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Solid-State NMR Techniques for the Structural Characterization of Cyclic Aggregates Based on Borane–Phosphane Frustrated Lewis Pairs
molecules Review Solid-State NMR Techniques for the Structural Characterization of Cyclic Aggregates Based on Borane–Phosphane Frustrated Lewis Pairs Robert Knitsch 1, Melanie Brinkkötter 1, Thomas Wiegand 2, Gerald Kehr 3 , Gerhard Erker 3, Michael Ryan Hansen 1 and Hellmut Eckert 1,4,* 1 Institut für Physikalische Chemie, WWU Münster, 48149 Münster, Germany; [email protected] (R.K.); [email protected] (M.B.); [email protected] (M.R.H.) 2 Laboratorium für Physikalische Chemie, ETH Zürich, 8093 Zürich, Switzerland; [email protected] 3 Organisch-Chemisches Institut, WWU Münster, 48149 Münster, Germany; [email protected] (G.K.); [email protected] (G.E.) 4 Instituto de Física de Sao Carlos, Universidad de Sao Paulo, Sao Carlos SP 13566-590, Brazil * Correspondence: [email protected] Academic Editor: Mattias Edén Received: 20 February 2020; Accepted: 17 March 2020; Published: 19 March 2020 Abstract: Modern solid-state NMR techniques offer a wide range of opportunities for the structural characterization of frustrated Lewis pairs (FLPs), their aggregates, and the products of cooperative addition reactions at their two Lewis centers. This information is extremely valuable for materials that elude structural characterization by X-ray diffraction because of their nanocrystalline or amorphous character, (pseudo-)polymorphism, or other types of disordering phenomena inherent in the solid state. Aside from simple chemical shift measurements using single-pulse or cross-polarization/magic-angle spinning NMR detection techniques, the availability of advanced multidimensional and double-resonance NMR methods greatly deepened the informational content of these experiments. In particular, methods quantifying the magnetic dipole–dipole interaction strengths and indirect spin–spin interactions prove useful for the measurement of intermolecular association, connectivity, assessment of FLP–ligand distributions, and the stereochemistry of adducts. -
TBTK: a Quantum Mechanics Software Development Kit
View metadata, citation and similar papers at core.ac.uk brought to you by CORE provided by Copenhagen University Research Information System TBTK A quantum mechanics software development kit Bjornson, Kristofer Published in: SoftwareX DOI: 10.1016/j.softx.2019.02.005 Publication date: 2019 Document version Publisher's PDF, also known as Version of record Document license: CC BY Citation for published version (APA): Bjornson, K. (2019). TBTK: A quantum mechanics software development kit. SoftwareX, 9, 205-210. https://doi.org/10.1016/j.softx.2019.02.005 Download date: 09. apr.. 2020 SoftwareX 9 (2019) 205–210 Contents lists available at ScienceDirect SoftwareX journal homepage: www.elsevier.com/locate/softx Original software publication TBTK: A quantum mechanics software development kit Kristofer Björnson Niels Bohr Institute, University of Copenhagen, Juliane Maries Vej 30, DK–2100, Copenhagen, Denmark article info a b s t r a c t Article history: TBTK is a software development kit for quantum mechanical calculations and is designed to enable the Received 7 August 2018 development of applications that investigate problems formulated on second-quantized form. It also Received in revised form 21 February 2019 enables method developers to create solvers for tight-binding, DFT, DMFT, quantum transport, etc., that Accepted 22 February 2019 can be easily integrated with each other. Both through the development of completely new solvers, Keywords: as well as front and back ends to already well established packages. TBTK provides data structures Quantum mechanics tailored for second-quantization that will encourage reusability and enable scalability for quantum SDK mechanical calculations. C++ ' 2019 The Author. -
Oral Abstracts
