Sagamore XIV Program
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August |
13 Wednesday |
14 Thursday |
15 Friday |
16 Saturday |
17 Sunday |
18 Monday |
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8:30 |
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9:00 |
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STh1 |
SFr1 |
SSa1 |
SSu1 |
SMo1 |
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9:30 |
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10:00 |
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10:30 |
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Coffee |
Coffee |
Coffee |
Coffee |
Coffee |
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11:00 |
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11:30 |
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STh2 |
BFr2 |
SSa2 |
SSu2 |
SMo2 |
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12:00 |
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12:30 |
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13:00 |
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Lunch |
Lunch |
Lunch |
Lunch |
Lunch |
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13:30 |
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14:00 |
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14:30 |
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15:00 |
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15:30 |
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16:00 |
Registration |
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16:30 |
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17:00 |
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17:30 |
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Posters |
Posters |
Posters |
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18:00 |
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18:30 |
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19:00 |
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19:30 |
marresearch |
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Rigaku/MSC |
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Asian |
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20:00 |
Sunset |
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Aussie |
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Buffet |
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20:30 |
Dinner |
STh3 |
BBQ |
SSa3 |
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21:00 |
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21:30 |
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22:00 |
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THURSDAY AUGUST 14
Oral session 1: Charge density studies on
heavy-atom
materials Room
B
Chair/Co-chair: Claude Lecomte, Yu Wang
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8:30 |
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Opening remarks Mark Spackman |
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8:40 |
STh1-1 |
BONDING EFFECTS IN LARGE METAL CLUSTER MOLECULES Piero Macchi and Angelo Sironi |
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9:10 |
STh1-2 |
Experimental results on coupled analysis of spin and charge
densities of Y and Gd complexes N. Claiser, B. Gillon, M. Souhassou, C. Lecomte, N. K. Hansen, Y. Pontillon, A. Caneschi, D. Gatteschi, C. Carbonera, A. Bencini, A. Cousson and E. Lelivre-Berna |
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9:40 |
STh1-3 |
Scattering factor calculations and dispersion corrections for
heavy atoms Chris Chantler |
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10:10 |
STh1-4 |
MULTI-TEMPERATURE EDD MEASUREMENT IN RARE-EARTH HEXABORIDES LB6 (L=La, Ce, Sm) K. Tanaka, S. Funahashi, and S. Takagi |
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10:30 |
Coffee break
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Oral
session 2: Instrumentation large and small Room
B
Chair/Co-chair:
Fumitake Itoh, Steve Wilkins
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11:00 |
STh2-1 |
OPPORTUNITIES
FOR RESEARCH AT AUSTRALIAS REPLACEMENT RESEARCH REACTOR R. A. Robinson |
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11:30 |
STh2-2 |
ENPI - THE EUROPEAN NEUTRON POLARIMETRY NETWORK, A STATUS REPORT Francis Tasset |
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12:00 |
