| Sample search results for: ab initio x-ray |
| 1 | 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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| 2 | University of Washington Department of Physics October 25-29 2010 | ||
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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 ... |
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Source: Washington at Seattle, University of - Department of Physics, Electroweak Interaction Research Group - Neutron Beta Decay Time Reversal Invariance Test |
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Collection: Physics |
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| 3 | Real-space Green's Function Approach for Electronic, Optical and Vibrational Spectra | ||
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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 |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 4 | List of publications L. Hozoi, C. Presura, C. de Graaf, and R. Broer, Phys. Rev. B 67, 035117 (2003), | ||
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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 |
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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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| 5 | AN: MR24A-02 TI: Oscillation Laue Analysis (OLA) -A new crystal structure determination method for mineral | ||
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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 ... |
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Source: Downs, Robert T. - Department of Geosciences, University of Arizona |
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Collection: Geosciences |
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| 6 | Dec 2, 3, 4, 2009 Theory days | ||
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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 ... |
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Source: Giraud, Olivier - Laboratoire de Physique Théorique, Université Paul Sabatier |
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Collection: Physics |
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| 7 | Dec 2, 3, 4, 2009 Theory days | ||
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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 ... |
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Source: Giraud, Olivier - Laboratoire de Physique Théorique, Université Paul Sabatier |
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Collection: Physics |
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| 8 | Enginnering Computation Validation Connection Designing ab initio calculations | ||
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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 ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 9 | SHORT COMMUNICATION TASSER-Based Refinement of NMR Structures | ||
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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 |
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Source: Skolnick, Jeff - Center for the Study of Systems Biology, Georgia Institute of Technology |
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Collection: Chemistry ; Biology and Medicine |
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| 10 | Dynamic simulations of X-ray scattering intensities, potential steps, and cyclic | ||
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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 |
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Source: Rikvold, Per Arne - Department of Physics, Florida State University |
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Collection: Physics |
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| 11 | Request for X-ray Powder Diffraction Experiment Lab. Book # ________ Peter Y. Zavalij X-ray Crystallographi Center 091 Chemistry Bldg. / College Park, MD 20742 | ||
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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 |
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Source: Thirumalai, Devarajan - Institute for Physical Science and Technology, University of Maryland at College Park |
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Collection: Chemistry ; Biotechnology |
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| 12 | --University of Washington--Department of Physics--PHYSICS COLLOQUIUM | ||
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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 |
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Source: Washington at Seattle, University of - Department of Physics, Electroweak Interaction Research Group - Neutron Beta Decay Time Reversal Invariance Test |
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Collection: Physics |
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| 13 | ESTIMATION OF THE HYDROGENBOND LENGTHS TO H 3 O + AND H 5 O + | ||
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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 ... |
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Source: Agmon, Noam - Institute of Chemistry, Hebrew University of Jerusalem |
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Collection: Chemistry |
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| 14 | Publications 1. Optical limiting properties of CdS nanowires, Muthukumar Sai, J. Reppert, C.S. Sandeep, S. | ||
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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 ... |
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Source: Preyer, Norris - Department of Physics and Astronomy, College of Charleston |
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Collection: Physics |
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| 15 | 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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| 16 | MICROSTRUCTURE OF A RAPIDLY QUENCHED NANOCRYSTALLINE Hf11Ni89 ALLOY FROM X-RAY DIFFRACTION | ||
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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 ... |
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Source: Gubicza, Jenõ - Department of Materials Physics, Eötvös Loránd University |
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Collection: Materials Science ; Physics |
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| 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 | ||
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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 ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 18 | 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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| 19 | JOURNAL DE PHYSIQUE Colloque C9, suppl6ment au n012, Tome 48, decembre 1987 | ||
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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 ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 20 | Automating first-principles phase diagram calculations | ||
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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" ... |
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Source: van de Walle, Axel - Department of Materials Science and Engineering, Northwestern University |
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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. | ||
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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 |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 22 | 22842294 Nucleic Acids Research, 2008, Vol. 36, No. 7 Published online 20 February 2008 doi:10.1093/nar/gkn064 | ||
