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Sample search results for: ab initio x-ray

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1 images/logoetsf Introduction Electron Energy Loss Spectroscopy Applications: Nanotubes and Graphene Perspectives
 

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 ...

  

Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique

 

Collection: Materials Science

 
2 University of Washington Department of Physics October 25-29 2010
 

Summary:  - and third-generation synchro- tron light sources has, over the last few decades, helped make x- ray... phases of matter. There are now dozens of x-ray beamlines worldwide dedicated entirely using the many... of the occupied electronic states by x-ray emission spectroscopy (XES) has seen comparatively little ...

  

Source: Washington at Seattle, University of - Department of Physics, Electroweak Interaction Research Group - Neutron Beta Decay Time Reversal Invariance Test

 

Collection: Physics

 
3 Real-space Green's Function Approach for Electronic, Optical and Vibrational Spectra
 

Summary:  in recent years both in ab initio calculations and in the interpretation of various x-ray and electron... to x-ray energies. The theory is illustrated with a number of applications and comparisons with other

  

Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique

 

Collection: Materials Science

 
4 List of publications L. Hozoi, C. Presura, C. de Graaf, and R. Broer, Phys. Rev. B 67, 035117 (2003),
 

Summary:  , and R. Broer, Phys. Rev. B 64, 165104 (2001), X-ray spec- troscopy at the Mn K-edge in LaMnO3: an ab... , Int. J. Quantum Chem. 91, 57 (2003), Ori- gin of the chemical shift in x-ray absorption near... initio study. L. Hozoi, A. H. de Vries, C. de Graaf, P. S. Bagus, and R. Broer, to be submitted, Ni 3s

  

Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution,

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
5 AN: MR24A-02 TI: Oscillation Laue Analysis (OLA) -A new crystal structure determination method for mineral
 

Summary:  capabilities of single crystal X-ray diffraction and X-ray absorption spectroscopy. The method is based... deconvolution through measurement of X-ray attenuation coefficient of metal foils inserted into incident beam... elements in the periodic table, and allows the routine ab initio ...

  

Source: Downs, Robert T. - Department of Geosciences, University of Arizona

 

Collection: Geosciences

 
6 Dec 2, 3, 4, 2009 Theory days
 

Summary:  /laser irradiation Ab initio methods Time dependent DFT Direct/indirect mechanisms Effects of solvent ... Contact : P... , Dresden) Core-shell systems in strong X-ray pulses December 3, 2009 09:00 - 10:00 : F. S. Zhang (Beijing... from Ab Initio and hybrid quantum mechanics/molecular ...

  

Source: Giraud, Olivier - Laboratoire de Physique Théorique, Université Paul Sabatier

 

Collection: Physics

 
7 Dec 2, 3, 4, 2009 Theory days
 

Summary:  /laser irradiation Ab initio methods Time dependent DFT Direct/indirect mechanisms Effects of solvent ... Contact : P... , Dresden) Core-shell systems in strong X-ray pulses December 3, 2009 09:00 - 10:00 : F. S. Zhang (Beijing... Bruxelles, Bruxelles) Ionization and charge transfer in DNA from Ab ...

  

Source: Giraud, Olivier - Laboratoire de Physique Théorique, Université Paul Sabatier

 

Collection: Physics

 
8 Enginnering Computation Validation Connection Designing ab initio calculations
 

Summary:  Dielectric function Abs EELS X-ray R index #12;Enginnering Computation Validation Connection Linear... Dielectric function Abs EELS X-ray R index #12;Enginnering Computation Validation Connection Linear... Dielectric function Abs EELS X-ray R index ...

  

Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique

 

Collection: Materials Science

 
9 SHORT COMMUNICATION TASSER-Based Refinement of NMR Structures
 

Summary:  be moved closer to their correspond- ing X-ray counterparts by automatic refinement procedures... by both NMR and X-ray experiments. Interestingly, by starting from NMR structures, the majority (79... %) of TASSER refined models show a structural shift toward their X-ray structures. On average, the TASSER

  

Source: Skolnick, Jeff - Center for the Study of Systems Biology, Georgia Institute of Technology

 

Collection: Chemistry ; Biology and Medicine

 
10 Dynamic simulations of X-ray scattering intensities, potential steps, and cyclic
 

Summary:  Dynamic simulations of X-ray scattering intensities, potential steps, and cyclic voltammograms... to experiment 2. Dynamic Monte Carlo * Thermally activated barrier hopping * Barriers estimated from vacuum ab-initio... * Structure factors available from Surface X-ray Scattering * CV data available * Comparison can yield

  

Source: Rikvold, Per Arne - Department of Physics, Florida State University

 

Collection: Physics

 
11 Request for X-ray Powder Diffraction Experiment Lab. Book # ________ Peter Y. Zavalij X-ray Crystallographi Center 091 Chemistry Bldg. / College Park, MD 20742
 

Summary:  Request for X-ray Powder Diffraction Experiment Lab. Book # ________ Peter Y. Zavalij X-ray... ½ 4 Analysis: a Ab initio Indexing /cell 1 b Unit Cell Refinement /cell ½ c Profille/Full Pattern

  

Source: Thirumalai, Devarajan - Institute for Physical Science and Technology, University of Maryland at College Park

 

Collection: Chemistry ; Biotechnology

 
12 --University of Washington--Department of Physics--PHYSICS COLLOQUIUM
 

Summary:  Gildardo Rivas, UW Physics 1:30 P.M., Rm. C-421, PAT "AB INITIO CALCULATION OF OPTICAL CONSTANTS FROM UV... TO X-RAY" General Examination Adam B. Clark, UW Physics 3:30 P.M., Rm. C-520, PAT "THE DILATION

  

Source: Washington at Seattle, University of - Department of Physics, Electroweak Interaction Research Group - Neutron Beta Decay Time Reversal Invariance Test

 

Collection: Physics

 
13 ESTIMATION OF THE HYDROGENBOND LENGTHS TO H 3 O + AND H 5 O +
 

Summary:  liquid water [7]. e Ab­initio H 13 O + 6 structure [3]. f Ab­initio H 9 O + 4 structure [3]. g X­ray... ]. The radial density function from acidic aqueous solu­ tions, as measured by X­ray [7] or neutron diffraction... be useful to have a simple method of calibrating the ab­initio ...

