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Detailed program

 Sunday, June 7th

 16:30-18:00 Registration (in the reception area of the congress center)
 18:00-19:15 Welcome reception and aperitif
 19:15-19:25 Opening Sagamore XVIII
 19:25-19:45 Opening remarks: The spirit of Sagamore (Malcolm Cooper)
 19:45-20:15 Opening remarks: Dash, arrow, dotted line - any evidence for these heuristic principles from charge density? (Dietmar Stalke)
 20:30-21:30 Dinner


 Monday, June 8th

  07:30-09:00   Breakfast and registration
Advances in experimental probes for charge, spin and momentum densities
chairs: Arsen Goukassov, Masaki Takata
 09:00-09:10 General introduction
 09:10-09:50 What can we see with intense X-rays? (K. Tamasaku - Invited)
 09:50-10:10 Probing an excited state of a zirconium coordination compound by multi-wavelength single crystal X-ray diffraction at the synchrotron (B. Dittrich)
 10:10-10:30 XPAD, an hybrid pixel detector for charge density study on laboratory diffractometers (P. Allé)
 10:30-11:00 Coffee break
 11:00-11:20 Inverse Compton for Compton (P. Suortti)
 11:20-12:00 Magnetization distribution in anisotropic antiferromagnetic systems: An example of Co-olivine (A. Sazonov - Invited)
Recent advances in laboratory equipment (mini-session with talks from SagamoreXVIII sponsors)
chair: Horst Borrmann
 12:00-12:15 The MetalJet X-ray source with indium anode. High brightness at 24 keV (B. A. M. Hansson, EXCILLUM AB)
 12:15-12:30 Progress in X-ray Crystallographic Methodology: Shutterless Data Collection (E. Hovestreydt, Bruker AXS GmbH)
 12:30-12:45 STOE Diffractomers for single-crystal x-ray diffraction (J. Meyer, STOE Cie GmbH)
 12:45-13:00 Optimised Systems for Silver Data Collection (F. White, RIGAKU)
 13:00-14:00  Lunch  
Improved methods for improved densities
chairs: Pierre Becker, Wolfgang Scherer
 15:30-15:40 General introduction
 15:40-16:20 Combining X/Neutrons to get a spin-resolved electron density (M. Deutsch)
 16:20-16:40 Relativistic effects on X-ray structure factors (G. Eickerling)
 16:40-17:00 X-ray constrained wave function: new developments and insights (A. Genoni)
 17:00-17:30 Coffee break
 17:30-17:50 Accurate and precise hydrogen atom parameters from X-ray diffraction data using Hirshfeld atom refinement (S. Grabowsky)
 17:50-18:30 Transient charge density maps of ionic materials from femtosecond x-ray powder diffraction (T. Elsaesser)
 20:00-21:00 Dinner
 21:30-23:00 Poster session I
 21:30-23:00 Closed meeting of the IUCr CSMD commission (in the Nautilus room)


 Tuesday, June 9th

  07:30-09:00   Breakfast
Progress in DFT and theoretical methods for solids and related accuracy of properties of interest to CSMD
chairs: Roberto Dovesi, Vladimir Tsirelson
 09:00-09:10 General introduction
 09:10-09:50 Charge and electron transfer in energy related devices (C. Adamo - Invited)
 09:50-10:10 Parameter-free global hybrids: an efficient tool for DFT electronic structure calculations (P. Cortona)
 10:10-10:30 Improved thermal motion description for improved density models Refinement of lattice dynamical models from periodic ab-initio calculations (A. Ø. Madsen)
 10:30-11:00 Coffee break
 11:00-11:20 Thermal Expansion of Solids from Ab initio Simulations and its Effect on the Electron Momentum Distribution (A. Erba)
 11:20-12:00 Electronic structure of species in condensed matter environment from frozen-density embedding theory based simulations (T. A. Wesolowski - Invited)
CSMD in the life sciences
chairs: Sine Larsen, Paul Popelier
 12:10-12:20 General introduction
 12:20-13:00 Computation of electrostatic interaction energies in biomacromolecules from a pseudoatom databank - strengths and weaknesses (P. M. Dominiak - Invited)
 13:00-14:00 Lunch  
CSMD in the life sciences (continued)
chairs: Sine Larsen, Paul Popelier
 15:20-15:40 Quantum mechanical characterization of proteins with hybrid functionals: the case of the small protein crambin (R. Dovesi)
 15:40-16:00 Unveiling interactions of the antimalarial drug chloroquine with haeme in aqueous solutions through spectroscopic and quantum mechanical methods (L. Lo Presti)
 16:00-16:20 Studying the Charge Density of Large Biological Systems Transferring Extremely Localized Molecular Orbitals (B. Meyer)
 16:20-17:00 Localization-Delocalization Matrices (LDMs) and Electron Density-Weighted Adjacency Matrices (EDWAMs): A Bridge between the Quantum Theory of Atoms in Molecules and Chemical Graph Theory (C. Matta - Invited)
 17:00-17:30 Coffee break
Functional materials: insights from charge, spin and momentum densities
chairs: Georg Eickerling, Mark Spackman
 17:30-17:40 General introduction
 17:40-18:20 Spin and Momentum Densities in Heusler Alloys (S. Dugdale - Invited)
 18:20-18:40 An Electron Momentum Density Analysis for Spin Crossover Materials (Y. Sakurai)
 18:40-19:00 Is the rock salt structure of SnTe so simple? (M. Sist)
 19:00-19:20Correlation between Materials Properties and Accurate Electron Densities: Distributed Polarizabilities of Amino Acids and their Aggregates (L. H. R. dos Santos)
 20:00-21:00 Dinner
 21:30-22:30 Free time for posters and discussion