1734-A-1902 Model systems for heterogeneous catalysts at the atomic level Hans-Joachim Freund1 1 Fritz-Haber-Institut der Max-Planck-Gesellschaft Our understanding of catalysis, and in particular heterogeneous catalysis, is to a large extent based on the investigation of model systems. Increasing the complexity of the models towards oxide supported nanoparticles, resembling a real disperse metal catalyst, allows one to catch in the model some of the important aspects that cannot be covered by metal or oxide single crystals per se. The main purpose of our studies is to provide conceptual insight into questions concerned with a variety of topics in catalysis, including support nanoparticle interaction, reactivity at the particle-support interface, strong metal support interaction, reactions in confined space and development of new instrumentation for surface science studies. The talk will address some of those issues. 1 1773-A-1902 Special metallic gasket sealing for the non-circular profile flanges Gao-Yu Hsiung1 1 NSRRC, Hsinchu, Taiwan Various types of the metallic gaskets for the non-circular profile flanges and the potential applications will be introduced. The sealing surface of flange is flat to accommodate the special metallic gasket with knife edges for the sealing. Both the flange and gasket are made of aluminum alloys and produced by the oil-free Ethanol-CNC-machining process that any non-circular profile, e. g. race-track, rectangular, key-hole, etc., flanges can be made. All the flanges and gaskets after oil-free machining can be assembled immediately without any chemical cleaning. The quality of ultrahigh vacuum at pressure < 20 nPa after vacuum baking has been approved. -
An Overview on the Libxc Library of Density Functional Approximations
An overview on the Libxc library of density functional approximations Susi Lehtola Molecular Sciences Software Institute at Virginia Tech 2 June 2021 Outline Why Libxc? Recap on DFT What is Libxc? Using Libxc A look under the hood Wrapup GPAW 2021: Users' and Developers' Meeting Susi Lehtola Why Libxc? 2/28 Why Libxc? There are many approximations for the exchange-correlation functional. But, most programs I ... only implement a handful (sometimes 5, typically 10-15) I ... and the implementations may be buggy / non-standard GPAW 2021: Users' and Developers' Meeting Susi Lehtola Why Libxc? 3/28 Why Libxc, cont'd This leads to issues with reproducibility I chemists and physicists do not traditionally use the same functionals! Outdated(?) stereotype: B3LYP vs PBE I how to reproduce a calculation performed with another code? GPAW 2021: Users' and Developers' Meeting Susi Lehtola Why Libxc? 4/28 Why Libxc, cont'd The issue is compounded by the need for backwards and forwards compatibility: how can one I reproduce old calculations from the literature done with a now-obsolete functional (possibly with a program that is proprietary / no longer available)? I use a newly developed functional in an old program? GPAW 2021: Users' and Developers' Meeting Susi Lehtola Why Libxc? 5/28 Why Libxc, cont'd A standard implementation is beneficial! I no need to keep reinventing (and rebuilding) the wheel I use same collection of density functionals in all programs I new functionals only need to be implemented in one place I broken/buggy functionals only need to be fixed in one place I same implementation can be used across numerical approaches, e.g. -
Report of Engineer's Committee on Three Mile Island
$e 0 C' 0 UNITED STATES NUCLEAR REGULATORY COMMISSION I ANNOUNCEMENT NO. 37 DATE: April 14, 1980 TO: Office Directors SUBJECT: REPORT OF ENGINEER'S COMMITTEE ON THREE MILE ISLAND The American Society of Mechanical Engineers has made available the attached report: " A REVIEW OF THE "REPORT OF THE PRESIDENT'S COMMISSION ON THE ACCIDENT AT THREE MILE ISLAND". Copies of the report are available for NRC staff from the Publications Services Unit, 016 Phillips Building. William J Besaw, Director Division of Technical Information and Document Control, ADM Attachment: As stated NRC Formq (1/76) A REVIEW OF THE "REPORT OF THE PRESIDENT'S COMMISSION ON THE ACCIDENT AT THREE MILE ISLAND" by the Engineers Committee On Three Mile Island March, 1980 Members and Alternates ENGINEERS COMMITTEE ON THREE MILE ISLAND* Peter A. Morris, Ph.D. American Nuclear Society Dwight Bellinger, P.E. - Chairman, William Ramsay, P.E. American Society for Quality Control American Society of Heating, Refrigerating and Air- S. Neal Broome, P.E. Conditioning Engineers Society of.Fire Protection Engineers John Reiter Spencer Bush, P.E., Ph.D. Society of Naval Architects American Society for Metals and Marine. Engineers Robert Cunitz, Ph.D. A.R. Robinson, P.E. System Safety Society American Society of Agricultural Engineers Brian Dunfield American Association of Coft Gavriel Salvendy, Ph.D. Engineers American Institute of Industrial Engineers Angelo Giambusso American Nuclear Society Otto A. Tennant, P.E. Vice Chairman J. Read Holland, Ph.D. National Society of Professional The Metallurgical Society of AIME Engineers Philip W. Hufnell, P.E. Harold Walton, Ph.D. -
