| Sample search results for: ab initio electronic-structure |
| 1 | Gilles Zerah Large scale parallel ab initio electronic structure | ||
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Summary: Gilles Z´erah Large scale parallel ab initio electronic structure calculations with the LOBPCG... ¸cois Bottin St´ephane Le Roux Andrew Knyazev We present an implementation in the ab initio plane-wave code... . Leroux, A. Knyazev, G. Zerah, Large scale ... |
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Source: Knyazev, Andrew - Department of Mathematics, University of Colorado at Denver |
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Collection: Mathematics |
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| 2 | INSTITUTE OF PHYSICS PUBLISHING MEASUREMENT SCIENCE AND TECHNOLOGY Meas. Sci. Technol. 16 (2005) 296301 doi:10.1088/0957-0233/16/1/039 | ||
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Summary: quantum mechanical methods (e.g., electronic structure properties). Ab initio screening... ) 296301 doi:10.1088/0957-0233/16/1/039 High-throughput and data mining with ab initio methods Dane... 2004 Published 16 December 2004 Online at stacks.iop.org/MST/16/296 ... |
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Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University |
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Collection: Materials Science |
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| 3 | COMBINATION OF PHYSICAL-ORGANIC AND THEORETICAL METHODS IN ELECTRONIC STRUCTURE ANALYSIS. OPPOSING | ||
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Summary: COMBINATION OF PHYSICAL-ORGANIC AND THEORETICAL METHODS IN ELECTRONIC STRUCTURE ANALYSIS. OPPOSING... on electronic structure. The interpretation of the physical-organic data often is difficult and presents... for electronic structure analysis. In this context, we ... |
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Source: Glaser, Rainer - Department of Chemistry, University of Missouri-Columbia |
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Collection: Chemistry |
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| 4 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
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Summary: Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) Department... Street, London, WC1E 6BT, United Kingdom Received 23 October 2003; accepted 13 November 2003 Ab initio... calculations of the melting properties of copper in the pressure range 0100 GPa are reported. The ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 5 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
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Summary: Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) Department... Street, London, WC1E 6BT, United Kingdom Received 23 October 2003; accepted 13 November 2003 Ab initio... calculations of the melting properties of copper in the pressure range 0100 GPa are reported. The ... |
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Source: Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences ; Materials Science |
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| 6 | Regular Papers 1. L. Benco, R. Boca, M. Liska, P. Pelikan, A Molecular Orbital Study of the Elec- | ||
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Summary: , Czechoslovak Journal of Physics, 44 (1994) 897-904. 15. L. Benco, L. Smrcok, The Electronic Structure... . Smrcok, L. Benco, Ab initio Hartree-Fock Study of lizardite 1T, American Miner- alogist, 81 (1996) 1405... , Electronic Structure, Chemical Bonding and Vibronic ... |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 7 | Zentrum fr Rechnergesttzte Forschungsmethoden in den | ||
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Summary: .uni-mainz.de/FB/Chemie/ AG-Theoretische/ JOHANNES GUTENBERG-UNIVERSITÄT MAINZ D-55099 Mainz In the Ab-Initio Condensed Matter... physics/chemistry, electronic structure methods and/or molecular dynamics are desirable, but not required... Doctoral Student Positions: Ab-Initio Condensed Matter Dynamics #12; |
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Source: Hanke-Bourgeois, Martin - Institut für Mathematik, Johannes Gutenberg Universität Mainz |
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Collection: Mathematics |
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| 8 | ADVERTISEMENT Assistant Scientist: The Department of Chemistry & Biochemistry at Southern Illinois | ||
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Summary: and at solid surfaces and familiarity with ab initio electronic structure theory and methods are essential |
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Source: Southern Illinois University, Fisheries and Illinois Aquaculture Center |
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Collection: Biology and Medicine ; Environmental Sciences and Ecology |
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| 9 | A DFT nanostructure calculation Lin-Wang Wang | ||
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Summary: in nanostructures (3) Polymer blend atomic and electronic structures (4) Alloy and impurity electronic structure... initio MD simulations (2) Ab initio atomic relaxations for many different configurations, for ~1000 atom... systems. (3) Long ... |
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Source: Pint, Bruce A. - Materials Science & Technology Division, Oak Ridge National Laboratory |
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Collection: Materials Science |
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| 10 | Computer Coupling of Phase Diagrams and Thermochemistry 31 (2007) 427 www.elsevier.com/locate/calphad | ||
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Summary: on inorganic materials in the solid state. In a first part, after a brief overview of the so-called ab initio... and the limitations of ab initio codes. However, despite the "success" of these methodologies, thermodynamics... presently afforded within CALPHAD. Hence, in a second part, the links that ... |
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Source: Burton, Benjamin P. - Ceramics Division, National Institute of Standards and Technology (NIST) |
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Collection: Materials Science |
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| 11 | Recent Developments in ab initio Thermodynamics | ||
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Summary: Recent Developments in ab initio Thermodynamics D. ALFÈ,1 G. A. DE WIJS,2 G. KRESSE,3 M. J. GILLAN4... Kingdom 2 Electronic Structure of Materials, Research Institute for Materials, Toernooiveld 1, NL-6525 ED... in the computation of the free energy. We show how ab ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 12 | Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions | ||
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Summary: reaction with ab initio electronic structure methods in a Monte Carlo simulation to obtain accurate values... Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions... , 2000 is applied to an ab ... |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 13 | Selected contributions from the 3rd Theory Meets Industry International Workshop, TMI2009 (Nagoya, Japan, 1113 November 2009) | ||
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Summary: are becoming increasingly amenable to treatment by first-principles (ab initio) quantum mechanical simulations... and computational techniques. Schemes to determine electronic structures more accurately and to treat more complex... was to direct the potential of the ab ... |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 14 | VOLUME 82, NUMBER 6 P H Y S I C A L R E V I E W L E T T E R S 8 FEBRUARY 1999 Ab Initio Based Tight-Binding Hamiltonian for the Dissociation of Molecules at Surfaces | ||