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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 ... |
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Source: Ray, David - Department of Biochemistry and Molecular Biology, Mississippi State University |
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Collection: Environmental Sciences and Ecology |
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| 23 | JOURNAL DE PHYSIQUE Colloque C7, supplment au n12, Tome 43, dcembre 1982 page C7-323 | ||
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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 |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 24 | Overbending of the longitudinal optical phonon branch in diamond as evidenced by inelastic neutron and x-ray scattering | ||
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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 ... |
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Source: Weinstein, Benard.A. - Department of Physics, State University of New York at Buffalo |
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Collection: Materials Science |
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| 25 | Nature of the Structural Transformations in B2O3 Glass under High Pressure V. V. Brazhkin,1,* Y. Katayama,2 | ||
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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 ... |
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Source: Dove, Martin - Department of Earth Sciences, University of Cambridge |
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Collection: Materials Science ; Geosciences |
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| 26 | 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: ) 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 ... |
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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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| 27 | RIJKSUNIVERSITEIT GRONINGEN Transmission electron microscopy | ||
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Summary: ....................................................................... 16 2.2 Quantitative X- Ray Microanalysis........................................................ 19... .................................................................................................................. 93 6 ........................... ... |
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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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| 28 | Synchrotron-Based Time-Resolved X-ray Solution Scattering (Liquidography) | ||
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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 ... |
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Source: Ihee, Hyotcherl - Department of Chemistry, Korea Advanced Institute of Science and Technology |
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Collection: Chemistry |
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| 29 | 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 ab initio ... |
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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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| 30 | High-resolution x-ray diffraction microscopy of specifically labeled yeast cells | ||
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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 ... |
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Source: Mohseni, Hooman - Department of Electrical and Computer Engineering, Northwestern University |
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Collection: Engineering |
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| 31 | The ab initio Simulation of the Earth's Core Author(s): D. Alfe, M J. Gillan, L. Vocadlo, J. Brodholt, G. D. Price | ||
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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; ... |
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Source: Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences |
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| 32 | 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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| 33 | Probing the LargeScale Structure with the REFLEX Cluster Survey | ||
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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 ... |
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Source: Reiprich, Thomas - Department of Astronomy, University of Virginia |
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Collection: Physics |
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| 34 | 2874 IEEE TRANSACTIONS ON MAGNETICS, VOL. 40, NO. 4, JULY 2004 Beyond Element-Specific Magnetism: Resolving | ||
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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 |
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Source: Haskel, Daniel - Advanced Photon Source, Argonne National Laboratory |
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Collection: Materials Science ; Physics |
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| 35 | 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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| 36 | 1 INTRODUCTION The electrical charge developed on oxide and silicate | ||
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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, ... |
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Source: South Bohemia, University of - Faculty of Science |
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Collection: Multidisciplinary Databases and Resources ; Environmental Sciences and Ecology |
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| 37 | 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core | ||
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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 ... |
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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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| 38 | Elastic displacements and step interactions on metallic surfaces: GIXD and ab initio study of Au(332) | ||
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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 ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 39 | Curriculum Vitae, October 16, 2009 Work Address Personal Address | ||
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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 |
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Source: Beichner, Robert J. - Department of Physics, North Carolina State University |
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Collection: Multidisciplinary Databases and Resources ; Physics |
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| 40 | Communication www.rsc.org/chemcomm | ||
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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 ... |
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Source: Balaram , P. - Molecular Biophysics Unit, Indian Institute of Science, Bangalore |
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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, | ||
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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 ... |
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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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| 42 | Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting cathodes | ||