Electronic Structure Study of Copper-Containing Perovskites
Electronic Structure Study of Copper-containing Perovskites Mark Robert Michel University College London A thesis submitted to University College London in partial fulfilment of the requirements for the degree of Doctor of Philosophy, February 2010. 1 I, Mark Robert Michel, 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. Mark Robert Michel 2 Abstract This thesis concerns the computational study of copper containing perovskites using electronic structure methods. We discuss an extensive set of results obtained using hybrid exchange functionals within Density Functional Theory (DFT), in which we vary systematically the amount of exact (Hartree-Fock, HF) exchange employed. The method has enabled us to obtain accurate results on a range of systems, particularly in materials containing strongly correlated ions, such as Cu2+. This is possible because the HF exchange corrects, at least qualitatively, the spurious self-interaction error present in DFT. The materials investigated include two families of perovskite-structured oxides, of potential interest for technological applications due to the very large dielectric constant or for Multi-Ferroic behaviour. The latter materials exhibit simultaneously ferroelectric and ferromagnetic properties, a rare combination, which is however highly desirable for memory device applications. The results obtained using hybrid exchange functionals are highly encouraging. Initial studies were made on bulk materials such as CaCu3Ti4O12 (CCTO) which is well characterised by experiment. The inclusion of HF exchange improved, in a systematic way, both structural and electronic results with respect to experiment. The confidence gained in the study of known compounds has enabled us to explore new compositions predictively. -
About the Authors
1845 About the Authors Chong H. Ahn Chapter B.19 Authors University of Cincinnati Dr. Chong Ahn is a Professor of Electrical and Computer Engineering at the Department of Electrical University of Cincinnati. He obtained his Ph.D. degree in Electrical Engineering from and Computer Engineering the Georgia Institute of Technology in 1993 and then worked as a postdoctoral fellow and Computer Science at IBM T.J. Watson Research Center. His research interests include all aspects of Cincinnati, OH, USA [email protected] design, fabrication, and characterization of magnetic MEMS devices, microfluidic devices, protein chips, lab-on-a-chips, nano biosensors, point-of-care testing and BioMEMS systems. He is an associate editor of the IEEE Sensors Journal. Boris Anczykowski Chapter C.27 nanoAnalytics GmbH Dr. Boris Anczykowski is a physicist with an extensive research background in the Münster, Germany field of dynamic Scanning Force Microscopy. He co-invented the Q-Control technique [email protected] and received the Innovation Award Münsterland for Science and Economy in 2001 for this achievement. He is a managing director and co-founder of nanoAnalytics GmbH, a company specialized in the characterization of surfaces and interfaces on the micro- and nanometer scale. Massood Z. Atashbar Chapter A.7 Western Michigan University Professor Massood Z. Atashbar received the B.Sc. degree in electrical Department of Electrical engineering from the Isfahan University of Technology, Tehran, Iran, and Computer Engineering the M.Sc. degree in electrical engineering from the Sharif University of Kalamazoo, MI, USA Technology, Tehran, and the Ph.D. degree from the Department of [email protected] Communication and Electronic Engineering, RMIT University, Melbourne, Australia, in 1998. -
Pyscf: the Python-Based Simulations of Chemistry Framework