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Summary: as important as a good-quality electronic structure calculation for determin- ing the PES. Since the ab initio... VOLUME 82, NUMBER 6 P H Y S I C A L R E V I E W L E T T E R S 8 FEBRUARY 1999 Ab Initio Based Tight... scheme requires only a relatively small number of ... |
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Source: Complex Systems Theory Preprint/Reprint Server |
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Collection: Materials Science |
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| 15 | The Reaction Path in Chemistry: Current Approaches and Perspectives | ||
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Summary: and tunnelling with electronic structure theory (`direct dynamics'). Includes the very latest results in excited... concept to obtain rate constants from ab initio calculations; A. D. Isaacson. Direct dynamics methods... for the calculation of reaction rates; D. G. Truhlar. Ab ... |
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Source: Quapp, Wolfgang - Mathematisches Institut, Universität Leipzig |
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Collection: Mathematics |
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| 16 | EUROPHYSICS LETTERS 1 January 1998 Europhys. Lett., 41 (1), pp. 37-42 (1998) | ||
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Summary: EUROPHYSICS LETTERS 1 January 1998 Europhys. Lett., 41 (1), pp. 37-42 (1998) Ab initio... -free density functionals for electronic structure calculations [1]-[3], following the realization... that extremely efficient ab initio molecular-dynamics methods, which scale ... |
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Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
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Collection: Chemistry ; Materials Science |
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| 17 | Annu. Rev. Phys. Chem. 1997. 48:24370 Copyright c 1997 by Annual Reviews Inc. All rights reserved | ||
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Summary: AB INITIO DYNAMICS OF SURFACE CHEMISTRY Michelle R. Radeke and Emily A. Carter Department... field of ab initio molecular dynamics applied to molecule- surface reactions. The techniques of ab... initio molecular dynamics include meth- ods that use an analytic ... |
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Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
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Collection: Chemistry ; Materials Science |
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| 18 | GEOPHYSICAL RESEARCH LETTERS, VOL. 27, NO. 16, PAGES 2417-2420, AUGUST 15, 2000 Thermodynamic stability of Fe/O solid solution at | ||
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Summary: , London WC1E 6BT, UK. Abstract. We present a new technique which allows the fully ab initio calculation... - erence models developed recently for the ab initio calcula- tion of the free energy of liquids... under Earth's core conditions, which earlier static ab initio ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 19 | ComputerPhysicsCommunications121-122(1999)700 ComputerPhysics | ||
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Summary: .elsevier.nl/locate/cpc Abstract Electronic structure of tin oxides M. Meyer a,1, G. Onida b, M. Palummo b, L. Reining a a CNRS... description of the atomic and electronic structure of the two oxides. Preliminaryresults of calculations... not reproduce with a very good accuracy the experimental structure of ... |
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Source: Palummo, Maurizia - Dipartimento di Fisica, Università di Roma Tor Vergata |
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Collection: Materials Science ; Physics |
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| 20 | Using a classical potential as an efficient importance function for sampling from an ab initio potential | ||
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Summary: Using a classical potential as an efficient importance function for sampling from an ab initio... described by such classical potentials. In such systems ab initio descriptions are often more appropriate... . Ab initio methods have been used exten- sively to calculate ... |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 21 | JULY/AUGUST 2003 31 C O M P U T A T I O N A L | ||
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Summary: detail here. Electronic structure and ab initio dy- namics methods can help us construct empirical PESs... , which are in turn parameter- ized from electronic structure calculations and ab initio dynamics... . The second is the ... |
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Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University |
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Collection: Chemistry |
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| 22 | 24 Septenber 1999 Z .Chemical Physics Letters 311 1999 241247 | ||
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Summary: in our laboratory 6,7 w xsome time ago using an empirical 8 and an ab initio w x9 potential energy... to the ab initio surface. Recently, extended quantum-mechanical calcula- w xtions were carried out by Guo... . Comparison of the spectroscopic potential of Kauppi and Halonen 13 solid lines with the ... |
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Source: Farantos, Stavros C. - Foundation of Research and Technology, Hellas & Department of Chemistry, University of Crete |
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Collection: Chemistry |
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| 23 | Nanoscience on High Performance Computers: From Methods to Codes to Applications | ||
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Summary: (MICS, BES)) #12;Outline · Introduction to Nanoscience · Electronic Structure Calculations (DFT) · Code... , surface effects and no dislocations #12;Computational challenges (larger nanostructures) ·Ab initio method... ) method Ab initio Method ·Effective mass ... |
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Source: Lawrence Berkeley National Laboratory, Computational Research Division, Distributed Systems Department, Data Intensive Distributed Computing Group |
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Collection: Computer Technologies and Information Sciences |
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| 24 | LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A | ||
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Summary: LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A PHILOSOPHER'S VIEW OF AB INITIO QUANTUM CHEMISTRY... and in particular his analysis of rigorous error bounds in ab initio calculations (Löwdin, 1965). I later discovered... . General approach of this study and ab initio ... |
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Source: Scerri, Eric - Department of Chemistry and Biochemistry, University of California at Los Angeles |
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Collection: Multidisciplinary Databases and Resources ; Chemistry |
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| 25 | Evgeniya Kabliman -1 CIRRICULUM VITAE | ||
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Summary: Alloys, 1-3 October 2009 (Yekaterinburg, Russia) "Ab initio simulation of electronic structure... : "Electronic structure, magnetic properties and energy of the sigma-phase formation in the Fe-Cr system... . Dipl.-Ing. Aleksandr A. Mirzoev ... |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 26 | Complementary approaches to the ab initio calculation of melting properties | ||
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Summary: Complementary approaches to the ab initio calculation of melting properties D. Alfe` Geological... January 2002 Several research groups have recently reported ab initio calculations of the melting... between the reference and ab initio systems. To illustrate the ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 27 | Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis of One-Dimensional Applications | ||