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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 ... |
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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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| 43 | INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 15 (2003) S2387S2395 PII: S0953-8984(03)62668-8 | ||
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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$30.00 © 2003 IOP Publishing Ltd Printed in the UK... and Grandinetti [18] used ab initio ... |
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Source: Grandinetti, Philip J.- Department of Chemistry, Ohio State University |
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Collection: Chemistry ; Materials Science |
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| 44 | Daniel Haskel, Ph.D. Post: Advanced Photon Source 431/E008 Office: (630) 252-7758 | ||
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Summary: dichroic diffraction of CP x-rays from crystals using ab-initio calculations of resonant scattering factors... transitions, Superconductivity, X-ray Magnetic Circular Dichroism (XMCD), X-ray Resonant Magnetic Scattering... (XRMS), X-ray Absorption Fine Structure (XAFS). CURRENT RESEARCH ... |
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Source: Haskel, Daniel - Advanced Photon Source, Argonne National Laboratory |
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Collection: Materials Science ; Physics |
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| 45 | Daniel Haskel, Ph.D. Post: Advanced Photon Source 431/E008 Office: (630) 252-7758 | ||
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Summary: dichroic diffraction of CP x-rays from crystals using ab-initio calculations of resonant scattering factors... transitions, Superconductivity, X-ray Magnetic Circular Dichroism (XMCD), X-ray Resonant Magnetic Scattering... (XRMS), X-ray Absorption Fine Structure (XAFS). CURRENT RESEARCH ... |
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Source: Haskel, Daniel - Advanced Photon Source, Argonne National Laboratory |
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Collection: Materials Science ; Physics |
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| 46 | Ser. A Mathematics 2004 Vol.47 Supp. 92--100 -"$#%"'&("0) molecular dynamics simulation on | ||
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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 ... |
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Source: Gong, Xingao - Department of Physics, Fudan University |
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Collection: Materials Science ; Physics |
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| 47 | JOURNAL DE PHYSIQUE Colloque C9, supplbment au n012, Tome 48, dbcembre 1987 | ||
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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 ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 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 | ||
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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 . ... |
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Source: Dove, Martin - Department of Earth Sciences, University of Cambridge |
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Collection: Materials Science ; Geosciences |
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| 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 | ||
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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 |
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Source: Marcus, Charles - Department of Physics, Harvard University |
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Collection: Materials Science |
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| 50 | Analytical services The Department of Chemistry in the school of EPS offers a comprehensive package of analytical and technical services to | ||
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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 ... |
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Source: Greenaway, Alan - Department of Physics, Heriot-Watt University |
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Collection: Engineering ; Physics |
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| 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 | ||
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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 ... |
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Source: Ade, Harald W.- Department of Physics, North Carolina State University |
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Collection: Physics |
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| 52 | New Light on Disordered Ensembles: Ab Initio Structure Determination of One Particle from Scattering Fluctuations of Many Copies | ||
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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 ... |
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Source: Saldin, Dilano - Department of Physics, University of Wisconsin-Milwaukee |
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Collection: Physics |
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| 53 | This journal is c The Royal Society of Chemistry 2011 Mol. BioSyst. Cite this: DOI: 10.1039/c1mb05207a | ||
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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 ... |
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Source: Cheng, Jianlin Jack - Department of Computer Science, University of Missouri-Columbia |
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Collection: Computer Technologies and Information Sciences |
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| 54 | FoXS: a web server for rapid computation and fitting of SAXS profiles | ||
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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 |
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Source: Sali, Andrej - Department of Biochemistry and Biophysics, University of California at San Francisco |
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Collection: Biology and Medicine ; Biotechnology |
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| 55 | Molecular simulation study of the c,,42... superlattice structure of alkanethiol self-assembled monolayers on Au,,111... | ||
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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 ... |
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Source: Zhang, Luzheng - Department of Chemical Engineering, University of Washington at Seattle |
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Collection: Materials Science |
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| 56 | Molecular simulation study of the c,,42... superlattice structure of alkanethiol self-assembled monolayers on Au,,111... | ||
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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 ... |
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Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology |
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Collection: Materials Science |
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| 57 | Electric Double Layer at Metal Oxide Surfaces: Static Properties of the Cassiterite-Water Interface | ||
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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 ... |