PySCF: The Python-based Simulations of Chemistry Framework Qiming Sun∗1, Timothy C. Berkelbach2, Nick S. Blunt3,4, George H. Booth5, Sheng Guo1,6, Zhendong Li1, Junzi Liu7, James D. McClain1,6, Elvira R. Sayfutyarova1,6, Sandeep Sharma8, Sebastian Wouters9, and Garnet Kin-Lic Chany1 1Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena CA 91125, USA 2Department of Chemistry and James Franck Institute, University of Chicago, Chicago, Illinois 60637, USA 3Chemical Science Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA 4Department of Chemistry, University of California, Berkeley, California 94720, USA 5Department of Physics, King's College London, Strand, London WC2R 2LS, United Kingdom 6Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA 7Institute of Chemistry Chinese Academy of Sciences, Beijing 100190, P. R. China 8Department of Chemistry and Biochemistry, University of Colorado Boulder, Boulder, CO 80302, USA 9Brantsandpatents, Pauline van Pottelsberghelaan 24, 9051 Sint-Denijs-Westrem, Belgium arXiv:1701.08223v2 [physics.chem-ph] 2 Mar 2017 Abstract PySCF is a general-purpose electronic structure platform designed from the ground up to emphasize code simplicity, so as to facilitate new method development and enable flexible ∗[email protected] [email protected] 1 computational workflows. The package provides a wide range of tools to support simulations of finite-size systems, extended systems with periodic boundary conditions, low-dimensional periodic systems, and custom Hamiltonians, using mean-field and post-mean-field methods with standard Gaussian basis functions. To ensure ease of extensibility, PySCF uses the Python language to implement almost all of its features, while computationally critical paths are implemented with heavily optimized C routines. -
Arxiv:2005.05756V2
“This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Oliveira, M.J.T. [et al.]. The CECAM electronic structure library and the modular software development paradigm. "The Journal of Chemical Physics", 12020, vol. 153, núm. 2, and may be found at https://aip.scitation.org/doi/10.1063/5.0012901. The CECAM Electronic Structure Library and the modular software development paradigm Micael J. T. Oliveira,1, a) Nick Papior,2, b) Yann Pouillon,3, 4, c) Volker Blum,5, 6 Emilio Artacho,7, 8, 9 Damien Caliste,10 Fabiano Corsetti,11, 12 Stefano de Gironcoli,13 Alin M. Elena,14 Alberto Garc´ıa,15 V´ıctor M. Garc´ıa-Su´arez,16 Luigi Genovese,10 William P. Huhn,5 Georg Huhs,17 Sebastian Kokott,18 Emine K¨u¸c¨ukbenli,13, 19 Ask H. Larsen,20, 4 Alfio Lazzaro,21 Irina V. Lebedeva,22 Yingzhou Li,23 David L´opez-Dur´an,22 Pablo L´opez-Tarifa,24 Martin L¨uders,1, 14 Miguel A. L. Marques,25 Jan Minar,26 Stephan Mohr,17 Arash A. Mostofi,11 Alan O'Cais,27 Mike C. Payne,9 Thomas Ruh,28 Daniel G. A. Smith,29 Jos´eM. Soler,30 David A. Strubbe,31 Nicolas Tancogne-Dejean,1 Dominic Tildesley,32 Marc Torrent,33, 34 and Victor Wen-zhe Yu5 1)Max Planck Institute for the Structure and Dynamics of Matter, D-22761 Hamburg, Germany 2)DTU Computing Center, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark 3)Departamento CITIMAC, Universidad de Cantabria, Santander, Spain 4)Simune Atomistics, 20018 San Sebasti´an,Spain 5)Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC 27708, USA 6)Department of Chemistry, Duke University, Durham, NC 27708, USA 7)CIC Nanogune BRTA and DIPC, 20018 San Sebasti´an,Spain 8)Ikerbasque, Basque Foundation for Science, 48011 Bilbao, Spain 9)Theory of Condensed Matter, Cavendish Laboratory, University of Cambridge, Cambridge CB3 0HE, United Kingdom 10)Department of Physics, IRIG, Univ. -
International Conference on Nuclear Knowledge Management: Strategies, Information Management and Human Resource Development
Flyer.qxd 2004-03-24 09:00 Page 1 International Conference on Steering Committee Objectives Contact Information Nuclear Knowledge Management: International Atomic H.S. Cherif The objective of this conference is to reach a clear and com- International Atomic Energy Agency Energy Agency P.J. Gowin mon understanding of issues related to nuclear knowledge Conference IAEA - CN-123 Strategies, Information Y. Ya n ev management for sustaining knowledge and expertise in nuclear Vienna International Centre France, CEA B. Gillet science and technology. Wagramer Strasse 5 CEA/INSTN D. Gentile Management and Human P.O.Box 100 CEA/INSTN C. Feltin The conference will provide a forum for professionals and deci- A-1400 Vienna, Austria EUSIDIC J. van Halm Resource Development European Commission G. van Goethem sion makers in the nuclear sector, comprising industry, govern- Tel.: +43 1 26000 FORATOM P. Haug ments and academia as well as professionals in the knowledge Fax: +43 1 26007 Japan Atomic Industrial Forum N. Ishizuka management and information technology sectors E-mail: [email protected] OECD/Nuclear Energy Agency T. Haapalehto World Nuclear University J. Ritch, World Nuclear Association ∑ to exchange information and share experience on nuclear WONUC A. Maïsseu knowledge management, comprising strategies, informa- Scientific Secretariat (IAEA) Argentina, Atomic R. Cirimello tion management and human resource development; H.S. Cherif Department of Management Energy Commission P.J. Gowin Department of Nuclear Energy Belgium, Nuclear Research F. Moons ∑ to identify lessons learned and to embark on the develop- Y.L. Yanev Department of Nuclear Energy Centre (SCK•CEN) ment of new initiatives and concepts for nuclear knowl- France, CEA C. -
Electronic Structure, Atomic Forces and Structural Relaxations by Wien2k
Electronic structure, atomic forces and structural relaxations by WIEN2k Peter Blaha Institute of Materials Chemistry TU Vienna, Austria R.Laskowski, F.Tran, K.Schwarz (TU Vienna) M.Perez-Mato (Bilbao) K.Parlinski (Krakow) D.Singh (Oakridge) M.Fischer, T.Malcherek (Hamburg) Outline: General considerations when solving H=E DFT APW-based methods (history and state-of-the-art) WIEN2k program structure + features forces, structure relaxation Applications Phonons in matlockite PbFI Phase transitions in Aurivillius phases Structure of Pyrochlore Y2Nb2O7 phase transitions in Cd2Nb2O7 Concepts when solving Schrödingers-equation Treatment of Form of “Muffin-tin” MT spin Non-spinpolarized potential atomic sphere approximation (ASA) Spin polarized pseudopotential (PP) (with certain magnetic order) Full potential : FP Relativistic treatment of the electrons exchange and correlation potential non relativistic Hartree-Fock (+correlations) semi-relativistic Density functional theory (DFT) fully-relativistic Local density approximation (LDA) Generalized gradient approximation (GGA) Beyond LDA: e.g. LDA+U, Hybrid-DFT 1 2 k k k V (r) i i i Schrödinger - equation 2 Basis functions Representation plane waves : PW, PAW augmented plane waves : APW non periodic of solid atomic oribtals. e.g. Slater (STO), Gaussians (GTO), (cluster, individual MOs) LMTO, numerical basis periodic (unit cell, Blochfunctions, “bandstructure”) DFT Density Functional Theory Hohenberg-Kohn theorem: (exact) The total energy of an interacting inhomogeneous electron gas in the presence of an external potential Vext(r ) is a functional of the density E V (r) (r)dr F [ ] ext Kohn-Sham: (still exact!) 1 (r)(r) E T [] V (r)dr drdr E [] o ext 2 | r r | xc Ekinetic Ene Ecoulomb Eee Exc exchange-correlation non interacting hom. -
RESEARCH STATEMENT: My Current Research Interests Lie in the Intersection of Novel III-V Materials, Hetero-Structures, and Photonic and Electronic Quantum Devices
Department of Electrical and Computer Engineering, Prof. Can Bayram University of Illinois at Urbana-Champaign, IL, USA PROFESSIONAL POSITIONS: 2020 – present Assoc. Prof. (tenured), Electrical and Computer Engineering Dept., Resident Faculty, Nick Holonyak, Jr. Micro and Nanotechnology Laboratory, Affiliate Faculty, Carle Illinois College of Medicine, Engineering Partner, Carle Illinois College of Medicine, University of Illinois at Urbana-Champaign, IL, USA 2014 – 2020 Asst. Prof. (tenure-track), Electrical and Computer Engineering Dept., Resident Faculty, Nick Holonyak, Jr. Micro and Nanotechnology Laboratory, University of Illinois at Urbana-Champaign, IL, USA 2011 – 2014 Postdoctoral Research Scientist, IBM Research, Thomas J. Watson Research Center, Yorktown Heights, NY, USA EDUCATION: 2005 – 2011 Ph.D. (Electrical Engineering) Northwestern University, Illinois, USA Ph.D. focus on Solid State Devices and Photonics 2001 – 2005 B.S. (Electrical Engineering) Bilkent University, Ankara, TURKEY B.S. focus on Physical Electronics RESEARCH STATEMENT: My current research interests lie in the intersection of novel III-V materials, hetero-structures, and photonic and electronic quantum devices. Particularly, my research group explores III-V materials and novel devices, hetero-integration of III-Vs on unconventional platforms such as graphene and silicon, heat transport across/through semiconductors, efficiency droop mechanisms and remedies in AlInGaN emitters, and ultra- fast THz photonics/electronics. My work is interdisciplinary. My team