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Summary: methods for fitting analytic PESs. The levels of electronic structure theory required to make ab initio... , sample these functions at discrete locations as if we were doing ab initio electronic structure... modified the ... |
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Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS) |
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Collection: Mathematics ; Computer Technologies and Information Sciences |
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| 28 | Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis of One-Dimensional Applications | ||
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Summary: methods for fitting analytic PESs. The levels of electronic structure theory required to make ab initio... , sample these functions at discrete locations as if we were doing ab initio electronic structure... modified the ... |
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Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS) |
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Collection: Mathematics ; Computer Technologies and Information Sciences |
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| 29 | Knowledge discovery using data mined from Nuclear Magnetic | ||
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Summary: cyberinfrastructure · Method Solid State ab initio calculations Nuclear Magnetic Resonance (NMR) Support Vector... intensive work including simulation, ab initio and/or empirical calculations · Machine Learning (ML... input table Search Extract Doc source Solr Index Access Control figure formula ... |
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Source: Narasayya, Vivek - Data Management, Exploration and Mining Group, Microsoft Research |
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Collection: Computer Technologies and Information Sciences |
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| 30 | Collision and transport properties of RgCl,,2 P... and RgCl | ||
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Summary: and chloride anion with Ar and Kr. Analytical fits to the ab initio points were shown to provide the consistent... molecular complexes like RgX2 13 or RgHX.14 The RgX systems present a challenge for modern ab initio... electronic structure theory. After remarkable ... |
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Source: Krems, Roman - Department of Chemistry, University of British Columbia |
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Collection: Physics ; Chemistry |
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| 31 | Curriculum Vitae of Michele Cascella, Ph.D. Present Address | ||
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Summary: :19641-19646 (2006). · V. Garbuio, M. Cascella, L. Reining, R. Del Sole and O. Pulci "Ab-initio calculation... and P. Carloni "Formamide hydrolysis investigated by multiple steering ab-initio molecular dynamics"; J... 2008: CPMD meeting, ICTP Trieste, I. "Electronic structure / function relationship in ... |
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Source: Cuendet, Michel - Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne |
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Collection: Biology and Medicine ; Chemistry |
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| 32 | Constructing ab initio force fields for molecular dynamics simulations Yi-Ping Liu, Kyungsun Kim, B. J. Berne, Richard A. Friesner, and Steven W. Ricka) | ||
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Summary: Constructing ab initio force fields for molecular dynamics simulations Yi-Ping Liu, Kyungsun Kim, B... fields from ab initio quantum chemical data. In particular, we seek a general methodology... for constructing ab initio force fields that are ``chemically accurate'' ... |
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Source: Berne, Bruce J. - Department of Chemistry, Columbia University |
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Collection: Physics ; Chemistry |
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| 33 | SRINIVASAN S. IYENGAR Molecular structure and motion determine properties including spectroscopy and reactivity. We study | ||
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Summary: structure treatments Generalization of ab initio quantum dynamics to student involved in this project... and S. S. Iyengar, "A Multi-Stage Ab-initio Quantum Wavepacket Dynamics Formalism for Electronic... dynamics. Such approaches that use the Schrödinger equation in their development ... |
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Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University |
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Collection: Chemistry |
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| 34 | Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation | ||
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Summary: Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation for elastic and inelastic... states are calculated ab initio using an unrestricted CCSD T level of theory and extended correlation... , whose validity is verified by the direct ab initio ... |
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Source: Krems, Roman - Department of Chemistry, University of British Columbia |
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Collection: Physics ; Chemistry |
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| 35 | Curriculum vitae Personal data | ||
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Summary: 1986 diploma of merit license thesis: Electronic structure of Ti 1982 1986 physics student Faculty... solid state physics Habilitationsschrift: Ab initio calculations of magnetooptical properties for semi |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 36 | Erratum: Ab initio supercell calculations on nitrogen-vacancy center in diamond: Electronic structure and hyperfine tensors | ||
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Summary: Erratum: Ab initio supercell calculations on nitrogen-vacancy center in diamond: Electronic... structure and hyperfine tensors [Phys. Rev. B 77, 155206 (2008)] Adam Gali, Maria Fyta, and Efthimios |
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Source: Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University |
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Collection: Physics ; Materials Science |
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| 37 | The Faculty of Mathematical and Natural Sciences I of Humboldt University Berlin invites applications for a | ||
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Summary: of the atomic-scale and electronic structure of above mentioned systems, especially beyond thermodynamic... equilibrium. Ab-initio approaches are especially relevant - in particular within density functional theory |
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Source: Peters, Achim - Institut für Physik, Humboldt-Universität zu Berlin |
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Collection: Physics |
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| 38 | Condensed Matter and Statistical Physics Section (CMSP Section) tel.: +39-040-2240540, fax: +39-040-2240354 or 224163, e-mail: cm@ictp.it | ||
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Summary: strongly correlated electron systems, disordered and mesoscopic systems, ab-initio electronic structure |
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Source: International Centre for Theoretical Physics (ICTP), Trieste, Italy |
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Collection: Physics |
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| 39 | Joshua Schrier Lin-Wang Wang | ||
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Summary: , such as semiconductor nanocrystals, an approximate ab initio potential may be constructed by patching together local... Semiconductors: 02.4 Electronic Structure & Optical Properties #12; |
