4-14/2018 14th International Ceramics Congress June 4-8/2018 8th Forum on New Materials June 10-14/2018 www.cimtec-congress.org Benedetto Bonfigli, Porta Marzia in Perugia, XV sec. Invitation to Attend! CIMTEC 2018 - 14th International Conference on Modern Materials and Technologies - will be held in Peru- gia, Italy, June 4 to 14, 2018. CIMTEC 2018 will consist of the 14th International Ceramics Congress (June 4-8) and of the 8th Forum on New Materials (June 10-14), each of them including a number of Symposia, Special Sessions, and Conferences. As a major longstanding event for the international materials community, CIMTEC will again gather together a large and qualified audience of materials scientists, physicists, chemists and engineers and of experts of a wide range of the most demanding application areas of modern materials, from the molecular and nanoscales to large complex integrated systems. The National Research Council of Italy (CNR), the Italian National Agency for New Technology, Energy and the Environment (ENEA) will act as major endorsers of CIMTEC 2018 together with the World Academy of Ceramics (WAC), The International Ceramic Federation (ICF) and the International Union of the Materials Research Societies (IUMRS). The Chair, Co-Chairs and CIMTEC 2018 Committees invite you to foster the progress in the field by contrib- uting with your expertise to what promises to be a very comprehensive and exciting meeting, and to enjoy the immense unique artistic heritage and wonderful landscape of Umbria district. Pietro Vincenzini Co-Chairs CIMTEC 2018 General Chair CIMTEC Conferences Gary Messing National Research Council, Italy Penn State University, USA World Academy of Ceramics Takashi Goto Tohoku University, Japan International Ceramic Federation Robert P.H.