STh2-3 |
CURRENT STATUS AND FUTURE PLANS AT THE AUSTRALIAN SYNCHROTRON PROJECT S.W. Wilkins |
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12:30 |
STh2-4 |
CHARGE DENSITIES OF PHOSPHORUS CONTAINING COMPOUNDS AT 20 K Marc Messerschmidt and Peter Luger |
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13:00 |
Lunch |
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Oral session 3: New approaches to measuring
magnetisation densities Room
B
Chair/Co-chair: Rob Robinson, Beatrice Gillon
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20:00 |
STh3-1 |
EXPERIMENTAL ATTEMPTS TO MEASURE NONCOLLINEAR LOCAL MAGNETISATION P.J. Brown |
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20:30 |
STh3-2 |
MAGNETIC EXAFS AS A TOOL TO MEASURE Radial distribution of spin and orbital magnetic moments Andrei Rogalev and Jos Goulon |
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21:00 |
STh3-2 |
Twisted StateS of Fe/Tb multilayerS Katsuyoshi Takano, Kazuhiro Ikeuchi, Hiroshi Sakurai, Hiromi Oike and Fumitake Itoh |
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21:30 |
Close |
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Poster
session 17:00 18:30 Veranda
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SThP-01 |
The Atomistic Origin of the Inverse Piezoelectric Effect in a-SiO2 and a-GaPO4 Jav Davaasambuu, Vasili Kochin, Andreas Pucher, Semen V. Gorfman, Vladimir G. Tsirelson, Peter Blaha and Ullrich Pietsch |
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SThP-02 |
SIMULATION OF COMPTON DOUBLE SCATTERING Yukinobu Kakutani, Akihisa Koizumi and Nobuhiko Sakai |
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SThP-03 |
Direct phase determination of fractional reflection in charge-density-wave crystals using x-ray multiple diffraction Shih-Lin Chang, Chao-Hong Du, Mau-Tsu Tang, Yu. P. Stetsko, Yen-Ru Lee, Tsong-Tze Lin, Shih-Chang Wong and Wen-Shien Sun |
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SThP-04 |
Electrostatic properties of the molecular sieve AlPO4-15 E. Aubert, F. Porcher, M. Souhassou and C. Lecomte |
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SThP-05 |
VIRTUAL EXPERIMENTS FOR THE BUILDUP OF ASPHERICAL ATOM SCATTERING FACTORS OBTAINED BY A NOVEL PARTITIONING SCHEME AND APPLICATION TO A TRIVALINE STRUCTURE Birger Dittrich and Dylan Jayatilaka |
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SThP-06 |
The new quasi-Laue Diffractometer at the Replacement Research Reactor Wim T. Klooster |
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SThP-07 |
New Ionic Model Potential for Semiconductors with Application to Si Teiji Kobayasi and Hisashi Nara |
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SThP-08 |
EFFECTS OF ELECTRON CORRELATION ON MAGNETIC COMPTON Yasunori Kubo |
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SThP-09 |
charge density analysis and dipole moment enhancement in Mna (2-methyl-4-nitroaniline) Andrew Whitten, Mark Spackman, Peter Turner, Wim Klooster, Ross Piltz and Masaru Tachibana |
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SThP-10 |
molecular
electric properties using hirshfeld surfaces: a novel application of surface
integrals Mark Spackman, Andrew Whitten, Joshua McKinnon, Xiaoxiong Meng, and Christopher Radford |
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SThP-11 |
Study of anisotropy in momentum density of cobalt B. K. Sharma, B. L. Ahuja, S. S. Asawat, V. Purvia, Y. Kakutani, A. Koizumi and N. Sakai |
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SThP-12 |
The study of the phases of CDWs under the application of electric fields using multiple x-ray diffraction Chao-Hung Du, Mau-Tsu Tang, Yuri P. Stetsko, Yen-Ru Lee, J. -J. Lee and Shih-Lin Chang |
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SThP-13 |
Charge density studies of polymorphic anti-ulcer agents. the applicability of the electrostatic potential in drug design Jacob Overgaard, Mark P. Waller and David E. Hibbs |
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SThP-14 |
CHARGE DENSITY ANALYSIS OF b-Si3N4 Doug du Boulay, Nobuo Ishizawa and Victor Streltsov |
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SThP-15 |
CHARGE DENSITY STUDY UNDER HIGH PRESSURE Makoto Sakata. Takafumi Itsubo, Eiji Nishibori, Yutakata Moritomo, Norimichi Kojima, Yasuo Ohishi and Masaki Takata |
