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IMS DOCUMENT TRN SIXTH INTERNATIONAL CONGRESS ON QUANTUM CHEMISTRY Jerusalem, Israel August 21-25,1988 PROGRAM CONTENTS Page Acknowledgement s Ill The Organizing Committee IV General Information V Social Program VII Program for Accompanying Persons VIII Travel and Accommodation IX Timetable X Congress Program XI Abstracts (Posters) 1-122 Index 123 J. II SIXTH INTERNATIONAL CONGRESS ON QUANTUM CHEMISTRY JERUSALEM, ISRAEL AUGUST 21-25, 1988 Under the auspices of: The International Academy of Quantum Molecular Science The Israel Academy of Sciences and Humanities Sponsored by: Bar Han University Israel National Council for Research and Development Tel Aviv University The Hebrew University of Jerusalem The Technion, Israel Institute of Technology The Weizmann Institute of Science Generously Supported by: The Baron Edmond de Rothschild Foundation Paris, France 0O0 III ISRAEL ORGANIZING COMMITTEE Michael Baer Soreq Nuclear Research Center, Yavneh Harold Basch Bar Ilan University, Ramat Gan Maurice Cohen, Chairman, Local Committee The Hebrew University of Jerusalem Robert B. Gerber The Hebrew University of Jerusalem Amiram Goldblum The Hebrew University of Jerusalem Amitai Halevi Technion - Israel Institute of Technology, Haifa Joshua Jortner, Chairman Tel Aviv University Uzi Kaldor Tel Aviv University Raphael D. Levine, Vice-Chairman The Hebrew University of Jerusalem Abraham Nitzan Tel Aviv University Ruben Pauncz, Honorary Chairman Technion - Israel Institute of Technology, Haifa Benjamin Scharf Ben Gurion University, Beer Sheva Moshe Shapiro The Ueizmann Institute of Science, Rehovot J. IV GENERAL INFORMATION CONGRESS VENUE The Hebrew University Campus, Givat Ram, Jerusalem. Please note that all plenary lectures will take place at the Wise Auditorium- The parallel Symposia will be in Maizer Building, Hall A & Hall B (adjacent to the Wise Auditorium). -
Transition Metal Complexes of Dicyanoacetylene
Louisiana State University LSU Digital Commons LSU Historical Dissertations and Theses Graduate School 1971 Transition Metal Complexes of Dicyanoacetylene: a Study of the Reaction Chemistry of Low Valence States of the Transition Metals, Platinum, Palladium, Nickel, Rhodium, and Iridium. Gregory Lloyd Mcclure Louisiana State University and Agricultural & Mechanical College Follow this and additional works at: https://digitalcommons.lsu.edu/gradschool_disstheses Recommended Citation Mcclure, Gregory Lloyd, "Transition Metal Complexes of Dicyanoacetylene: a Study of the Reaction Chemistry of Low Valence States of the Transition Metals, Platinum, Palladium, Nickel, Rhodium, and Iridium." (1971). LSU Historical Dissertations and Theses. 2001. https://digitalcommons.lsu.edu/gradschool_disstheses/2001 This Dissertation is brought to you for free and open access by the Graduate School at LSU Digital Commons. It has been accepted for inclusion in LSU Historical Dissertations and Theses by an authorized administrator of LSU Digital Commons. For more information, please contact [email protected]. 71-29,382 McCLURE, Gregory Lloyd, 1993- TRANSITION METAL COMPLEXES OF DICYANOACETYLENE: A STUDY OF THE REACTION CHEMISTRY OF LOW VALENCE STATES OF THE TRANSITION METALS, PLATINUM, PALLADIUM, NICKEL, RHODIUM, AND IRIDIUM. The Louisiana State University and Agricultural and Mechanical College, Ph.D., 1971 C hem i stry, inorgan ic University Microfilms, A XEROX Company , Ann Arbor. Michigan THIS DISSERTATION HAS BEEN MICROFILMED EXACTLY AS RECEIVED TRANSITION -