  

Source: Agmon, Noam - Institute of Chemistry, Hebrew University of Jerusalem

 

Collection: Chemistry

 
14 Publications 1. Optical limiting properties of CdS nanowires, Muthukumar Sai, J. Reppert, C.S. Sandeep, S.
 

Summary:  -methylaniline in the S0 and S1 states studied by ab initio calculations and resonant two-photon ionization spectroscopy W... structure and vibrations of p-diaminobenzene studied by ab initio calculations. W.B.Tzeng and K.Narayanan, J... , C6D5NHD and C6D5ND2 in the S1 state by ab ...

  

Source: Preyer, Norris - Department of Physics and Astronomy, College of Charleston

 

Collection: Physics

 
15 Annu. Rev. Phys. Chem. 1997. 48:24370 Copyright c 1997 by Annual Reviews Inc. All rights reserved
 

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 ...

  

Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University

 

Collection: Chemistry ; Materials Science

 
16 MICROSTRUCTURE OF A RAPIDLY QUENCHED NANOCRYSTALLINE Hf11Ni89 ALLOY FROM X-RAY DIFFRACTION
 

Summary:  1 MICROSTRUCTURE OF A RAPIDLY QUENCHED NANOCRYSTALLINE Hf11Ni89 ALLOY FROM X-RAY DIFFRACTION J... was produced by melt-spinning. The X-ray phase analysis shows that the as-quenched ribbon consists of mainly... of crystallites, the measured physical intensity profiles are fitted by the well established ab ...

  

Source: Gubicza, Jenõ - Department of Materials Physics, Eötvös Loránd University

 

Collection: Materials Science ; Physics

 
17 JOURNAL DE PHYSIQUE Colloque C4, supplkment au no 10, Tome 32, Octobre 1971,page C4-151 INTERPRETATION OF X-RAY EMISION SPECTRA OF MOLECULES
 

Summary:  -151 INTERPRETATION OF X-RAY EMIS§ION SPECTRA OF MOLECULES R. MANNE Department of Quantum Chemistry, Uppsala... - sitionsentreetatsdoublement ionises. Abstract. -A review is given of a method for the interpretation of X-ray emission from... mole cules. The main part of the X-ray emissionspectra is related to the singly ionized ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
18 LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A
 

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 ...

  

Source: Scerri, Eric - Department of Chemistry and Biochemistry, University of California at Los Angeles

 

Collection: Multidisciplinary Databases and Resources ; Chemistry

 
19 JOURNAL DE PHYSIQUE Colloque C9, suppl6ment au n012, Tome 48, decembre 1987
 

Summary:  - The oxygen and nitrogen X-ray spectra for the N20 molecule--- have been calculated using an ab initio... for the nonnal X-ray spectral profile. For example, a series of ab i n i t i o calculations for spectator X-ray... JOURNAL DE PHYSIQUE Colloque C9, suppl6ment au ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
20 Automating first-principles phase diagram calculations
 

Summary:  expansion construction MAPS Monte Carlo Simulations Emc2 (MIT Ab-initio Phase Stability Code) (Easy Monte... Carlo Code) Lattice geometry Ab-initio code parameters Ab-initio code Thermodynamic quantities Phase... states Array of processors MAPS Lattice geometry Ab-initio code parameters Alloy theory "Engine" ...

  

Source: van de Walle, Axel - Department of Materials Science and Engineering, Northwestern University

 

Collection: Materials Science


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21 X-RAY PRODUCTION BY ION BOMBARDMENT Physikalisches Institut der Universitt Wrzburg, D-87 Wrzburg, R. F. A.
 

Summary:  31 X-RAY PRODUCTION BY ION BOMBARDMENT W. HINK Physikalisches Institut der Universität Würzburg, D... The available experimental and theoretical results on ion induced X-rays are briefly surveyed. From experimental... the separation of projectile and target atom, which are filled under emission of X-rays or Auger

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
22 22842294 Nucleic Acids Research, 2008, Vol. 36, No. 7 Published online 20 February 2008 doi:10.1093/nar/gkn064
 

Summary:  .1093/nar/gkn064 Empirical comparison of ab initio repeat finding programs Surya Saha1,2,3 , Susan Bridges1... repetitive elements in an ab initio manner, i.e. without using prior sequence data. Here we present... the results of side-by-side evaluations of six of the most widely used ab ...

  

Source: Ray, David - Department of Biochemistry and Molecular Biology, Mississippi State University

 

Collection: Environmental Sciences and Ecology

 
23 JOURNAL DE PHYSIQUE Colloque C7, supplment au n12, Tome 43, dcembre 1982 page C7-323
 

Summary:  population and radial parameters from ab-initio theory and refinement of X-ray and polarised neutron re... . Les résultats sont comparés aux calculs ab-initio d'orbitales moléculaires. 27 % des spins sont... de charge. Les résultats d'un calcul D.H.F. ab-initio sont en accord approximatif avec les

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
24 Overbending of the longitudinal optical phonon branch in diamond as evidenced by inelastic neutron and x-ray scattering
 

Summary:  and x-ray scattering J. Kulda,1 H. Kainzmaier,2 D. Strauch,2 B. Dorner,1 M. Lorenzen,3 and M. Krisch3 1... by a joint inelastic neutron and x-ray experiment. The observed overbending of 1.5, 0.5, and 0.2 meV along... the , , and directions, respectively confirms previous ab initio lattice-dynamics ...

  

Source: Weinstein, Benard.A. - Department of Physics, State University of New York at Buffalo

 

Collection: Materials Science

 
25 Nature of the Structural Transformations in B2O3 Glass under High Pressure V. V. Brazhkin,1,* Y. Katayama,2
 

Summary:  -pressure polyamorphism of B2O3 glass using x-ray diffraction up to 10 GPa in the 300­ 700 K temperature range, in situ... of boron atoms in the fourfold-coordinated state at P < 10 GPa is smaller than was assumed from inelastic x-ray... are broad in hydrostatic conditions. On the basis of ab initio ...