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Source: Lee, Jason R. - Data Intensive Distributed Computing Group, Distributed Systems Department, National Energy Research Scientific Computing Center, Lawrence Berkeley National Laboratory |
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Collection: Computer Technologies and Information Sciences |
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| 40 | List of publications L. Hozoi, C. Presura, C. de Graaf, and R. Broer, Phys. Rev. B 67, 035117 (2003), | ||
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Summary: ), Electronic structure of -NaV2O5: wave-function based embedded cluster calculations. L. Hozoi, A. H. de Vries... , and R. Broer, Phys. Rev. B 64, 165104 (2001), X-ray spec- troscopy at the Mn K-edge in LaMnO3: an ab... initio study. L. Hozoi, A. H. de Vries, C. de Graaf, P. S. Bagus, and R. Broer, to be ... |
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Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution, |
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Collection: Biology and Medicine ; Environmental Sciences and Ecology |
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| 41 | Molecular fractionation with conjugate caps for full quantum mechanical calculation of proteinmolecule interaction energy | ||
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Summary: mechanical ab initio interaction energy involving a macromolecule like protein is presented. In this scheme... peptides demonstrate that the MFCC method can give excellent ab initio interaction energies compared... molecule interaction energies by using fully quantum ab ... |
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Source: Zhang, John Z.H. - Department of Chemistry, New York University |
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Collection: Chemistry |
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| 42 | London Centre for Nanotechnology University College London | ||
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Summary: this by developing and applying ab initio path integral techniques for the rigorous treatment of quantum nuclear... . This will mainly involve the development and application of ab initio path integral molecular dynamics techniques... . Main duties & responsibilities · To develop and employ molecular ... |
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Source: Alavi, Ali - Department of Chemistry, University of Cambridge |
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Collection: Chemistry |
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| 43 | Covalent Bonding in Ammonia from Several Perspectives Frank Rioux | ||
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Summary: . John's Unviersity Chemists use a variety of models to describe the electronic structure of molecules... with this simple model for the electronic structure of ammonia, and that is that it suggests that there are two... provided by ab initio quantum mechanics do not ... |
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Source: Rioux, Frank - Department of Chemistry, College of Saint Benedict, Saint John's University |
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Collection: Multidisciplinary Databases and Resources ; Chemistry |
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| 44 | hal-00171009,version1-11Sep2007 Ab initio study of misfit dislocations at the SiC/Si(001) interface | ||
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Summary: hal-00171009,version1-11Sep2007 Ab initio study of misfit dislocations at the SiC/Si(001) interface... mismatched interfaces for some specific system involving ceramic ma- terials [1], the ab initio study... - junctions, where an ab initio approach is still affordable. ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 45 | Iron under Earth's core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations | ||
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Summary: - structure implementation of GGA, and specifically in the use of PAW to calculate the total ab initio free... from ab initio calculations D. Alfe`,1,2 G. D. Price,1 and M. J. Gillan2 1 Research School... April 2002 Ab initio techniques based on ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 46 | images/logoetsf Introduction Electron Energy Loss Spectroscopy Applications: Nanotubes and Graphene Perspectives | ||
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Summary: Perspectives Ab Initio calculations of electronic excitations Carbon Nanotubes and Graphene layer systems... Theoretical Spectroscopy Facility (ETSF) Strasbourg, 27 August 2008 Ab Initio calculations of electronic... 3 Applications: Nanotubes and Graphene 4 Perspectives Ab ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 47 | Ab Initio Molecular Dynamics Bull. Korean Chem. Soc. 2003, Vol. 24, No. 6 1 Ab Initio Molecular Dynamics with Born-Oppenheimer and Extended | ||
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Summary: Ab Initio Molecular Dynamics Bull. Korean Chem. Soc. 2003, Vol. 24, No. 6 1 Ab Initio Molecular... February 25, 2003 In ab initio molecular dynamics, whenever information about the potential energy surface... is needed for integrating the equations of motion, it is ... |
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Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University |
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Collection: Chemistry |
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| 48 | Introductory Training on Theoretical Spectroscopy | ||
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Summary: is to provide attendees with both the theoretical foundations and the knowledge about ab initio calculations... An ETSF training project: experience of an undergraduate student 10h00 - 10h10 Introduction to ab initio... approaches for electronic structure ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 49 | Prof. Dr. P. Entel --Theoretische Tieftemperaturphysik Projekt: MolekulardynamikSimulation mikroskopisch heterogener Systeme | ||
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Summary: , wobei Struktur und Dynamik der vorgeschlagenen Systeme mit Hilfe von ab initio und Standard... gezeigt sind. Fur diesen Primarkomplex bestehend aus Chromophor und Aminosauren sollen ab initio... durchgefuhrt worden, wenn auch mit leicht unterschiedlichen Ergebnissen [4--7]. Ab ... |
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Source: Duisburg-Essen, Universität - Fachbereich Physik, Theoretical Low-Temperature Physics Group |
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Collection: Physics |
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| 50 | Prof. Dr. P. Entel Theoretische Tieftemperaturphysik Projekt: Molekulardynamik-Simulation mikroskopisch heterogener Systeme | ||
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Summary: , wobei Struktur und Dynamik der vorgeschlagenen Systeme mit Hilfe von ab initio und Standard... ¨ur diesen Prim¨arkomplex bestehend aus Chromophor und Aminos¨auren sollen ab initio Molekulardynamik... 292 LYS 296 ASP 83 GLY 90 GLU 113 Abbildung 1: Ausgangskonfiguration f¨ur ab ... |
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Source: Duisburg-Essen, Universität - Fachbereich Physik, Theoretical Low-Temperature Physics Group |
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Collection: Physics |
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| 51 | ENS'05 Paris, France, 14-16 December 2005 STRUCTURE, MAGNETISM AND DYNAMICS OF | ||
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Summary: general ab initio point of view the interactions between the atoms at the local scale and the inherent... the density functional theory [4], one of the most successful ab initio methods able to deal with transition... elements in a tractable way. More technical details on our ab ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 52 | Structure and dynamics of liquid iron under Earth's core conditions Research School of Geological and Geophysical Sciences, Birkbeck College and University College London, | ||