Ionization Photophysics and Spectroscopy of Dicyanoacetylene Sydney Leach, Martin Schwell, Gustavo A
Ionization photophysics and spectroscopy of dicyanoacetylene Sydney Leach, Martin Schwell, Gustavo A. Garcia, Yves Bénilan, Nicolas Fray, Marie-Claire Gazeau, François Gaie-Levrel, Norbert Champion, and Jean-Claude Guillemin Citation: The Journal of Chemical Physics 139, 184304 (2013); doi: 10.1063/1.4826467 View online: http://dx.doi.org/10.1063/1.4826467 View Table of Contents: http://scitation.aip.org/content/aip/journal/jcp/139/18?ver=pdfcov Published by the AIP Publishing This article is copyrighted as indicated in the article. Reuse of AIP content is subject to the terms at: http://scitation.aip.org/termsconditions. Downloaded to IP: 193.51.99.1 On: Wed, 05 Feb 2014 16:48:49 THE JOURNAL OF CHEMICAL PHYSICS 139, 184304 (2013) Ionization photophysics and spectroscopy of dicyanoacetylene Sydney Leach,1,a) Martin Schwell,2,a) Gustavo A. Garcia,3 Yves Bénilan,2 Nicolas Fray,2 Marie-Claire Gazeau,2 François Gaie-Levrel,3,b) Norbert Champion,1 and Jean-Claude Guillemin4 1LERMA UMR CNRS 8112, Observatoire de Paris-Meudon, 5 place Jules-Jansen, 92195 Meudon, France 2LISA UMR CNRS 7583, Université Paris-Est Créteil and Université Paris Diderot, Institut Pierre Simon Laplace, 61 Avenue du Général de Gaulle, 94010 Créteil, France 3Synchrotron SOLEIL, L’Orme des Merisiers, St. Aubin, B.P. 48, 91192 Gif-sur-Yvette Cedex, France 4Institut des Sciences Chimiques de Rennes, Ecole Nationale Supérieure de Chimie de Rennes, CNRS UMR 6226, 11 Allée de Beaulieu, CS 50837, 35708 Rennes Cedex 7, France (Received 17 June 2013; accepted 8 October 2013; published online 11 November 2013) Photoionization of dicyanoacetylene was studied using synchrotron radiation over the excitation range 8–25 eV, with photoelectron-photoion coincidence techniques. -
Polymerization of Dicyanoacetylene † ‡ ○ † ○ ■ ¶ § ■ § ■ Huiyang Gou,*, , , Li Zhu, , Haw-Tyng Huang, , Arani Biswas, , Derek W
Article pubs.acs.org/cm From Linear Molecular Chains to Extended Polycyclic Networks: Polymerization of Dicyanoacetylene † ‡ ○ † ○ ■ ¶ § ■ § ■ Huiyang Gou,*, , , Li Zhu, , Haw-Tyng Huang, , Arani Biswas, , Derek W. Keefer, , ∥ ◆ ⊥ † ‡ † ‡ † Brian L. Chaloux, , Clemens Prescher, Liuxiang Yang, , Duck Young Kim, , Matthew D. Ward, ■ # # ∇ ∥ § ■ ¶ □ Jordan Lerach, Shengnan Wang, Artem R. Oganov, , Albert Epshteyn, John V. Badding, , , , † and Timothy A. Strobel*, † Geophysical Laboratory, Carnegie Institution of Washington, Washington, DC 20015, United States ‡ Center for High Pressure Science and Technology Advanced Research, Beijing 100094, China § Department of Chemistry, The Pennsylvania State University, University Park, Pennsylvania 16802, United States ■ Materials Research Institute, The Pennsylvania State University, University Park, Pennsylvania 16802, United States ¶ Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, United States □ Department of Physics, The Pennsylvania State University, University Park, Pennsylvania 16802, United States ∥ Naval Research Laboratory, 4555 Overlook Avenue, SW, Washington, DC 20375, United States ⊥ Center for Advanced Radiation Sources, University of Chicago, Argonne, Illinois 60437, United States # Department of Geosciences, Center for Materials by Design, and Institute for Advanced Computational Science, State University of New York, Stony Brook, New York 11794-2100, United States ∇ Skolkovo Institute of Science and Technology, -
The Center for the Study of Terrestrial and Extraterrestrial Atmospheres (CSTEA) Dr