  

Source: Dove, Martin - Department of Earth Sciences, University of Cambridge

 

Collection: Materials Science ; Geosciences

 
26 INSTITUTE OF PHYSICS PUBLISHING MEASUREMENT SCIENCE AND TECHNOLOGY Meas. Sci. Technol. 16 (2005) 296301 doi:10.1088/0957-0233/16/1/039
 

Summary:  ) 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 Abstract Accurate ab initio methods... in computer speed and ab initio algorithms have now ...

  

Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University

 

Collection: Materials Science

 
27 RIJKSUNIVERSITEIT GRONINGEN Transmission electron microscopy
 

Summary:  ....................................................................... 16 2.2 Quantitative X- Ray Microanalysis........................................................ 19... .................................................................................................................. 93 6 ........................... ...

  

Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution,

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
28 Synchrotron-Based Time-Resolved X-ray Solution Scattering (Liquidography)
 

Summary:  34 Synchrotron-Based Time-Resolved X-ray Solution Scattering (Liquidography) Shin-ichi Adachi1... be directly translated into a molecular structure at the atomic level. In contrast, with the advance of X-ray... synchrotron sources that can generate high-flux, ultrashort X-ray pulses, time-resolved X-ray ...

  

Source: Ihee, Hyotcherl - Department of Chemistry, Korea Advanced Institute of Science and Technology

 

Collection: Chemistry

 
29 Gilles Zerah Large scale parallel ab initio electronic structure
 

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 ab initio ...

  

Source: Knyazev, Andrew - Department of Mathematics, University of Colorado at Denver

 

Collection: Mathematics

 
30 High-resolution x-ray diffraction microscopy of specifically labeled yeast cells
 

Summary:  . Phys Rev Lett 89:088303 1­4. 27. Chapman H, et al. (2006) High resolution ab initio three-dimensional x-ray... High-resolution x-ray diffraction microscopy of specifically labeled yeast cells Johanna Nelsona,1... of Colorado at Boulder, Boulder, CO, and approved March 11, 2010 (received for review September ...

  

Source: Mohseni, Hooman - Department of Electrical and Computer Engineering, Northwestern University

 

Collection: Engineering

 
31 The ab initio Simulation of the Earth's Core Author(s): D. Alfe, M J. Gillan, L. Vocadlo, J. Brodholt, G. D. Price
 

Summary:  The ab initio Simulation of the Earth's Core Author(s): D. Alfe, M J. Gillan, L. Vocadlo, J... The ab initio simulation of the Earth's core BY D. ALFE1 2, M. J. GILLAN2, L. VOCADLO1, J. BRODHOLT1... cores with a liquid Fe containing ca. 10% S (or Si) and 8% 0. Keywords: Earth's core; iron; ...

  

Source: Voèadlo, Lidunka - Department Earth Sciences, University College London

 

Collection: Chemistry ; Geosciences

 
32 ENS'05 Paris, France, 14-16 December 2005 STRUCTURE, MAGNETISM AND DYNAMICS OF
 

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 ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
33 Probing the LargeScale Structure with the REFLEX Cluster Survey
 

Summary:  distribution power spectrum to the mass density fluctuations can be calculated ab­initio (see e.g. Bardeen et... al. 1986, Bond et al. 1991). X­ray astronomy has offered a unique tool to efficiently detect and char... the gravitational potential well of the clusters, the X­ray emission is an equally robust parameter for a ...

  

Source: Reiprich, Thomas - Department of Astronomy, University of Virginia

 

Collection: Physics

 
34 2874 IEEE TRANSACTIONS ON MAGNETICS, VOL. 40, NO. 4, JULY 2004 Beyond Element-Specific Magnetism: Resolving
 

Summary:  with resonant scattering of circularly polarized (CP) X-rays to extract element- and site-specific magnetism... magnetic scattering, XMCD. I. INTRODUCTION THE ability of X-ray based techniques to separate magnetic... in studies of complex magnetic materials. In the case of X-ray magnetic cir- cular dichroism (XMCD

  

Source: Haskel, Daniel - Advanced Photon Source, Argonne National Laboratory

 

Collection: Materials Science ; Physics

 
35 Computer Coupling of Phase Diagrams and Thermochemistry 31 (2007) 427 www.elsevier.com/locate/calphad
 

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 ...

  

Source: Burton, Benjamin P. - Ceramics Division, National Institute of Standards and Technology (NIST)

 

Collection: Materials Science

 
36 1 INTRODUCTION The electrical charge developed on oxide and silicate
 

Summary:  complexation model. Only the X-ray and ab ini- tio/MD input enable unambiguous determination of the actual... as microelec- trophoresis measurements from 25 to 250°C; X-ray standing wave and crystal truncation rod studies... - tron X-ray standing wave (XSW) and crystal trunca- tion rod (CTR) studies (Fenter, ...

  

Source: South Bohemia, University of - Faculty of Science

 

Collection: Multidisciplinary Databases and Resources ; Environmental Sciences and Ecology

 
37 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core
 

Summary:  10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core By D. A l f µe1;2 , M. J... : Earth's core; iron; ab initio; molecular dynamics; computational mineral physics 1. Introduction... the physical Phil. Trans. R. Soc. Lond. A (2002) #12;The ab initio ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London

 

Collection: Geosciences ; Materials Science ; Physics

 
38 Elastic displacements and step interactions on metallic surfaces: GIXD and ab initio study of Au(332)
 

Summary:  Elastic displacements and step interactions on metallic surfaces: GIXD and ab initio study of Au... of steps on the Au(332) vicinal surface, using a combination of grazing incidence X-ray diffraction (GIXD... ), anisotropic linear elasticity (ALE) theory, and ab initio density functional ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
39 Curriculum Vitae, October 16, 2009 Work Address Personal Address
 

Summary:  State University, Raleigh, NC 1990 - 92 Postdoctoral Associate, X-ray Spectro-Microscopy, SUNY, Stony... Brook, NY 1986 - 90 Graduate Research Assistant, X-ray Microscopy, SUNY Stony Brook, NY 1985 - 86... 1998- present International Advisory Committee, Int. Conference on X-ray Microscopy, Member 1996

  

Source: Beichner, Robert J. - Department of Physics, North Carolina State University

 

Collection: Multidisciplinary Databases and Resources ; Physics

 
40 Communication www.rsc.org/chemcomm
 

Summary:  ...O­C, 135.3°). Our ab initio determination of the crystal structure of Piv- Pro-Gly-NHMe from powder X-ray... Communication www.rsc.org/chemcomm CHEMCOMM Ab initio structure determination of a peptide b... -turn from powder X-ray diffraction data Emilio Tedesco,a ...