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Summary: IRON A. A representative ab initio simulation For orientation purposes, we present first the results ob... - tained from a direct ab initio simulation of liquid iron at the temperature T 4300 K and the density 10... of the PAW technique rather than some other ab ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 53 | Materials Science and Engineering A xxx (2004) xxxxxx The role of ab initio electronic structure calculations in | ||
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Summary: Materials Science and Engineering A xxx (2004) xxxxxx The role of ab initio electronic structure... . © 2004 Elsevier B.V. All rights reserved. Keywords: Ab initio electronic structure calculations... the role of ... |
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Source: Vitek, Vaclav - Department of Materials Science and Engineering, University of Pennsylvania |
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Collection: Materials Science |
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| 54 | List of Publications of H. Bernhard Schlegel 1. Wolfe, S.; Schlegel, H. B.; Whangbo, M. -H.; Bernardi, F.; On the origin of the Bohlmann bands. | ||
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Summary: -6501. 27. Goetz, D. W.; Schlegel, H. B.; Allen, L. C.; Ab initio electronic structure calculations... .; Wolfe, S.; Mislow, K.; Ab initio molecular orbital calculations on silaethylene H2Si=CH2... -3370. 8. Schlegel, H. B.; Wolfe, S.; Bernardi, F.; ... |
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Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University |
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Collection: Chemistry |
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| 55 | letters to nature 172 NATURE |VOL 405 |11 MAY 2000 |www.nature.com | ||
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Summary: .pondaven@univ-brest.fr). ................................................................. Constraints on the composition of the Earth's core from ab initio calculations D. AlfeÁ*, M. J. Gillan² & G. D... that a fully ab initio calculation of mÄ l X and mÄ s X is achievable for S. If we can obtain ... |
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Source: Price, G. David - Department Earth Sciences, University College London |
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Collection: Materials Science ; Geosciences |
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| 56 | Curvature in Conjugate Gradient Eigenvalue Computation with Applications to Materials and Chemistry Calculations | ||
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Summary: is the ab initio calculation of electronic structure within the local density approximation. Such approaches... : Predicting material behavior from rst principles Our ability to compute ab initio, using only the charge... of the approach on materials and chemical ... |
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Source: Edelman, Alan - Computer Science and Artificial Intelligence Laboratory & Department of Mathematics, Massachusetts Institute of Technology (MIT) |
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Collection: Computer Technologies and Information Sciences |
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| 57 | Dr. Ivano Tavernelli Laboratory of Computational Chemistry and Biochemistry | ||
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Summary: Publications 1) Tapavicza E., Tavernelli I., Rothlisberger U., "Ab initio Molecular Dynamics with Quantum... ., "Ab initio molecular dynamics for molecules with variable numbers of electrons", Phys. Rev. Lett., 88... , 213002 (2002). F. Most Recent Invited Talks (2007-2008) 1) SimBioMa workshop on ... |
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Source: Cuendet, Michel - Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne |
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Collection: Biology and Medicine ; Chemistry |
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| 58 | Interpolating Moving Least-Squares Methods for Fitting Potential Energy Surfaces: Analysis of an Application to a Six-Dimensional System | ||
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Summary: the past decade in electronic structure theory allows for direct use of ab initio forces in molecular... of less than 1 kcal/mol with ~1350 ab initio points. 1 #12;I. Introduction The progress made during... fitting, interest in using ab ... |
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Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS) |
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Collection: Mathematics ; Computer Technologies and Information Sciences |
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| 59 | Present and Future Prospects of Protein Structure Prediction Sung-Joon Park Department of Chemistry, Faculty of Science, Kobe University | ||
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Summary: ://theory.chem.sci.kobe-u.ac.jp/ keywords: protein structure prediction, comparative modeling, fold recognition, ab initio, CASP 1. 40 X... 03] § 3 PSI-BLAST PSI-BLAST IMPALA[Schaffer 99] [Wang 04] 3 2 § 1 ab initio ab initio ab ... |
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Source: Takada, Shoji - Department of Biophysics, Kyoto University |
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Collection: Chemistry ; Biotechnology |
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| 60 | 2004__Project 4 Ion and Water Transport in Micro-and Nano-channels | ||
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Summary: challenge of our effort lies with the bridging of molecular dynamics & mesoscopic methods with ab-initio... -scale continuum, as Figure 2 demonstrates. QMD is an ab-initio computational method that is based... , the latter uses forces that are either determined empirically or by performing static electronic ... |
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Source: Georgiadis, John G. - Department of Mechanical and Industrial Engineering, University of Illinois at Urbana-Champaign |
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Collection: Engineering |
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| 61 | Thermodynamics of hexagonalclosepacked iron under Earth's core conditions | ||
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Summary: of hexagonalclosepacked iron are calcu lated by direct ab initio methods over a wide range of pressures... and temperatures relevant to the Earth's core. The ab initio calculations are based on densityfunctional theory... .10.+h 62.50.+p I. INTRODUCTION Abinitio techniques based ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 62 | Section 6 More Quantitative Aspects of Electronic Structure Calculations. | ||
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Summary: Section 6 More Quantitative Aspects of Electronic Structure Calculations. Chapter 17 Electrons... -order corrections to the orbital picture are needed. The discipline of computational ab initio quantum chemistry... , solids, and all other chemical species. The phrase ab ... |
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Source: Simons, Jack - Department of Chemistry, University of Utah |
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Collection: Chemistry |
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| 63 | American Mineralogist, Volume 85, pages xxxxxx, 2000 0003-004X/00/0002xxx$05.00 xxxx | ||
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Summary: set against which to test these different EOS, ab initio electronic structure pseudopotential... to a test material. Of the EOS considered, when compared against ab initio compressional data for hcp... to ensure that the appropriate (ideally obtained from ... |
