Date: Saturday, August 10, Time: 3:30 - 3:55, Room: 613
BUILDING BRIDGES BETWEEN THEORY AND EXPERIMENT
Mark A. Spackman [email protected]
Session Chair: Karlheinz Schwarz
Institut Fur Technische Elektrochemie
Technische Universitat Wien
Getreidenmarkt 9/158
A-1060 Wien AUSTRIA
Phone: 43 1 58801x5188
Fax: 43 1 586 8937
[email protected]
Program Contact: K. Hermansson
Chemistry Dept.
Uppsala Univ.
Box 531
S-75121 Uppsala, SWEDEN
46 18 18 3767
46 18 50 8542
[email protected]
(E0078) MS09.02.01
Date: Saturday, August 10, Time: 3:30 - 3:55, Room: 613
BUILDING BRIDGES BETWEEN THEORY AND EXPERIMENT
Mark A. Spackman
[email protected]
(E0262) MS09.02.02
Date: Saturday, August 10, Time: 3:55 - 4:10, Room: 613
CORUNDUM BY DENSITY FUNCTIONAL THEORY AND HARTREE-FOCK CALCULATIONS
Karlheinz Schwarz and Peter Blaha
[email protected]
(E1067) MS09.02.03
Date: Saturday, August 10, Time: 4:10 - 4:30, Room: 613
BRAGG DIFFRACTION MEASUREMENTS ON CORUNDUM USING SYNCHROTRON RADIATION
C.G. Van Beek , H.P. Weber, P. Pattison and B.M. Craven
[email protected]
(E0082) MS09.02.04
Date: Saturday, August 10, Time: 4:30 - 4:55, Room: 613
BOND CHARACTERIZATION OF CHROMIUM-FISCHER CARBENE COMPLEXES
Yu Wang (TAIWAN ROC), C. C. Wang, H. J. Liu, K. J. Lin, L. K. Chou and K. S. Chan
[email protected]
(S0588) MS09.02.05
Date: Saturday, August 10, Time: 4:55 - 5:20, Room: 613
TOPOLOGY OF THE INTERATOMIC INTERACTIONS
C. Lecomte and E. Espinosa
[email protected]
(E1470) PS09.02.06
Session: II, Board: 228, Room: Not Yet Assigned
A SIMPLE METHOD FOR PREDICTING ELECTRON DENSITIES IN COMPLEX AND FLEXIBLE MOLECULES APPLICATIONS TO CONFORMATIONAL ANALYSIS
Pierre J. Becker , Emmanuel Bec and Jean Michel Gillet
[email protected]
(E0307) PS09.02.07
Session: II, Board: 229, Room: Not Yet Assigned
PROPERTIES OF THE PROMOLECULE
B. Etschmann and E. N. Maslen
[email protected]
(E0847) PS09.02.08
Session: II, Board: 230, Room: Not Yet Assigned
QUANTUM CHEMICAL AND EXPERIMENTAL STUDY OF UREA
Dirk Feil (THE NETHERLANDS) and Roelof de Vries
[email protected]
(S0319) PS09.02.09
Session: II, Board: 231, Room: Not Yet Assigned
THE CHARGE DENSITY OF DL-ASPARTIC ACID
R. Flaig , T. Koritsanszky, P. Luger and D. Zobel
[email protected]
(E1002) PS09.02.10
Session: II, Board: 232, Room: Not Yet Assigned
ASPHERICITY SHIFTS FROM AB-INITIO DENSITIES COMPARED WITH EXPERIMENTAL RESULTS
S. Harkema (THE NETHERLANDS), B.J.M. Fransen, J.A. Romein and D. Feil
[email protected]
(E1472) PS09.02.11
Session: II, Board: 233, Room: Not Yet Assigned
ON THE RELATION BETWEEN FREQUENCY SHIFTS AND ELECTRON DENSITY SHIFTS
Maria Alfredsson and Kersti Hermansson
[email protected]
(S0139) PS09.02.12
Session: II, Board: 234, Room: Not Yet Assigned
ELECTRON DENSITY DISTRIBUTION ON TWO ININO COMPLEXES [CO(C10H20N8)(H2O)2]2+[CLO4]22- AND [CUY(N2O2C16H14)]2
J. J. Lee (TAIWAN ROC), C. H. Hwang, G. H. Lee, Yu Wang, Y. S. You and S. M. Peng
[email protected]
(E0945) PS09.02.13
Session: II, Board: 235, Room: Not Yet Assigned
COMPARING 90K DATA TO SOLID STATE AB-INITIO CALCULATIONS FROM CRYSTAL92
Anthony Martin , A. Alan Pinkerton and A. Barry Kunz