  

Source: Balaram , P. - Molecular Biophysics Unit, Indian Institute of Science, Bangalore

 

Collection: Biology and Medicine


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41 Structure and dynamics of liquid iron under Earth's core conditions Research School of Geological and Geophysical Sciences, Birkbeck College and University College London,
 

Summary:  to be in the region of 5000 K. Experiments using the diamond-anvil cell5­9 can be performed up to 200 GPa, and x-ray... 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 ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collection: Physics ; Geosciences

 
42 Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting cathodes
 

Summary:  Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting... and Engineering, 1509 University Avenue, Madison, WI 53706 (Received XX September, 2009) ABSTRACT Microwave, x-ray... functional theory (DFT) based ab initio modeling is used to explore the ...

  

Source: Wisconsin at Madison, University of - Department of Engineering Physics, Computational Materials Group

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
43 INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 15 (2003) S2387S2395 PII: S0953-8984(03)62668-8
 

Summary:  .edu Received 25 April 2003 Published 23 July 2003 Online at stacks.iop.org/JPhysCM/15/S2387 Abstract Ab initio... . In a series of ab initio calculations 0953-8984/03/312387+09$30.00 © 2003 IOP Publishing Ltd Printed in the UK... and Grandinetti [18] used ab initio ...

  

Source: Grandinetti, Philip J.- Department of Chemistry, Ohio State University

 

Collection: Chemistry ; Materials Science

 
44 Daniel Haskel, Ph.D. Post: Advanced Photon Source 431/E008 Office: (630) 252-7758
 

Summary:  dichroic diffraction of CP x-rays from crystals using ab-initio calculations of resonant scattering factors... transitions, Superconductivity, X-ray Magnetic Circular Dichroism (XMCD), X-ray Resonant Magnetic Scattering... (XRMS), X-ray Absorption Fine Structure (XAFS). CURRENT RESEARCH ...

  

Source: Haskel, Daniel - Advanced Photon Source, Argonne National Laboratory

 

Collection: Materials Science ; Physics

 
45 Daniel Haskel, Ph.D. Post: Advanced Photon Source 431/E008 Office: (630) 252-7758
 

Summary:  dichroic diffraction of CP x-rays from crystals using ab-initio calculations of resonant scattering factors... transitions, Superconductivity, X-ray Magnetic Circular Dichroism (XMCD), X-ray Resonant Magnetic Scattering... (XRMS), X-ray Absorption Fine Structure (XAFS). CURRENT RESEARCH ...

  

Source: Haskel, Daniel - Advanced Photon Source, Argonne National Laboratory

 

Collection: Materials Science ; Physics

 
46 Ser. A Mathematics 2004 Vol.47 Supp. 92--100 -"$#%"'&("0) molecular dynamics simulation on
 

Summary:  that of bulk and obviously depends on the par- ticle size6 798 . Recently X-ray experiments show a pressure... is not accessible in any experiments. The sophisticated Copyright by Science in China Press 2004 #12;Ab-initio... . In this paper we show that this method can be equally implemented to the ab-initio MD simulation. 2 ...

  

Source: Gong, Xingao - Department of Physics, Fudan University

 

Collection: Materials Science ; Physics

 
47 JOURNAL DE PHYSIQUE Colloque C9, supplbment au n012, Tome 48, dbcembre 1987
 

Summary:  JOURNAL DE PHYSIQUE Colloque C9, supplbment au n012, Tome 48, dbcembre 1987 AN AB-INITIO STUDY OF X-RAY... the intensity of the X-ray emission spectra where the transition probabilities and the partial densities... interest in the spectroscopic measurements the soft X-ray emission and absorption spectra of ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
48 First-principles calculations of structural changes in B2O3 glass under pressure K. Trachenko,1 V. V. Brazhkin,2 G. Ferlat,3 M. T. Dove,1 and Emilio Artacho1,4
 

Summary:  -pressure region and compares the current ab initio results with our recent x-ray diffraction experiments6... volumetric and in situ x-ray measurements of B2O3 glass under pressure have recently been reported.6 In order... indirect inelastic x-ray experiments5 see below for more details . ...

  

Source: Dove, Martin - Department of Earth Sciences, University of Cambridge

 

Collection: Materials Science ; Geosciences

 
49 The aim of the collaborative research group "ENano Nanoanalysis for Energy Technologies" to be established at TU Dresden in the framework of the European Social Fund (ESF) in the Federal State
 

Summary:  Tunneling Microscopy (supervisor: Prof. Dr. Bernd Kieback) · X-ray and Electron Tomography... -ion bat- teries with high local resolution (supervisor: Prof. Dr. Alexander Michaelis) · Ab-initio... . Dr. Eckhard Beyer) · Modelling and preparation of multilayer Laue lenses for high resolution x-ray

  

Source: Marcus, Charles - Department of Physics, Harvard University

 

Collection: Materials Science

 
50 Analytical services The Department of Chemistry in the school of EPS offers a comprehensive package of analytical and technical services to
 

Summary:  in either methanol or acetonitrile. X-Ray crystallography and computing We have a Bruker Nonius X8-Apex2 CCD... Bruker AXS) P4 4-circle X-ray diffractometer since April 1995 when the Crystallography Service at Heriot... -empirical and ab initio quantum mechanical calculations. #12;Scientific glassblowing ...