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SThP-16 |
FERMI SURFACE OF A SHAPE MEMORY ALLOY OF TiNi N. Shiotani, I. Matsumoto, H. Kawata, J. Katsuyama, M. Mizuno, H. Araki and Y. Shirai |
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SThP-17 |
Precise Charge Density Study of CYTOCHROME c-553 By Maximum Entropy Method Masaki Takata, Kenichi Kato, Hiroshi Tanaka, Atsushi Nakagawa and Makoto Sakata |
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SThP-18 |
AN EXPERIMENTAL CHARGE DENSITY STUDY OF SINGLE-COMPONENT
MOLECULAR METALS, Ni(TMDT)2 AND
Au(TMDT)2 E. Nishibori, Y. Fujishiro, M. Takata, M. Sakata, A. Kobayashi, W. Suzuki, E. Fujiwara, H. Tanaka and H. Kobayashi |
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SThP-19 |
MULTIPOLE REFINEMENTS WITH RIGID-BOND AND LINK CONSTRAINTS T. Koritsanszky |
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SThP-20 |
Structural Relationship of b-Sodium (x=0.33) and b/-Copper (x=0.65) vanadium bronzes MxV2O5 Ruslan Ozerov, Victor Streltsov and Alexander Sobolev |
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SThP-21 |
VALENCE STATE OF VANADIUM ATOMS IN b-NaxV2O5 BRONZE Ruslan P. Ozerov, Alexandra A. Alexa and Victor A. Streltsov |
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SThP-22 |
DEVELOPMENT OF MEASURING MAGNETIC COMPTON PROFILES BY GRAZING INCIDENT GEOMETRY Hiroshi Sakurai, Fumitake Itoh, Minoru Ota, Katsuyoshi Takano, Xioxi Liu and Hiroshi Kawata |
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SThP-23 |
MAGNETIC COMPTON PROFILES OF MAGNETIC THIN FILMS AND ANISOTROPY OF Co/Pd MULTILAYER M. Ota, H. Sakurai, F. Itoh, M. Itou and Y. Sakurai |
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SThP-24 |
THE ELECTRON DENSITY TOPOLOGY CHANGES DUE TO THE PHASE TRANSITION IN KMnF3 Yury V. Ivanov and Kiyoaki Tanaka |
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SThP-25 |
STRUCTURE ANALYSIS OF GAS MOLECULEs ADsorbed IN THE NANOCHANNEL OF A COORDINATION POLYMER by the MEM/Rietveld method Yoshiki Kubota, Masaki Takata, Makoto Sakata, Ryo Kitaura, Ryotaro Matsuda, Susumu Kitagawa, Tatsuo Kobayashi, Kouichi Kindo, Yoshimi Mita, Akira Matsuo, Michihiro Kobayashi, Ho-Chol Chang, Tadashi Oszawa and Megumi Suzuki |
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SThP-26 |
Momentum transfer dependence of X-Ray Raman scattering at the Beryllium k-edge M. Volmer, C. Sternemann, J. A. Soininen, H. Nagasawa, M. Paulus, H. Enkisch, G. Schmidt, M. Tolan and W. Schlke |
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SThP-27 |
CONSTRAINED DENSITY FUNCTIONAL THEORY USING X-RAY DIFFRACTION DATA Daniel J. Grimwood |
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SThP-28 |
A WAVEFUNCTION CONSTRAINED JOINTLY TO X-RAY AND POLARISED NEUTRON DIFFRACTION DATA FOR THE Cs3CoCl5 CRYSTAL Dylan Jayatilaka |
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SThP-29 |
CRYSTAL EXPLORER: A GRAPHICAL USER INTERFACE FOR DISPLAYING AND MANIPULATING HIRSHFELD SURFACES AND FINGERPRINTS FOR CRYSTAL ENGINEERING APPLICATIONS Dylan Jayatilaka, Daniel Grimwood and Stephen Wolff |
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SThP-30 |
Study of metal-insulator transition in Rb4C60 by Compton scattering, under pressure Genevieve Loupias, A. A. Sabouri-Dodaran, M. Marangolo, Ch. Bellin, F. Mauri, S. Rabii, Th. Buslaps, M. Mezouar and W. Crichton |
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SThP-31 |
Are
Electron Correlation Effects Observable IN Elastic X-ray Scattering
Experiments? Graham Chandler, Ian Bytheway, Brian Figgis, and Dylan Jayatilaka |
FRIDAY AUGUST 15
Oral session 1: Inelastic X-ray scattering as a
probe of
highly
correlated systems Room
B
Chair/Co-chair:
Malcolm Cooper, Keijo Hamalainen
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8:30 |
SFr1-1 |
INELASTIC MAGNETIC X-RAY SCATTERING FROM HIGHLY CORRELATED ELECTRON SYSTEMS P. A. Montano,Y. Li, J. F. Mitchell,
P. E. Mijnarends, S. Kaprzyk, B. Barbiellini and A. Bansil |
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9:15 |
SFr1-2 |
Electron correlation effects in novel materials: Recent studies of cuprates, manganites and 3D quantum dots Arun Bansil |
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10:00 |
SFr1-3 |
Superconductivity and Ferromagnetism of ZrZn2 Zs. Major, S. B. Dugdale, R. Watts, G. Santi, M. A. Alam, S. M. Hayden, J. A. Duffy, J. W. Taylor, T. Jarlborg, E. Bruno, D. Benea and H. Ebert |