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Source: Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences ; Materials Science |
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| 64 | (ET)2MM'(SCN)4 [M = K, Rb, Cs, NH4 M' = Hg, Zn] (ET)2MM'(SCN)4 [M = K, Rb, Cs, NH4 M' = Hg, Zn] | ||
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Summary: ;44 DNA VUV-SX TRK GaGdN Gd 4f Fe Co Si Fe ag BL5U Ce 4f electronic structure... #12;48 FMO ab initio HA ab initio 5d ... |
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Source: Mizoguchi, Kenji - Department of Physics, Tokyo Metropolitan University |
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Collection: Physics ; Materials Science |
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| 65 | Fractionation of peptide with disulfide bond for quantum mechanical calculation of interaction energy with molecules | ||
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Summary: curves are computed using the MFCC method at various ab initio levels for a number of interaction... obtained from the corresponding full system ab initio calculations for both peptide/water systems... number of atoms in proteins, the standard quantum chemistry or ab ... |
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Source: Zhang, John Z.H. - Department of Chemistry, New York University |
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Collection: Chemistry |
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| 66 | Protein Structure Analysis Iosif Vaisman | ||
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Summary: Protein Structure Analysis Iosif Vaisman 2009 BINF 731 Protein Modeling Methods · Ab initio methods... · Energy-based methods · Knowledge-based methods Protein Modeling Methods · Ab initio methods: solution... molecular simulation · Knowledge-based methods: homology modeling fold recogniion ... |
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Source: Vaisman, Iosif - Bioinformatics and Computational Biology Program, School of Computational Sciences, George Mason University |
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Collection: Biotechnology |
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| 67 | SnO2: BULK AND SURFACE SIMULATIONS BY AN AB INITIO | ||
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Summary: . The electronic structure of ideal bulk SnO2 is well studied by ab initio calculations (Peltzer y Blanc´a, Svane... ). Reduction and oxidation processes at the SnO2 (110) surface. k-2000 conference "Ab initio (from electronic... SnO2: BULK AND ... |
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Source: Duisburg-Essen, Universität - Fachbereich Physik, Theoretical Low-Temperature Physics Group |
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Collection: Physics |
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| 68 | Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio Quantum Chemistry | ||
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Summary: Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio... and cooperative many-body energies as given by ab initio quantum chemical calculations. The polarization model... ) q ) -C (CJC )-1 Cv (9) q ) -J-1 v q ) -C (CJC )-1 Cv (10) Parameterization from ... |
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Source: Berne, Bruce J. - Department of Chemistry, Columbia University; Li, Yaohang - Department of Computer Science, Old Dominion University |
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Collection: Chemistry ; Computer Technologies and Information Sciences ; Physics |
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| 69 | CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005 | ||
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Summary: CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005 Ab initio protein structure prediction... .1146/annurev.biophys.30.1.173 Abstract: Homology-based comparative modeling, Fold recognition and Ab initio... reviews features of current ab initio methods like ... |
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Source: Batzoglou, Serafim - Department of Computer Science, Stanford University |
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Collection: Biotechnology ; Computer Technologies and Information Sciences |
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| 70 | List of publications. Journal papers. | ||
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Summary: Letters 94, 146403 (2005). 17. Ab-initio investigation of the Invar anomaly in ordered fcc Fe-Pt alloys. S... Review B 71, 144423 (2005). #12;19. Electronic structure analysis of the pressure induced metamagnetic... of Physics: Condensed Matter 17, 7345 (2005). 20. Electronic structure ... |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 71 | Supplemental Material Chemistry of Materials 1997, 9, 28-35. | ||
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Summary: -- 1 -- Supplemental Material Chemistry of Materials 1997, 9, 28-35. Electronic Structure Analysis... -nitropyridine N-oxide (POM) and the models nitromethane and N-methylnitrone were studied with ab initio... electronic structure theory at the RHF level and with the ... |
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Source: Glaser, Rainer - Department of Chemistry, University of Missouri-Columbia |
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Collection: Chemistry |
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| 72 | VOLUME 87, NUMBER 27 P H Y S I C A L R E V I E W L E T T E R S 31 DECEMBER 2001 Calculation of a Deuterium Double Shock Hugoniot from Ab Initio Simulations | ||
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Summary: of a Deuterium Double Shock Hugoniot from Ab Initio Simulations B. Militzer Lawrence Livermore National... calculate the equation of state of dense deuterium with two ab initio simulation techniques, path integral... simulations. In this paper, we compare the Mostovych et al. [9] DS results with ... |
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Source: Ceperley, David M. - National Center for Supercomputing Applications & Department of Physics, University of Illinois at Urbana-Champaign |
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Collection: Physics ; Materials Science |
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| 73 | Multi-Laser-Beam Open-Atmosphere Surface Coating Techniques Based on Precursor Excitation, Photodissociation and Controlled Cooling | ||
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Summary: .) for fast diamond growth; (2) Theoretically (ab initio, molecular dynamics and continuum models) investigate... -Lung Tsai, "Calculation of Thermophysical Properties of CO2 Gas Using an Ab Initio Potential Model... , "Ab Initio Calculations of Infrared Absorption ... |
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Source: Ragsdell, Kenneth M. - Design Engineering Center, University of Missouri-Rolla |
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Collection: Engineering |
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| 74 | MRS BULLETIN VOLUME 32 NOVEMBER 2007 www/mrs.org/bulletin 913 Coupled Quantum | ||
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Summary: -principles electronic structure techniques to continuum solid mechanics, either on the fly with feedback between length... Carlo) provide the most accurate description of electronic structure. Unfortunately, their computational... from equilibrium. Ab initio data are ... |
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Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
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Collection: Chemistry ; Materials Science |
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| 75 | Tight binding description of the electronic response of a molecular device to an applied voltage | ||