  

Source: Greenaway, Alan - Department of Physics, Heriot-Watt University

 

Collection: Engineering ; Physics

 
51 Inner-Shell Excitation Spectroscopy of Polymer and Monomer Isomers of Dimethyl S. G. Urquhart, A. P. Hitchcock,*, A. P. Smith, H. Ade, and E. G. Rightor
 

Summary:  , 1996; In Final Form: January 10, 1997X The C 1s X-ray absorption spectra (XAS) of poly... polymeric (XAS) form. Ab initio calculations are used to provide a detailed interpretation of the spectra... either synchrotron-based X-ray absorption (XAS) in a scanning transmission X-ray ...

  

Source: Ade, Harald W.- Department of Physics, North Carolina State University

 

Collection: Physics

 
52 New Light on Disordered Ensembles: Ab Initio Structure Determination of One Particle from Scattering Fluctuations of Many Copies
 

Summary:  New Light on Disordered Ensembles: Ab Initio Structure Determination of One Particle from... report on the first experimental ab initio reconstruction of an image of a single particle from... is applicable to identical particles frozen in space or time (as by snapshot diffraction from an ...

  

Source: Saldin, Dilano - Department of Physics, University of Wisconsin-Milwaukee

 

Collection: Physics

 
53 This journal is c The Royal Society of Chemistry 2011 Mol. BioSyst. Cite this: DOI: 10.1039/c1mb05207a
 

Summary:  into four different categories: (1) ab initio, or sequence only, (2) clustering, (3) template based and (4... the basis for each category and briefly discuss some implementations. Ab initio methods The distinguishing... feature of ab initio approaches is that they ...

  

Source: Cheng, Jianlin Jack - Department of Computer Science, University of Missouri-Columbia

 

Collection: Computer Technologies and Information Sciences

 
54 FoXS: a web server for rapid computation and fitting of SAXS profiles
 

Summary:  Small angle X-ray scattering (SAXS) is an increas- ingly common technique for low-resolution struc... applications, such as comparing a conformation in solution with the corresponding X-ray structure, modeling... . These applications require rapid computation of a SAXS profile from a molecular structure. FoXS (Fast X-Ray

  

Source: Sali, Andrej - Department of Biochemistry and Biophysics, University of California at San Francisco

 

Collection: Biology and Medicine ; Biotechnology

 
55 Molecular simulation study of the c,,42... superlattice structure of alkanethiol self-assembled monolayers on Au,,111...
 

Summary:  structure of alkanethiols on Au 111 based on an accurate force field developed from ab initio quantum... of alkanethiol SAMs by various experimental techniques, e.g., low-energy atom diffraction LEAD ,4 x-ray... important term in the force field. To study the Au­S interaction, Sellers et al.24 performed ab ...

  

Source: Zhang, Luzheng - Department of Chemical Engineering, University of Washington at Seattle

 

Collection: Materials Science

 
56 Molecular simulation study of the c,,42... superlattice structure of alkanethiol self-assembled monolayers on Au,,111...
 

Summary:  structure of alkanethiols on Au 111 based on an accurate force field developed from ab initio quantum... of alkanethiol SAMs by various experimental techniques, e.g., low-energy atom diffraction LEAD ,4 x-ray... important term in the force field. To study the Au­S interaction, Sellers et al.24 performed ab ...

  

Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology

 

Collection: Materials Science

 
57 Electric Double Layer at Metal Oxide Surfaces: Static Properties of the Cassiterite-Water Interface
 

Summary:  ) at ambient conditions was studied by means of molecular dynamics simulations and X-ray crystal truncation rod... and to experimental axial density distributions found by X-ray experiments. Although significant differences were... . Explicit use of the Sn-O bond lengths based on ab initio calculations and ...

  

Source: South Bohemia, University of - Faculty of Science

 

Collection: Multidisciplinary Databases and Resources ; Environmental Sciences and Ecology

 
58 Present and Future Prospects of Protein Structure Prediction Sung-Joon Park Department of Chemistry, Faculty of Science, Kobe University
 

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 ...

  

Source: Takada, Shoji - Department of Biophysics, Kyoto University

 

Collection: Chemistry ; Biotechnology

 
59 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.
 

Summary:  .; Wolfe, S.; Mislow, K.; Ab initio molecular orbital calculations on silaethylene H2Si=CH2... -3370. 8. Schlegel, H. B.; Wolfe, S.; Bernardi, F.; Ab initio computation of force constants. I. The second... .; Ab initio computation of force constants. II. The estimation ...

  

Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University

 

Collection: Chemistry

 
60 Depth dependent local structures in CoPt thin films N.M. Souza-Neto1, A.Y. Ramos2 H.C.N. Tolentino2 and Y. Joly2
 

Summary:  .ramos@grenoble.cnrs.fr Abstract. X-ray absorption spectroscopy (XAS) has been used to clarify the thickness- dependent magnetic... -of-plane geometries and supported by ab initio calculations. A depth dependence in the chemical order is revealed... 's depth. Analysis techniques based on X-ray diffraction (XRD) ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics


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61 X-ray diffraction study of crystallite size-distribution and strain in carbon blacks T. Ungr, J. Gubicza, G. Ribrik and T. W. Zerda1
 

Summary:  X-ray diffraction study of crystallite size-distribution and strain in carbon blacks T. Ungár, J... blacks by a recently developed procedure of X-ray diffraction peak profile analysis. The Fourier... coefficients of the measured physical profiles are fitted by Fourier coefficients of well established ab ...