_ ; i •_ '. : .' _ ";¢ hi-__¸_:_7 NASA-CR-204199 The Center For The Study Of Terrestrial And Extraterrestrial Atmospheres (CSTEA) Dr. Arthur N. Thorpe, Director Dr. Vernon R. Morris, Deputy Director Funded By The National Aeronautics And Space Administration (NASA) NAGW 2950 Five-Year Report April 1992-December 1996 Howard University 2216 6th Street, NW Room 103 Washington, DC 20059 202-806-5172 202-806-4430 (FAX) URL Home Page: http://www.cstea.howard.edu e-mail: thorpe@ cstea.cstea.howard.edu TABLE OF CONTENTS CSTEA's Existence ... Then And Now 1 The CSTEA PIs ... Their Research And Students 6 Dr. Peter Bainum ... 7 Dr. Anand Batra ... 10 Dr. Robert Catchings ... 10 Dr. L. Y. Chiu ... 11 Dr. Balaram Dey ... 13 Dr. Joshua Halpern ... 14 Dr. Peter Hambright ... 20 Dr. Gary Harris ... 24 Dr. Lewis Klein ... 26 Dr. Cidambi Kumar ... 28 Dr. James Lindesay ... 29 Dr. Prabhakar Misra ... 32 Dr. Vernon Morris ... 35 Dr. Hideo Okabe ... 39 Dr. Steven Pollack ... 41 Dr. Steven Richardson ... 42 Dr. Yehuda Salu ... 43 Dr. Sonya Smith ... 45 Dr. Michael Spencer ... 46 Dr. George Morgenthaler ... 48 Five Year Report (April 1992-31 December 1996) Center for the Study of Terrestrial and Extraterrestrial Atmospheres (CSTEA) Dr. Arthur N. Thorpe, Director CSTEA's EXISTENCE ... THEN AND NOW The Center for the Study of Terrestrial and Extraterrestrial Atmospheres (CSTEA) was established in 1992 by a grant from the National Aeronautics and Space Administra- tion (NASA) Minority University Research and Education Division (MURED). Since CSTEA was first proposed in October of 1991 by Dr. William Gates, then Chairman of the Department of Physics at Howard University, it has become a world-class, comprehen- sive, nationally competitive university center for atmospheric research .. -
Advanced Current Collectors with Carbon Nanofoams for Electrochemically Stable Lithium—Sulfur Cells
nanomaterials Article Advanced Current Collectors with Carbon Nanofoams for Electrochemically Stable Lithium—Sulfur Cells Shu-Yu Chen 1 and Sheng-Heng Chung 1,2,* 1 Department of Materials Science and Engineering, National Cheng Kung University, No. 1, University Road, Tainan City 701, Taiwan; [email protected] 2 Hierarchical Green-Energy Materials Research Center, National Cheng Kung University, No. 1, University Road, Tainan City 701, Taiwan * Correspondence: [email protected] Abstract: An inexpensive sulfur cathode with the highest possible charge storage capacity is attractive for the design of lithium-ion batteries with a high energy density and low cost. To promote existing lithium–sulfur battery technologies in the current energy storage market, it is critical to increase the electrochemical stability of the conversion-type sulfur cathode. Here, we present the adoption of a carbon nanofoam as an advanced current collector for the lithium–sulfur battery cathode. The carbon nanofoam has a conductive and tortuous network, which improves the conductivity of the sulfur cathode and reduces the loss of active material. The carbon nanofoam cathode thus enables the development of a high-loading sulfur cathode (4.8 mg cm−2) with a high discharge capacity that approaches 500 mA·h g−1 at the C/10 rate and an excellent cycle stability that achieves 90% capacity retention over 100 cycles. After adopting such an optimal cathode configuration, we superficially coat the carbon nanofoam with graphene and molybdenum disulfide (MoS2) to amplify the fast charge transfer and strong polysulfide-trapping capabilities, respectively. The highest charge storage −1 Citation: Chen, S.-Y.; Chung, S.-H. -