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Source: South Bohemia, University of - Faculty of Science |
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Collection: Multidisciplinary Databases and Resources ; Environmental Sciences and Ecology |
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| 58 | 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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| 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. | ||
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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 ... |
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Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University |
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Collection: Chemistry |
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| 60 | Depth dependent local structures in CoPt thin films N.M. Souza-Neto1, A.Y. Ramos2 H.C.N. Tolentino2 and Y. Joly2 | ||
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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) ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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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 | ||
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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 ... |
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Source: Gubicza, Jenõ - Department of Materials Physics, Eötvös Loránd University |
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Collection: Materials Science ; Physics |
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| 62 | Angle-resolved x-ray absorption near edge structure study of vertically aligned single-walled carbon nanotubes | ||
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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 |
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Source: Resasco, Daniel - School of Chemical Engineering and Materials Science, University of Oklahoma |
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Collection: Materials Science |
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| 63 | Physics of the Earth and Planetary Interiors 140 (2003) 101125 The properties of iron under core conditions from first | ||
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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 ... |
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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; Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences ; Materials Science ; Physics |
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| 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 ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 65 | Resolving the Optical Spectrum of Water: Coordination and Electrostatic Effects A. Hermann,1 | ||
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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 |
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|
Source: Schmidt, Wolf Gero - Department Physik, Universität Paderborn |
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Collection: Materials Science |
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| 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 ... |
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Source: Ade, Harald W.- Department of Physics, North Carolina State University |
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Collection: Physics |
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| 67 | J. PHYS. ZV FRANCE 7 (1997) Colloque C2, Supplement au Journal de Physique III d'avril I997 | ||
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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 |
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|
Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 68 | "Using' what we got": Calculating X-ray Spectra for Non-Equilibrium Plasmas | ||
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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 |
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|
Source: Dewey, Daniel - Kavli Institute for Astrophysics and Space Research, Massachusetts Institute of Technology (MIT) |
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Collection: Physics |
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| 69 | 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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| 70 | Heavy Particle Atomic Collisions in Astrophysics | ||
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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 ... |
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|
Source: Stancil, Phillip C. - Department of Physics and Astronomy, University of Georgia |
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Collection: Physics |
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| 71 | 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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| 72 | 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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| 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,, | ||
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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 ... |
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|
Source: Li, Yaohang - Department of Computer Science, Old Dominion University; Straub, John E. - Department of Chemistry, Boston University |
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Collection: Chemistry ; Computer Technologies and Information Sciences |
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| 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 ... |
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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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| 75 | A MOLECULAR AND QUANTUM MECHANICAL STUDY OF INDOLE-3-ACETIC ACID | ||
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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 ... |
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|
Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas |
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Collection: Chemistry |
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| 76 | JOURNAL DE PHYSIQUE Colloque C4, supplkment au no 7, Tome 39, Juillet 1978,page C4-120 EXTENDED X-RAY ABSORPTION FINE STRUCTURE | ||
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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 ... |
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|
Source: Ecole Polytechnique, Centre de mathématiques |
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|
Collection: Mathematics |
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| 77 | Characterization of Microstructure of Severely Deformed Titanium by X-ray Diffraction Profile Analysis | ||
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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 |
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|
Source: Gubicza, Jenõ - Department of Materials Physics, Eötvös Loránd University |
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Collection: Materials Science ; Physics |
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| 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) ... |
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|
Source: South Bohemia, University of - Faculty of Science |
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Collection: Multidisciplinary Databases and Resources ; Environmental Sciences and Ecology |
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| 79 | Annu. Rev. Biophys. Biomol. Struct. 2004. 33:15776 doi: 10.1146/annurev.biophys.33.110502.140405 | ||