  

Source: Gubicza, Jenõ - Department of Materials Physics, Eötvös Loránd University

 

Collection: Materials Science ; Physics

 
62 Angle-resolved x-ray absorption near edge structure study of vertically aligned single-walled carbon nanotubes
 

Summary:  , angular-dependent x-ray ab- sorption near edge structure XANES spectroscopy provides such a capability... Angle-resolved x-ray absorption near edge structure study of vertically aligned single... -walled carbon nanotube SWNT forest was studied by using angular-dependent C K-edge x-ray absorption near edge

  

Source: Resasco, Daniel - School of Chemical Engineering and Materials Science, University of Oklahoma

 

Collection: Materials Science

 
63 Physics of the Earth and Planetary Interiors 140 (2003) 101125 The properties of iron under core conditions from first
 

Summary:  .V. All rights reserved. Keywords: Earth's core; Molecular dynamics; Ab initio methods; Iron 1... be modelled accu- rately by quantum mechanical methods. Thus, below we outline the essential ab initio... behaviour at core pressures, and ab initio estimates of the high ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London

 

Collection: Chemistry ; Geosciences ; Materials Science ; Physics

 
64 Elastic and magnetic effects on the infrared phonon spectra of MnF2 R. Schleck, Y. Nahas, and R. P. S. M. Lobo
 

Summary:  are complemented by low temperature X-ray diffraction and ab-initio calculations. First principles cal- culations... . We show that the phonon spectrum undergoes a clear renormalization at TN . The ab-initio calculation... . The large change in the lattice parameters with temperature seen by X-ray diffraction ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
65 Resolving the Optical Spectrum of Water: Coordination and Electrostatic Effects A. Hermann,1
 

Summary:  results support the conventional fourfold coordinated water, as obtained from ab initio molecular... open issues concern- ing the structural properties of its ubiquitous liquid phase: A recent x-ray... of crystal structures (x-ray and neutron diffraction) can pro- vide detailed information on ordered phases

  

Source: Schmidt, Wolf Gero - Department Physik, Universität Paderborn

 

Collection: Materials Science

 
66 Electronic structure of transition metal high-k dielectrics: interfacial band offset energies for microelectronic devices
 

Summary:  . Studies by X-ray photoelectron spectroscopy (XPS), Auger electron spectroscopy (AES) and X-ray absorption... spectroscopy (XAS) are combined with ab initio calculations to identify the compositional variation of the band... .55.þf; 73.20.At Keywords: Ab initio ...

  

Source: Ade, Harald W.- Department of Physics, North Carolina State University

 

Collection: Physics

 
67 J. PHYS. ZV FRANCE 7 (1997) Colloque C2, Supplement au Journal de Physique III d'avril I997
 

Summary:  OxidationState,Local Structure,andAb-Initio XAFS Modelingof Chromium in ContaminatedSoils andModel Compounds... , combined with the ab-initio multiple scattering code FEFF 7, to model the structuresof Cr compoundsand Cr... successin ab-initio modeling of the near-edge structureof Cr model compounds, accurately simulating the Cr

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
68 "Using' what we got": Calculating X-ray Spectra for Non-Equilibrium Plasmas
 

Summary:  "Using' what we got": Calculating X-ray Spectra for Non-Equilibrium Plasmas Daniel Dewey M... .I.T., Cambridge, MA 02139 USA Abstract. It is desirable to calculate the X-ray emission spectrum from a (region... , hydrodynamics, plasmas, radiation mechanisms: thermal, supernova remnants, X-rays: ISM PACS: 32.30.Rj, 98.38.Mz

  

Source: Dewey, Daniel - Kavli Institute for Astrophysics and Space Research, Massachusetts Institute of Technology (MIT)

 

Collection: Physics

 
69 Protein Structure Analysis Iosif Vaisman
 

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 ...

  

Source: Vaisman, Iosif - Bioinformatics and Computational Biology Program, School of Computational Sciences, George Mason University

 

Collection: Biotechnology

 
70 Heavy Particle Atomic Collisions in Astrophysics
 

Summary:  to the emission of x­rays from Jovian and cometary atmospheres and to supernova ejecta are briefly described... ab initio MOCC calculations for select #12; systems is in progress as well as a collaboration... capture processes are presented. JOVIAN ATMOSPHERES Auroral x­ray emission from Jupiter was ...

  

Source: Stancil, Phillip C. - Department of Physics and Astronomy, University of Georgia

 

Collection: Physics

 
71 IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 20 (2008) 064207 (6pp) doi:10.1088/0953-8984/20/6/064207
 

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 ...

  

Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien

 

Collection: Physics ; Materials Science

 
72 CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005
 

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 ...

  

Source: Batzoglou, Serafim - Department of Computer Science, Stanford University

 

Collection: Biotechnology ; Computer Technologies and Information Sciences

 
73 All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins A. D. MacKerell, Jr.,*,, D. Bashford,, M. Bellott,, R. L. Dunbrack, Jr.,, J. D. Evanseck,,
 

Summary:  surfaces supplemented with ab initio results. The peptide backbone bonding parameters were optimized... the atomic charges, were determined by fitting ab initio interaction energies and geometries of complexes... demonstrate that use of ab initio structural and ...

  

Source: Li, Yaohang - Department of Computer Science, Old Dominion University; Straub, John E. - Department of Chemistry, Boston University

 

Collection: Chemistry ; Computer Technologies and Information Sciences

 
74 Multi-Laser-Beam Open-Atmosphere Surface Coating Techniques Based on Precursor Excitation, Photodissociation and Controlled Cooling
 

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 ...

  

Source: Ragsdell, Kenneth M. - Design Engineering Center, University of Missouri-Rolla

 

Collection: Engineering

 
75 A MOLECULAR AND QUANTUM MECHANICAL STUDY OF INDOLE-3-ACETIC ACID
 

Summary:  , MNDO, AM1, PM3) and ab initio (about twenty DFT, RHF and B3LYP basis sets). Bond length matrix mxn (m... from crystal structure was optimized using various methods. In general, ab initio bond lengths... similar basis sets of ab initio and also methods of the same ...