The Neutral Photochemistry of Nitriles, Amines and Imines in the Atmosphere of Titan
The neutral photochemistry of nitriles, amines and imines in the atmosphere of Titan J.C. Loisonc,d, E. H´ebrarda,b, M. Dobrijevica,b,∗, K.M. Hicksonc,d, F. Caralpc,d, V. Huea,b, G. Gronoffe, O. Venotf, Y. Benilang aUniversit´ede Bordeaux, Laboratoire d'Astrophysique de Bordeaux, UMR 5804, F-33270 Floirac, France bCNRS, Laboratoire d'Astrophysique de Bordeaux, UMR 5804, F-33270, Floirac, France cUniversit´ede Bordeaux, Institut des Sciences Mol´eculaires, UMR 5255, F-33400 Talence, France dCNRS, Institut des Sciences Mol´eculaires, UMR 5255, F-33400 Talence, France eSSAI/NASA LaRC, Hampton, Va, USA fKatholieke Univ Leuven, Inst Sterrenkunde, B-3001 Louvain, Belgium gLaboratoire Interuniversitaire des Syst`emesAtmosph´eriques, UMR CNRS 7583, Universit´esParis Est Cr´eteil(UPEC) et Paris Diderot (UPD), Cr´eteil,France Abstract The photochemistry of N2 and CH4 in the atmosphere of Titan leads to a very rich chemistry which is not well understood. The aim of our study is to improve our understanding of the production of nitrogen compounds and to predict the abundances of those with high molar mass with better accuracy. We have made a careful investigation of the neutral nitrogen photochemistry to improve current chemical schemes including the most abundant species and the most efficient reactions. We also studied the propagation of uncertainties on rate constants in our model and determined the key reactions from a global sensitivity analysis. Our photochemical model contains 124 species, 60 of which are nitrogen con- taining compounds, and 1141 reactions. Our results are in reasonable agreement with Cassini/INMS data in the higher atmosphere but our model overestimates the mole fractions of several nitriles in the lower stratosphere. -
Large-Scale Synthesis of Carbon Nanomaterials by Catalytic Chemical Vapor Deposition: a Review of the Effects of Synthesis Parameters and Magnetic Properties
Materials 2010, 3, 4142-4174; doi:10.3390/ma3084142 OPEN ACCESS materials ISSN 1996–1944 www.mdpi.com/journal/materials Review Large-Scale Synthesis of Carbon Nanomaterials by Catalytic Chemical Vapor Deposition: A Review of the Effects of Synthesis Parameters and Magnetic Properties Xiaosi Qi 1, Chuan Qin 1, Wei Zhong 1,*, Chaktong Au 2,*, Xiaojuan Ye 1and Youwei Du 1 1 Nanjing National Laboratory of Microstructures and Jiangsu Provincial Laboratory for NanoTechnology, Nanjing University, Nanjing 210093, China; E-Mails: [email protected] (X.S.Q.); [email protected] (C.Q.); [email protected] (X.J.Y.); [email protected] (Y.W.D.) 2 Chemistry Department, Hong Kong Baptist University, Hong Kong, China * Authors to whom correspondence should be addressed; E-Mails: [email protected] (W.Z.); [email protected] (C.T.A.); Tel.: +86-25-83621200; Fax: +86-25-83595535. Received: 26 June 2010 / Accepted: 26 July 2010 / Published: 30 July 2010 Abstract: The large-scale production of carbon nanomaterials by catalytic chemical vapor deposition is reviewed in context with their microwave absorbing ability. Factors that influence the growth as well as the magnetic properties of the carbon nanomaterials are discussed. Keywords: carbon nanomaterials; catalytic chemical vapor deposition; magnetic properties; microwave absorbing ability 1. Introduction Since the landmark paper of Ijima [1], carbon nanotubes (CNTs) have been studied widely [2-4]. The unique physical and chemical properties of CNTs suggests that the materials can potentially be utilized in areas such as field emission display [5], microelectronic devices [6-12], hydrogen storage [13] and composite material additives [14]. -