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Summary: analyze the effect of an external electric field on the electronic structure of molecules which have been... provides results in good agreement with ab initio calculations and which may be applied to a large number... to the electronic structure of the molecules. We ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 76 | Modeling the dissociation and ionization of a sputtered organic molecule | ||
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Summary: initio'' methods, used for electronic structure calculations, appears to be the most tractable procedure... molecular dynamics and ab initio calculations to gain insight into the ionization and fragmentation... principles. Nevertheless classical MD can provide structural data, which can ... |
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Source: Garrison, Barbara J.- Department of Chemistry, Pennsylvania State University |
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Collection: Chemistry ; Materials Science |
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| 77 | Rustam Z. Khaliullin University of Zrich | ||
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Summary: using Newton`s equation of motion 105-109 cycles! #12;Evaluation of the potential energy Ab initio... Alternatives? Combine the accuracy of an ab initio description of a PES with the computational efficiency... #12;General approach Calculate accurate ab initio ... |
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Source: Swiss Center for Scientific Computing |
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Collection: Computer Technologies and Information Sciences |
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| 78 | Spectrochimica Acta Part A 58 (2002) 673690 Ab initio rotationvibration spectra of HCN and HNC | ||
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Summary: Spectrochimica Acta Part A 58 (2002) 673690 Ab initio rotationvibration spectra of HCN and HNC... Abstract We have calculated an ab initio HCN/HNC linelist for all transitions up to J=25 and 18000 cm-1... of the HNC bands have not been previously studied. Our line intensities reproduce via fully ... |
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Source: Harris, Gregory J. - Department of Physics and Astronomy, University College London |
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Collection: Physics |
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| 79 | IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 20 (2008) 064207 (6pp) doi:10.1088/0953-8984/20/6/064207 | ||
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Summary: ) doi:10.1088/0953-8984/20/6/064207 Unraveling the structure of the h-BN/Rh(111) nanomesh with ab initio... of a single layer of h-BN on top of a Rh(111) surface are discussed in terms of an ab initio generated force... field approach as well as by direct ab initio ... |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 80 | Reevaluating electron-phonon coupling strengths: Indium as a test case for ab initio and many-body theory methods | ||
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Summary: Reevaluating electron-phonon coupling strengths: Indium as a test case for ab initio and many... with state-of-the-art ab initio and many-body theory methods. The ab initio calculations--where electrons... to the value 0.805 quoted for nearly three decades in the ... |
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Source: Freericks, Jim - Department of Physics, Georgetown University; Liu, Amy Y. - Department of Physics, Georgetown University |
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Collection: Physics |
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| 81 | Motif based Hessian matrix for ab initio geometry optimization of nanostructures | ||
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Summary: Motif based Hessian matrix for ab initio geometry optimization of nanostructures Zhengji Zhao, Lin... of the nanosystem, can be used to accelerate ab initio atomic relaxations with speedups of 2 to 4 depending... #12;Atomic position relaxation is one of the most widely used features of a first principles ... |
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Source: Meza, Juan C. - Computational Research Division, Lawrence Berkeley National Laboratory |
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Collection: Computer Technologies and Information Sciences |
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| 82 | Using a classical potential as an ecient importance function for sampling from an ab-initio potential | ||
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Summary: Using a classical potential as an eÆcient importance function for sampling from an ab-initio... Boulevard, Montr#19;eal, Qu#19;ebec, Canada (June 14, 2000) Abstract In this paper the ab-initio potential... uctuating charge molecular mechanics potential to guide Monte-Carlo updates. The ab- initio energies |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 83 | 690 nature materials | VOL 9 | SEPTEMBER 2010 | www.nature.com/naturematerials A joint effort with lasting impact | ||
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Summary: wavefunctions leads to the well-known KohnSham (KS) equations, which determine the electronic structure... the efficiency of the electronic-structure calculations. They showed that if the KS Figure 1 | Artist... zeolite. The transition-state ensemble was simulated using a combination of ab ... |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 84 | Otto F. Sankey This volume honors Otto F. Sankey, Regents | ||
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Summary: edition of FIREBALL, a local orbital, ab initio density functional code to compute the electronic... that interatomic forces should be derived from the electronic structure, not from ad hoc empirical potentials... WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim Dedication #12;he carried ... |
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Source: Drabold, David - Department of Physics and Astronomy, Ohio University |
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Collection: Materials Science ; Physics |
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| 85 | Professor Janik's group utilizes atomistic modeling techniques, mainly first principles based electronic structure methods, to probe the relationship between the | ||
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Summary: electronic structure methods, to probe the relationship between the structure/composition of catalytic... -catalytic systems such as fuel cell electrodes. Electronic structure methods allow us to probe the fundamental... Edition (accepted for publication). 11. C. D. Taylor, M. J. Janik, M. Neurock, R. G. ... |
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Source: Pennsylvania State University, Department of Mechanical and Nuclear Engineering, Electrochemical Engine Center |
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Collection: Engineering ; Energy Storage, Conversion and Utilization |
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| 86 | Solid State Nuclear Magnetic Resonance 27 (2005) 233241 Calculation of bridging oxygen 17 | ||
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Summary: quadrupolar coupling parameters in alkali silicates: A combined ab initio investigation Ted M. Clark, Philip J... -1173, USA Received 14 September 2004; received in revised form 20 January 2005 Abstract Ab initio band... in these compounds were also investigated by performing ab ... |
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Source: Grandinetti, Philip J.- Department of Chemistry, Ohio State University |
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Collection: Chemistry ; Materials Science |
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| 87 | Ab initio study of ground-state properties of the Laves phase compounds TiCr2, ZrCr2, and HfCr2 | ||