  

Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas

 

Collection: Chemistry

 
76 JOURNAL DE PHYSIQUE Colloque C4, supplkment au no 7, Tome 39, Juillet 1978,page C4-120 EXTENDED X-RAY ABSORPTION FINE STRUCTURE
 

Summary:  JOURNAL DE PHYSIQUE Colloque C4, supplkment au no 7, Tome 39, Juillet 1978,page C4-120 EXTENDED X-RAY... ;cesderniers peuvent Etre obtenus par analysede systemes modeles connus ou par des calculs ab initio. Si la... , faites par Citrin, Eisenberger et Hewltt seront presentees. Abstract. -Extended X-ray ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
77 Characterization of Microstructure of Severely Deformed Titanium by X-ray Diffraction Profile Analysis
 

Summary:  Characterization of Microstructure of Severely Deformed Titanium by X-ray Diffraction Profile... deformation, X-ray peak profile analysis. Abstract. Nanocrystalline titanium was produced by equal channel... and the dislocation structure were determined by fitting ab-initio theoretical functions to the Fourier coefficients

  

Source: Gubicza, Jenõ - Department of Materials Physics, Eötvös Loránd University

 

Collection: Materials Science ; Physics

 
78 1 INTRODUCTION Theories of the mineral-water interface or electrical
 

Summary:  the ab initio structures fairly accurately. These surface structures and force field parameters were used... be needed to improve upon these re- sults. 3 RESULTS 3.1 Ab initio structures and adsorption energies... , respectively) and to ab initio results (2.25 Å) ...

  

Source: South Bohemia, University of - Faculty of Science

 

Collection: Multidisciplinary Databases and Resources ; Environmental Sciences and Ecology

 
79 Annu. Rev. Biophys. Biomol. Struct. 2004. 33:15776 doi: 10.1146/annurev.biophys.33.110502.140405
 

Summary:  under the influence of intense femtosecond hard X-ray pulses. http://arxiv.org/abs/physics/0306102 31... .110502.140405 First published online as a Review in Advance on January 12, 2004 TAKING X-RAY DIFFRACTION TO THE LIMIT... : Macromolecular Structures from Femtosecond X-Ray Pulses and Diffraction Microscopy ...

  

Source: SUNY at Stony Brook, Department of Physics and Astronomy, X-ray Optics and mMcroscopy Grouip

 

Collection: Physics

 
80 Lattice Dynamics of MgO at High Pressure: Theory and Experiment Subrata Ghose,1
 

Summary:  O at 35 GPa, utilizing inelastic x-ray scattering, and the comparison with ab initio calculations. Our... by inelastic x-ray scattering using synchrotron radiation and a diamond-anvil cell. The experimentally observed... phonon branches are in remarkable agreement with ab ...

  

Source: Oganov, Artem R. - Departments of Geosciences & Physics and Astronomy, SUNY at Stony Brook

 

Collection: Materials Science ; Physics


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81 Structure of the icosahedral Ti-Zr-Ni quasicrystal R. G. Hennig*
 

Summary:  is used, combining x-ray- and neutron- diffraction data with results from ab initio relaxations... by invoking similarities to periodic crystalline phases, diffraction data, and the results from ab initio... -squares refinement of diffraction data with results from ab ...

  

Source: Henley, Christopher L. - Department of Physics, Cornell University

 

Collection: Physics ; Materials Science

 
82 An Overview of Protein Structure Prediction: From Homology to Ab Initio
 

Summary:  An Overview of Protein Structure Prediction: From Homology to Ab Initio Final Project For Bioc218... , comparative modeling, threading or fold recognition, and Ab Initio prediction, is described. The accuracy... ) homology modeling, 2) threading or fold recognition, and 3) Ab ...

  

Source: Bejerano, Gill - Departments of Computer Science & Developmental Biology, Stanford University

 

Collection: Computer Technologies and Information Sciences ; Biology and Medicine

 
83 X-ray Raman scattering study of MgSiO3 glass at high pressure: Implication for triclustered MgSiO3 melt in
 

Summary:  X-ray Raman scattering study of MgSiO3 glass at high pressure: Implication for triclustered MgSiO3... -silicate melts), using high-pressure x-ray Raman spectroscopy up to 39 GPa, in which high-pressure oxygen K... ), as evidenced from ab initio molecular dynamics simulations of the SiO2 melt at high pressures ...

  

Source: Lin, Jung-Fu "Afu" - Department of Geological Sciences, University of Texas at Austin

 

Collection: Geosciences ; Materials Science

 
84 JOURNAL DE PHYSIQUE Colloque C9, suppl6ment au n012, Tome 48, dkcembre 1987
 

Summary:  IN MOLECULAR X-RAY FLUORESCENCE D.W. LINDLE, P.L. COWAN, R.E. LaVILLA, T. JACH, R.D. DESLATTES, R.C.C. PERERA... * and B. KARLIN" National Bureau of Standards, Gaithersburg, MD 20899, U.S.A. "center for X-Ray Optics... National Laboratory, Upton, NY 11973, U.S.A. Abstract Highly polarized x-ray fluorescence has been observed

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
85 CRYSTALLITE SIZE DISTRIBUTION AND DISLOCATION DENSITY IN NANOCRYSTALLINE SILICON NITRIDE POWDERS PRODUCED BY TWO
 

Summary:  were investigated by high resolution X-ray diffraction. The first sample was crystallized from... of well established ab initio functions of size and strain peak profiles. The anisotropic broadening... isotherms was in good agreement with that obtained from X-rays. The powder produced by silicon nitridation

  

Source: Gubicza, Jenõ - Department of Materials Physics, Eötvös Loránd University

 

Collection: Materials Science ; Physics

 
86 Mg2SiO4 liquid under high pressure from molecular dynamics Omar Adjaoud a
 

Summary:  coordination at room pressure to 7-fold coordination at 24GPa. Medium range order in Mg2SiO4 as expressed by X-ray... can be measured with X-rays or neutrons and reveal structural correlations between different... the properties mentioned above, but the interpretation of integrated structural signals such as X-ray or neutron

  

Source: Steinle-Neumann, Gerd - Bayerisches Geoinstitut, Universität Bayreuth

 

Collection: Geosciences

 
87 Empirical oscillating potentials for alloys from ab-initio fits Marek Mihalkovic,1,2
 

Summary:  Empirical oscillating potentials for alloys from ab-initio fits Marek Mihalkovic,1,2 C. L. Henley,1... By fitting to a database of ab-initio forces and energies, we can extract pair potentials for alloys... , which can be unfeasible with current fast ab- initio codes using density functional theory, such as ...