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10:30 |
Coffee break |
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Oral session 2: New persectives in the theory and
comptuation
of the electronic structure of solids Room B
Chair/Co-chair:
Dylan Jayatilaka, Andreas Savin
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11:00 |
SFr2-1 |
WAVE-FUNCTION-BASED AB INITIO METHODS FOR ELECTRONIC STRUCTURE
CALCULATIONS ON INSULATORS Alok Shukla |
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11:40 |
SFr2-2 |
THE SIESTA METHOD: PRESENT STATUS AND FUTURE PROSPECTS Julian D. Gale, Emilio Artacho, Alberto Garca, Javier Junquera, Pablo Ordejn, Daniel Snchez-Portal and Jos M. Solerg |
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12:20 |
SFr2-3 |
SOME NEW DEVELOPMENTS
WITH WAVEFUNCTIONS CONSTRAINED TO EXPERIMENTAL SCATTERING DATA Dylan Jayatilaka |
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13:00 |
Lunch |
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Poster
session 17:00 18:30 Veranda
18:00 |
Rigaku/MSC Aussie BBQ
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SATURDAY AUGUST 16
Oral session 1: Density matrices and electron
densities: new functions and new directions Room
B
Chair/Co-chair:
Julian Gale, Bernardo Barbiellini
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8:30 |
SSa1-1 |
Position and momentum densities complementarity at work, Refining a quantum model from different data sets J. -M. Gillet, S. Ragot and P. J. Becker |
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9:00 |
SSa1-2 |
ELF: FOR the good and for the bad Andreas Savin |
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9:30 |
SSa1-3 |
SINGLE-PARTICLE ORBITALS AND MANY-BODY COMPTON SCATTERING Bernardo Barbiellini |
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10:00 |
SSa1-4 |
CHEMICAL INFORMATION FROM THE SOURCE FUNCTION C. Gatti, F. Cargnoni and L. Bertini |
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10:30 |
Coffee break |
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Oral session 2: Pushing the limits of experimental
charge densities Room
B
Chair/Co-chair:
Mark Spackman, Masaki Takata
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11:00 |
SSa2-1 |
THERMAL MOTION ANALYSIS, A MOLECULAR MEAN FIELD MODEL Hans-Beat Brgi |
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11:30 |
SSa2-2 |
PSEUDOATOM RADIAL FUNCTIONS FROM THEORETICAL MOLECULAR
DENSITIES T. Koritsanszky and A. Volkov |
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12:00 |
SSa2-3 |
MULTIPOLAR REFINEMENT OF PROTEINS : SUCCESS AND PITFALLS B. Guillot, C. Jelsch, A. Podjarny and C. Lecomte |
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12:30 |
SSa2-4 |
Charge density studies Of z' = 2 molecules. possibilities and limitations Dai Hibbs, Mark P. Waller and Jacob Overgaard |
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13:00 |
Lunch |
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Poster
session 17:00 18:30 Veranda
Oral session 3: Collinear and noncollinear spin
densities in electronic materials Room
B
Chair/Co-chair:
Jane Brown, Rob Robinson
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20:00 |
SSa3-1 |
SPIN DENSITIES IN MOLECULE-BASED MAGNETIC COMPOUNDS: first STUDY OF A PHOTO-INDUCED MAGNETIC STATE B. Gillon |
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20:30 |
SSa3-2 |
ENSEMBLE REPRESENTABLE DENSITIES FOR ATOMS AND MOLECULES: ANALYSIS OF POLARISED NEUTRON EXPERIMENTS WHEN SEVERAL ZEEMAN LEVELS ARE POPULATED P. Cassam-Chena |
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21:00 |
SSa3-3 |
OBSERVATION OF ORDERED ORBITAL OF YTiO3 BY THE X-RAY MAGNETIC DIFFRACTION EXPERIMENTS Masahisa Ito, Naruki Tuji, Fumitake Itoh, Hiromichi Adachi, Etsuo Arakawa, Kazumichi Namikawa, Hironori Nakao, Youichi Murakami, Yasujiro Taguchi and Yoshinori Tokura |
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21:30 |
Close |
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SUNDAY AUGUST 17
Oral session 1: Developments in electron momentum
spectroscopy Room
B
Chair/Co-chair:
Erich Weigold, Arun Bansil
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8:30 |
SSu1-1 |
ELECTRON MOMENTUM SPECTROSCOPY OF SINGLE CRYSTAL SILICON AND NICKEL TARGETS M. Vos, C. Bowles, C. Chen, A. S. Kheifets, V. A.