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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 ... |
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|
Source: SUNY at Stony Brook, Department of Physics and Astronomy, X-ray Optics and mMcroscopy Grouip |
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Collection: Physics |
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| 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 ... |
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|
Source: Oganov, Artem R. - Departments of Geosciences & Physics and Astronomy, SUNY at Stony Brook |
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Collection: Materials Science ; Physics |
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| 81 | Structure of the icosahedral Ti-Zr-Ni quasicrystal R. G. Hennig* | ||
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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 ... |
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|
Source: Henley, Christopher L. - Department of Physics, Cornell University |
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Collection: Physics ; Materials Science |
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| 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 ... |
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|
Source: Bejerano, Gill - Departments of Computer Science & Developmental Biology, Stanford University |
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Collection: Computer Technologies and Information Sciences ; Biology and Medicine |
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| 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 ... |
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|
Source: Lin, Jung-Fu "Afu" - Department of Geological Sciences, University of Texas at Austin |
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|
Collection: Geosciences ; Materials Science |
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| 84 | JOURNAL DE PHYSIQUE Colloque C9, suppl6ment au n012, Tome 48, dkcembre 1987 | ||
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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 |
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|
Source: Ecole Polytechnique, Centre de mathématiques |
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|
Collection: Mathematics |
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| 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 |
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|
Source: Gubicza, Jenõ - Department of Materials Physics, Eötvös Loránd University |
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Collection: Materials Science ; Physics |
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| 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 |
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|
Source: Steinle-Neumann, Gerd - Bayerisches Geoinstitut, Universität Bayreuth |
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Collection: Geosciences |
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| 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 ... |
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|
Source: Henley, Christopher L. - Department of Physics, Cornell University |
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Collection: Physics ; Materials Science |
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| 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 ... |
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|
Source: Zhang, Luzheng - Department of Chemical Engineering, University of Washington at Seattle |
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|
Collection: Materials Science |
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| 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 ... |
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|
Source: Gubicza, Jenõ - Department of Materials Physics, Eötvös Loránd University |
|||
|
Collection: Materials Science ; Physics |
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| 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 ... |
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|
Source: Dewey, Daniel - Kavli Institute for Astrophysics and Space Research, Massachusetts Institute of Technology (MIT) |
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|
Collection: Physics |
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| 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 ... |
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|
Source: Black, Robert X. - School of Earth and Atmospheric Sciences, Georgia Institute of Technology |
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|
Collection: Geosciences ; Environmental Sciences and Ecology |
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| 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 ... |
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|
Source: Pacific Northwest National Laboratory, Building Systems Program |
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|
Collection: Energy Storage, Conversion and Utilization |
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| 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 ... |
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|
Source: Foissac, Sylvain - Centre de Regulació Genòmica, Barcelona |
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|
Collection: Biotechnology |
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| 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 ... |
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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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| 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 |
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| 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 |
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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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| 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 ... |
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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; Shen, Guoyin - High Pressure Collaborative Access Team (HPCAT), Carnegie Institution of Washington; Voèadlo, Lidunka - Department Earth Sciences, University College London |
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|
Collection: Chemistry ; Geosciences ; Materials Science ; Physics |
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| 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 ... |
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|
Source: Guedel, Manuel - Institut für Astronomie, Universität Wien |
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|
Collection: Physics |
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| 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 ... |
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|
Source: Oganov, Artem R. - Departments of Geosciences & Physics and Astronomy, SUNY at Stony Brook |
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|
Collection: Materials Science ; Physics |
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| 100 | Protein Simulations in Confined Environments Murat Cetinkaya1 | ||
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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 ... |
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Source: Demirel, Melik C. - Department of Engineering Science and Mechanics, Pennsylvania State University |
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Collection: Materials Science |
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