  

Source: Henley, Christopher L. - Department of Physics, Cornell University

 

Collection: Physics ; Materials Science

 
88 Molecular Simulation Study of Alkyl Monolayers on Si(111) Luzheng Zhang
 

Summary:  : molecularsubstitution,substitutionpattern,andmolecular orientation on the Si(111) surface. Ab initio quantum chemical... goniometry, ellipsometry, X-ray reflectivity, and X-ray photoelectron spectroscopy (XPS) measurements have... quite different results in various properties. For example, film thickness ...

  

Source: Zhang, Luzheng - Department of Chemical Engineering, University of Washington at Seattle

 

Collection: Materials Science

 
89 RESEARCHARTICLE JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY
 

Summary:  and Dislocation Structure in Nanocrystalline HfNi5 Determined by X-Ray Diffraction Profile Analysis J. Gubicza,a G... by melt-spinning. The x-ray phase analysis shows that the as-quenched ribbon consists mainly... are fitted by the Fourier coefficients of well established ab initio functions of size and ...

  

Source: Gubicza, Jenõ - Department of Materials Physics, Eötvös Loránd University

 

Collection: Materials Science ; Physics

 
90 "Usin' what we got": Calculating X-ray Spectra
 

Summary:  "Usin' what we got": Calculating X-ray Spectra for Non-Equilibrium Plasmas Daniel Dewey and John C... . Houck M.I.T. Center for Space Research #12;2XDAP'04 D.Dewey Abstract It is desirable to calculate the X-ray... -parallel Sedov solution * "Ab initio" models "Build" a model to agree with observation Used as ...

  

Source: Dewey, Daniel - Kavli Institute for Astrophysics and Space Research, Massachusetts Institute of Technology (MIT)

 

Collection: Physics

 
91 EAS 6221 -Mineral Surface Geochemistry 3 credit hours.
 

Summary:  of structure: X-ray diffraction Surface structure concept of most energetically favorable termination in vacuo... terminations in situ terminations determination of structure X-ray photoelectron spectroscopy Auger electron... spectroscopy X-ray absorption spectroscopy fine structure crystal truncation rod Adsorption ...

  

Source: Black, Robert X. - School of Earth and Atmospheric Sciences, Georgia Institute of Technology

 

Collection: Geosciences ; Environmental Sciences and Ecology

 
92 www.emsl.pnl.gov ACTINIDE CHEMISTRY MEETS COMPUTATION
 

Summary:  these simulations can be used to interpret experimental extended x-ray absorption fine structure (EXAFS) data... the actinide can be reduced, and/or incorporated, or new species can be formed. Ab initio dynamics simu- lation... ): 124507, 2008) Ab initio dynamics simulation of actinyl ...

  

Source: Pacific Northwest National Laboratory, Building Systems Program

 

Collection: Energy Storage, Conversion and Utilization

 
93 AUGUSTUS as ab initio method Mario Stanke
 

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 ...

  

Source: Foissac, Sylvain - Centre de Regulació Genòmica, Barcelona

 

Collection: Biotechnology

 
94 Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa)
 

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 ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collection: Physics ; Geosciences

 
95 Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa)
 

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 ...

  

Source: Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London

 

Collection: Chemistry ; Geosciences ; Materials Science

 
96 IEEE Trans Nucl Sci (TNS-00379-2007) (in press) 1 Abstract--We describe the design and operation of a high-
 

Summary:  , arrays of automated furnaces, a dual-beam X-ray generator for diffractometery and luminescence... spectroscopy, a pulsed X-ray generator for time response measurements, computer-controlled sample changers... thermal analysis to sense chemical reactions, 3) an X-ray diffractometer, 4) software for matching

  

Source: Lee, Jason R. - Data Intensive Distributed Computing Group, Distributed Systems Department, National Energy Research Scientific Computing Center, Lawrence Berkeley National Laboratory

 

Collection: Computer Technologies and Information Sciences

 
97 References and Notes 1. A. Ashkin, J. M. Dziedzic, J. E. Bjorkholm, S. Chu, Opt.
 

Summary:  by nuclear resonant inelastic x-ray scattering to 153 gigapascals and calculated from ab initio theory... (9, 13), and zone-center E2g Raman phonon spectra (14). Nuclear resonant inelastic x-ray scattering... - non velocity (VD) (18) is as much as 20% higher than the ultrasonic and x-ray ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London; Shen, Guoyin - High Pressure Collaborative Access Team (HPCAT), Carnegie Institution of Washington; Voèadlo, Lidunka - Department Earth Sciences, University College London

 

Collection: Chemistry ; Geosciences ; Materials Science ; Physics

 
98 4/8/09 11:01 PMPlanetary Science Advances with the International X-ray Observatory Page 1 of 2http://cdsads.u-strasbg.fr/abs/2009AAS...21345413F
 

Summary:  4/8/09 11:01 PMPlanetary Science Advances with the International X-ray Observatory Page 1 of 2http://cdsads.u-strasbg.fr/abs... Science Advances with the International X-ray Observatory Authors: Feigelson, Eric; Elsner, R.; Glassgold... : American Astronomical Society Bibliographic Code: 2009AAS...21345413F Abstract ...

  

Source: Guedel, Manuel - Institut für Astronomie, Universität Wien

 

Collection: Physics

 
99 May 19, 2011 CURRICULUM VITAE
 

Summary:  oxalate: X-ray diffraction study and ab initio simulations. Z. Krist. 221, 186-197. 27. Ghose S., Krisch M... Publishers, Dordrecht. 1. Oganov A.R., Brodholt J.P., Price G.D. (2002). Ab initio theory of thermoelasticity... ., Lyakhov A.O. (2011). Denser than ...

  

Source: Oganov, Artem R. - Departments of Geosciences & Physics and Astronomy, SUNY at Stony Brook

 

Collection: Materials Science ; Physics

 
100 Protein Simulations in Confined Environments Murat Cetinkaya1
 

Summary:  , Pennsylvania State University, University Park, 16802, PA Keywords: Elastic Network Model, Ab initio... , such as elastic network model. At the atomic interaction level, we used ab initio simulations to calculate... -8 In this paper, we combined coarse-grained molecular dynamics simulations with ...

  

Source: Demirel, Melik C. - Department of Engineering Science and Mechanics, Pennsylvania State University

 

Collection: Materials Science


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