Sashin and E. Weigold |
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9:10 |
SSu1-2 |
Orbital MOMENTUM DENSITIES of chemically similar Molecules using hrems and dft M. J. Brunger, K. L. Nixon, L. Campbell, F. Wang, B.Appelbe, M. Hamilton and D. A. Winkler |
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9:50 |
SSu1-3 |
Probing electron momentum densities in molecules using a new multichannel (e,2e) spectrometer Masahiko Takahashi and Yasuo Udagawa |
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10:30 |
Coffee break |
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Oral session 2: Electronic structure measurements
using electron scattering techniques Room
B
Chair/Co-chair:
Joanne Etheridge, Kenji Tsuda
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11:00 |
SSu2-1 |
CHARGE DENSITY MEASUREMENTS of TRANSITION-METAL OXIDES USING
CONVERGENT-BEAM ELECTRON DIFFRACTION K. Tsuda, Y. Ogata and M. Tanaka |
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11:40 |
SSu2-2 |
CALCULATIONS OF ELECTRON ATOMIC SCATTERING FACTORS AND TEMPERATURE DEPENDENT DEBYE-WALLER FACTORS Lian-Mao Peng |
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12:20 |
SSu2-4 |
THE "COMBINATION METHOD" OF QUANTITATIVE CBED AND X-RAY DIFFRACTION APPLIED TO CORUNDUM Philip N.H.
Nakashima, Victor A. Streltsov and Andrew W.S. Johnson |
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13:00 |
Lunch |
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18:00 |
Asian Buffet
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MONDAY AUGUST 18
Oral session 1: Recent developments in Compton
scattering Room
B
Chair/Co-chair:
Bal Krishna Sharma, Sohrab Rabii
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8:30 |
SMo1-1 |
Recent momentum density study of novel materials Y. Sakurai and M. Itou |
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9:00 |
SMo1-2 |
spin densities in momentum space J. A. Duffy |
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9:30 |
SMo1-3 |
compton-scattering studies on ATOMIC AND MOLECULAR SYSTEMS S. Huotari, M. Hakala,
Sz. Galambosi, S. Manninen, and K. Hmlinen |
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10:00 |
SMo1-4 |
Compton
scattering on Alkali-metal-Doped Silicon Clathrates M. Volmer, C. Sternemann,
J. S. Tse, D. D. Klug, M. Paulus, C. L. Bull, T.
Buslaps, N. Hiraoka, and M. Tolan |
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10:30 |
Coffee break |
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Oral session 2: Topological analyses: current
state-of-the-art Room
B
Chair/Co-chair:
Carlo Gatti, Tibor Koritsanszky
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11:00 |
SMo2-1 |
TOPOLOGICAL ANALYSIS OF 3D GRIDDED ELECTRON DENSITIES P. Rabiller, M. Souhassou, C. Katan, S. Dahoui and C. Lecomte |
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11:30 |
SMo2-2 |
CHARGE-DENSITY STUDY OF THE NON-LINEAR OPTICAL MATERIAL: ZINC (TRIS)THIOUREA SULPHATE Jacqueline M. Cole, Shamus L. G. Husheer, Dima S. Yufit, Judith A. K. Howard and Garry J. McIntyre |
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12:00 |
SMo2-3 |
TOPOLOGICAL CHARACTERIZATION OF INTERMOLECULAR INTERACTIONS Yu Wang, Chi-Rung Lee and Chih-Chieh Wang |
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12:30 |
SMo2-4 |
TOPOLOGICAL FEATURES OF THE ELECTRON DENSITY AND THE BASIN
PROPERTIES IN SOLIDS A. Martn Pends |
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13:00 |
Closing remarks and Lunch |
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