[email protected]
(S0461) PS09.02.14
Session: II, Board: 236, Room: Not Yet Assigned
A DATABASE AND MOLECULAR ORBITAL STUDY OF INTRAMOLECULAR STRONG HYDROGEN BONDS IN METAL-DIGLYOXIME SYSTEMS
Kevin W. McConnell and Ronald F. See
[email protected]
(E0843) PS09.02.15
Session: II, Board: 237, Room: Not Yet Assigned
DENSITY FUNCTIONAL STUDY OF AMMONIUM FLUORIDE A COMPARISON BETWEEN THEORY AND EXPERIMENT
Hans Overeem (THE NETHERLANDS), Roelof Y. De Vries and Dick Feil
[email protected]
(E0614) PS09.02.16
Session: II, Board: 238, Room: Not Yet Assigned
TOPOLOGICAL PROPERTIES OF ELECTRON DENSITY OF PENTAFLUOROSULFANYL DERIVATIVES
G.J. Perpetuo , T. Koritsanszky, D. Preugschat, D. Lentz and P. Luger
[email protected]
(E0909) PS09.02.17
Session: II, Board: 239, Room: Not Yet Assigned
THEORETICAL AND EXPERIMENTAL ELECTRON DENSITY ANALYSES OF DIHYDROXYBENZOPHENONE
F. K. Ross , Z. Hu and R. Glaser
[email protected]
(S0462) PS09.02.18
Session: II, Board: 240, Room: Not Yet Assigned
THE CRYSTAL STRUCTURE OF PALLADIUM DIPHENYLGLYOXIME; AN ANALYSIS OF STRONG HYDROGEN BONDS IN PALLADIUM-DIGLYOXIME COMPOUNDS
Ronald F. See , Christopher Curtis, William M. Strub and Joseph W. Ziller
[email protected]
(S0639) PS09.02.19
Session: II, Board: 241, Room: Not Yet Assigned
CHARGE DENSITY DISTRIBUTION IN AgGaS2
Roland Spengler , Andreas Bram, Hans Burzlaff and Volker Kr�mer
[email protected]
(S0789) PS09.02.20
Session: II, Board: 242, Room: Not Yet Assigned
NEW PRECISE X-RAY STRUCTURE AMPLITUDES OF GaAs OBTAINED BY MEANS OF THE PENDELLOSUNG METHOD
J. Stahn , M. Mohle and U. Pietsch
[email protected]
(S0095) PS09.02.21
Session: II, Board: 243, Room: Not Yet Assigned
BONDING EFFECTS IN GAAS: MEASUREMENTS OF THE 222�222 BIJOET RATIO
Andrew W. Stevenson
[email protected]
(E0171) PS09.02.22
Session: II, Board: 244, Room: Not Yet Assigned
RARE-EARTH PEROVSKITES, SYNCHROTRON ELECTRON DENSITIES AND MAGNETIC PROPERTIES
Victor Streltsov
[email protected]
(S0138) PS09.02.23
Session: II, Board: 245, Room: Not Yet Assigned
ELECTRON DENSITIES OF METAL TRIS-DITHIOCARBAMATE AND METAL BIS-DITHIOCARBAMATE COMPLEXES
Li-Ya Tan (TAIWAN ROC), Chi-Rung Lee, Chih-Chieh Wang and Yu Wang
[email protected]
(E0228) PS09.02.24
Session: II, Board: 246, Room: Not Yet Assigned
X-RAY SCATTERING FACTORS OF COMPRESSED ATOMS
B. Craig Taverner (SOUTH AFRICA) and Jan C. A. Boeyens
[email protected]
(E0340) PR09.02.25
VITAMIN C AT 120K: EXPERIMENTAL AND THEORETICAL STUDY OF THE CHARGE DENSITY
P. Ugliengo , R. Bianchi, B. Civalleri, C. Roetti and D. Viterbo
[email protected]
(S0140) PS09.02.26
Session: II, Board: 247, Room: Not Yet Assigned
ELECTRON DENSITY DISTRIBUTION OF FE(PHEN)2(NCS)2 USING THE SYNCHROTRON RADIATION LIGHT SOURCE
C. C. Wang (TAIWAN ROC), H. S. Sheu, C. R. Lee, J. J. Lee, Y. Wang, A. Darovsky, R. Bolotovsky and P. Coppens
(E0064) PS09.02.27
Session: II, Board: 248, Room: Not Yet Assigned
PRESSURE INDUCED CHANGE OF THE STEREOCHEMICAL ACTIVITY OF A LONE ELECTRON PAIR
Bjoern Winkler
[email protected]
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