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Summary: initio study of the enthalpies of formation, electronic structures and elastic properties... Ab initio study of ground-state properties of the Laves phase compounds TiCr2, ZrCr2, and HfCr2... By the application of an ab initio density functional ... |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 88 | hal-00139976,version1-4Apr2007 Publication in the honor of Prof. T. Fujiwara. | ||
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Summary: of the electronic structure in quasicrystalline materials without adjustable param- eters (ab-initio calculations... . Fujiwara. 2 Electronic structure 2.1 Ab-initio determination of the density of states A way to study... of the unit cell size L0. L2() can be ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 89 | Thermodynamics from first principles: temperature and composition of the Earths core | ||
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Summary: al., 1999; Alfe` et al., 2001). The introduction of molecular dynamics in ab initio calculations (Car... , empirically parameterized potentials were tted to the ab initio calculations. The empirical potential... very similar electronic structure and geometry, as in ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 90 | Physica B 359361 (2005) 145147 Interaction between itinerant and localized electrons at finite | ||
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Summary: structure in Gd on an ab initio level employing the disordered local moment (DLM) formalism developed within... temperatures in pure hcp Gd: an ab initio DLM study Sergii Khmelevskyia,Ã, Ilja Tureka,b , Peter Mohna a Center... Department of Electronic ... |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 91 | Large-scale electronic structure calculation and its application Takeo Hoshi 1 | ||
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Summary: Large-scale electronic structure calculation and its application Takeo Hoshi 1 , Ryu Takayama 1... the applicability is limited, its parameter theory reproduces systematically several ab initio results among |
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Source: Hoshi, Takeo - Department of Applied Mathematics and Physics, Tottori University |
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Collection: Physics ; Materials Science |
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| 92 | B Most of the Lectures,case studies were in Japanese which I did not understand. Basically, the lectures of case | ||
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Summary: symmetry and electronic structure, and fundamentals of ab-initio calculations are given with Japanese |
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Source: Katsumoto, Shingo - Institute for Solid State Physics, University of Tokyo |
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Collection: Materials Science |
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| 93 | MaterialsScienceandEngineeringDepartmentColloquium 4:00 p.m., monday, September 19, 2011 | ||
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Summary: for structure discovery. The first approach - based on evolutionary algorithms coupled to ab-initio relaxations... unexpected quasi-1D and 2D electronic structure in some of these compounds.1 For Eu we identify three phase |
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Source: Shim, Moonsub - Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign |
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Collection: Materials Science |
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| 94 | MATERIALS SCIENCE AND ENGINEERING SEMINAR SERIES | ||
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Summary: by Integrating Ab Initio Calculations with Experiments" Mon., April 23 Dr. Michael J. Heben, National Renewable... Resolution" Fri., Feb. 23 Dr. Taisuke Ohta, Lawrence Berkeley National Lab "Controlling the Electronic... Structure of Graphene Layers" Tues., Mar. 6 Dr. Oded Rabin, University of California, ... |
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Source: Rubloff, Gary W. - Institute for Systems Research, University of Maryland at College Park |
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Collection: Materials Science |
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| 95 | Short Course Mineral Physics: Modeling from the Atomic to the Global Scale | ||
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Summary: : Electronic structure and ab initio theory Day 5 1st hour: Building a terrestrial planet Practicals Day 1 |
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Source: Stixrude, Lars - Department of Geological Sciences, University of Michigan |
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Collection: Geosciences |
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| 96 | Elsevier Editorial System(tm) for Journal of Nuclear Materials Manuscript Draft | ||
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Summary: : Title: Ab initio-based diffusion theory and tracer diffusion in Ni-Cr and Ni-Fe alloys Article Type... Ridge, TN 37831-6376 Dear Dr. Mansur: Enclosed is a paper titled "Ab initio-based diffusion theory... -7366 (fax) Julie.dehn.tucker@gmail.com Cover Letter #12;1 Ab ... |
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Source: Wisconsin at Madison, University of - Department of Engineering Physics, Computational Materials Group |
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Collection: Fission and Nuclear Technologies ; Materials Science |
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| 97 | AUGUSTUS as ab initio method Mario Stanke | ||
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Summary: AUGUSTUS as ab initio method Mario Stanke Institut f¨ur Mikrobiologie und Genetik Universit¨at G... ¨ottingen Germany AUGUSTUS as ab initio method p.1/8 #12;Application Flow Input: DNA sequence s AUGUSTUS... algorithm This parse defines the predicted gene structure (only CDS, 1 transcript). AUGUSTUS as ... |
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Source: Foissac, Sylvain - Centre de Regulació Genòmica, Barcelona |
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Collection: Biotechnology |
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| 98 | Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First Generation Model | ||
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Summary: Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First... interest. The technique allows simulation of realistic-size systems. Employing high-level ab initio data... .22 kcal/mol from their ab initio values, and conformational ... |
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Source: Berne, Bruce J. - Department of Chemistry, Columbia University |
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Collection: Physics ; Chemistry |
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| 99 | Introduction Metal-oxide interfaces play an important role in the field of electronic | ||
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Summary: -oxide interfaces depends on the local atomic and electronic structure at the interface, which provides an answer... - oxide adhesion . In particular, further progress on ab-initio calculations is needed to improve our... of adhesion. From a theoretical point of view ab-initio calculations, e.g. based on ... |
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Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution, |
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Collection: Biology and Medicine ; Environmental Sciences and Ecology |
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| 100 | Ab initio melting curve of molybdenum by the phase coexistence method C. Cazorla and M. J. Gillan | ||
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Summary: Ab initio melting curve of molybdenum by the phase coexistence method C. Cazorla and M. J. Gillan... Received 30 January 2007; accepted 5 April 2007; published online 16 May 2007 Ab initio calculations... and liquid, and the ab initio melting curve is obtained by ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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