SUPLEMENTARY INFORMATION Canonical and Explicitly-Correlated
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is © the Owner Societies 2021 SUPLEMENTARY INFORMATION Canonical and explicitly-correlated coupled cluster correlation energies of sub-kJ/mol accuracy via cost-effective hybrid-post-CBS extrapolation A.J.C. Varandas∗,y,z,{ yDepartment of Physics, Qufu Normal University, China zDepartment of Physics, Universidade Federal do Espírito Santo, 29075-910 Vitória, Brazil {Department of Chemistry, and Chemistry Centre, University of Coimbra, 3004-535 Coimbra, Portugal E-mail: [email protected] Table 1: Systems in TS-106 # in TS-106 Formula Name # in A24 + TS-106 1 CFN Cyanogen fluoride 25 2 CFN Isocyanogen fluoride 26 3 CF2 Singlet difluoromethylene 27 4 CF2O Carbonyl fluoride 28 Continued on next page 1 continued from previous page # in TS-106 Formula Name # in A24 + TS-106 5 CF4 Tetrafluoromethane 29 6 CHF Singlet fluoromethylene 30 7 CHFO Formyl fluoride 31 8 CHF3 Trifluoromethane 32 9 CHN Hydrogen cyanide 33 10 CHN Hydrogen isocyanide 34 11 CHNO Cyanic acid 35 12 CHNO Isocyanic acid 36 13 CHNO Formonitrile oxide 37 14 CHNO Isofulminic acid 38 15 CH2 Singlet methylene 39 16 CH2F2 Difluoromethane 40 17 CH2N2 Cyanamide 41 18 CH2N2 3H-Diazirine 42 19 CH2N2 Diazomethane 43 20 CH2O Formaldehyde 44 21 CH2O Hydroxymethylene 45 22 CH2O2 Dioxirane 46 23 CH2O2 Formic acid 47 ∗ 24 CH2O3 Performic acid 48 25 CH3F Fluoromethane 49 26 CH3N Methanimine 50 27 CH3NO Formamide 51 ∗ 28 CH3NO2 Methyl nitrite 52 Continued on next page 2 continued from previous page # in TS-106 Formula -
Polymerization of Dicyanoacetylene † ‡ ○ † ○ ■ ¶ § ■ § ■ Huiyang Gou,*, , , Li Zhu, , Haw-Tyng Huang, , Arani Biswas, , Derek W
Article pubs.acs.org/cm From Linear Molecular Chains to Extended Polycyclic Networks: Polymerization of Dicyanoacetylene † ‡ ○ † ○ ■ ¶ § ■ § ■ Huiyang Gou,*, , , Li Zhu, , Haw-Tyng Huang, , Arani Biswas, , Derek W. Keefer, , ∥ ◆ ⊥ † ‡ † ‡ † Brian L. Chaloux, , Clemens Prescher, Liuxiang Yang, , Duck Young Kim, , Matthew D. Ward, ■ # # ∇ ∥ § ■ ¶ □ Jordan Lerach, Shengnan Wang, Artem R. Oganov, , Albert Epshteyn, John V. Badding, , , , † and Timothy A. Strobel*, † Geophysical Laboratory, Carnegie Institution of Washington, Washington, DC 20015, United States ‡ Center for High Pressure Science and Technology Advanced Research, Beijing 100094, China § Department of Chemistry, The Pennsylvania State University, University Park, Pennsylvania 16802, United States ■ Materials Research Institute, The Pennsylvania State University, University Park, Pennsylvania 16802, United States ¶ Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, United States □ Department of Physics, The Pennsylvania State University, University Park, Pennsylvania 16802, United States ∥ Naval Research Laboratory, 4555 Overlook Avenue, SW, Washington, DC 20375, United States ⊥ Center for Advanced Radiation Sources, University of Chicago, Argonne, Illinois 60437, United States # Department of Geosciences, Center for Materials by Design, and Institute for Advanced Computational Science, State University of New York, Stony Brook, New York 11794-2100, United States ∇ Skolkovo Institute of Science and Technology, -
Nanowire Arrays and 3D Porous Conducting Networks for Li-Ion Battery Electrodes Written by Miao Tian Has Been Approved for the Department of Mechanical Engineering
Nanowire Arrays and 3D Porous Conducting Networks for Li-Ion Battery Electrodes by Miao Tian B.S., Xi’an Jiaotong University, China, 2007 M.S., University of Colorado at Boulder, 2010 A thesis Submitted to the Faculty of the Graduate School of the University of Colorado in partial fulfillment of the requirements for the degree of Doctor of Philosophy Department of Mechanical Engineering April 2014 This thesis entitled: Nanowire Arrays and 3D Porous Conducting Networks for Li-Ion Battery Electrodes written by Miao Tian has been approved for the Department of Mechanical Engineering (Professor Ronggui Yang, Chair) (Professor Se-Hee Lee) Date The final copy of this thesis has been examined by the signatories, and we Find that both the content and the form meet acceptable presentation standards Of scholarly work in the above mentioned discipline. Abstract Tian, Miao (Ph.D., Department of Mechanical Engineering) Nanowire Electrodes and 3D Porous Conducting Networks for Li-Ion Batteries Thesis directed by Associate Professor Ronggui Yang There have been growing interests in developing high-capacity, high-power, and long-cycle- life lithium-ion (Li-ion) batteries due to the increasing power requirements of portable electronics and electrical vehicles. Various efforts have been made to utilize nano-structured electrodes since they can improve the performance of Li-ion batteries compared to bulk materials in many ways: fast electrode reaction due to the large surface area, efficient volume-change accommodation due to the small size, and fast Li-ion transport along the nanoscale gaps. Among various nanostructures, nanowire arrays present an excellent candidate for high performance lithium-ion battery electrodes, which have attracted intensive research over the past few years. -
Elias Lectures Chemistry of Carbon Fullerenes Final 30Th
The inorganic chemistry of Carbon Carbon Nano tubes Graphite intercalated compounds Graphene Fullerenes In 1985, Harold Kroto (Sussex), Robert Curl and Richard Smalley, (Rice University,) discovered C 60 , and shortly thereafter came to discover the fullerenes. Kroto, Curl, and Smalley were awarded the 1996 Nobel Prize in Chemistry for their roles in the discovery of this class of H. Kroto R. Smalley molecules. C 60 and other fullerenes were later noticed occurring outside the laboratory (for example, in normal candle-soot).. Fullerenes An idea from outer space Kroto's special interest in red giant stars rich in carbon led to the discovery of the fullerenes. For years, he had had the idea that long- chained molecules of carbon could form near such giant stars. To mimic this special environment in a laboratory, Curl suggested contact with Smalley who had built an apparatus which could evaporate and analyze almost any material with a laser beam. During the crucial week in Houston in 1985 the Nobel laureates, together with their younger co- workers J. R. Heath and J. C. O'Brien, starting from graphite, managed to produce clusters of carbon consisting mainly of 60 or 70 carbon atoms. These clusters proved to be stable and more interesting than long-chained molecules of carbon. Two questions immediately arose. How are these clusters built? Does a new form of carbon exist besides the two well-known The read-out from the mass spectrometer shows forms graphite and diamond? how the peaks corresponding to C 60 and C70 become more distinct when the experimental conditions are optimized.