 Wednesday, June 10th

  07:30-09:00   Breakfast
Dynamics: structure and evolution
chairs: Philip Coppens, Thomas Elsaesser
 09:00-09:10 General introduction
 09:10-09:50 Mapping Atomic Motions with Ultrabright Electron (and X-ray) Sources: The Chemists’ Gedanken Experiment Enters the Lab Frame (D. Miller -Invited)
 09:50-10:10 The need for inter- and intra-data set scaling in time resolved photocrystallography (B. Fournier)
 10:10-10:30 Dynamic Electrostatic Potential (C. Hübschle)
 10:30-11:00 Coffee break
 11:00-11:20 Atomic and electron density shifts on excitation to fleeting triplet states (P. Coppens)
 11:20-12:00 Chemical interactions and dynamics in photosystem II and metal complexes from x-ray spectroscopy (P. Wernet - Invited)
 12:00-13:30 Poster session II
 13:30-14:30 Lunch  
 15:00-19:30 Conference excursion
 20:00-21:00 Dinner
 21:30-23:00 Round table on "What is the future of CSMD?"


 Thursday, June 11th

  07:30-09:00   Breakfast
Charge and spin density analyses for Chemical and Crystal Engineering
chairs: Enrique Espinosa, Dietmar Stalke
 09:00-09:10 General introduction
 09:10-09:50 Evaluating the role of σ and π holes in molecular crystals in directing intermolecular interactions: An experimental charge density approach (T. Guru Row - Invited)
 09:50-10:10 Charge Density Study of Iodide – Iodine Interactions in Chalcogenazolo(ino)quinolinium Oligoiodide Crystals (E. Bartashevisch)
 10:10-10:30 Employing systematic charge density studies to probe anion binding behavior in supramolecular chemistry of urea and thiourea (M. B. Pitak)
 10:30-11:00 Coffee break
 11:00-11:20 Cocrystal or Salt: Solid State-Controlled Iodine Shift in Crystalline Halogen-Bonded Systems (M. Fourmigué)
 11:20-12:00 On the Saga of the J(Si-H) coupling constant (W. Scherer - Invited)
Nanoscale: structure, dynamics and densities - Electronic properties of nanomaterials
chairs: Arun Bansil, Bo B. Iversen
 12:10-12:20 General introduction
 12:20-13:00 Redox orbital with Lithium intercalation in LixMn2O4 and LixCoO2 (H. Sakurai - Invited)
 13:00-14:00 Lunch  
Nanoscale: structure, dynamics and densities - Electronic properties of nanomaterials (continued)
chairs: Arun Bansil, Bo B. Iversen
 15:20-15:40 Nuclear-weighted X-ray maximum entropy method – NXMEM (S. Christensen)
 15:40-16:00 Topological Insulators, Novel Superconductors, and 2D Atomically Thin Films Beyond Graphene (A. Bansil)
 16:00-16:20 Analysis of the electron density features of boron clusters and effects of doping (N. Sukumar)
 16:20-17:00 TBA (Invited)
 17:00-17:30 Coffee break
Topological approaches: where we go
chairs: Angel Martin Pendás, Yuri Grin
 17:30-17:40 General introduction
 17:40-18:20 QCTFF: towards a novel protein force field (P. L. A. Popelier - Invited)
 18:20-18:40 Maximum Probability Domains (G. Acke)
 18:40-19:00 New insights on Hirshfeld-I charges (K. Finzel)
 19:00-19:20 In Search of an Intrinsic Chemical Bond (A. Morgenstern)
 19:20-20:00 Bonding descriptors: reality or curiosity? (M. Kohout - Invited)
 20:30-07:30+1 Conference banquet "Cena sarda"


 Friday, June 12th

 07:30-08:30   Breakfast
CSDM at extreme conditions
chairs: Birger Dittrich, John Tse
 08:30-08:40 General introduction
 08:40-09:20 High-pressure as a tool to understand intermolecular interactions. Retrospect and Prospects (E. Boldyreva - Invited)
 09:20-09:40 Chemical bonding in high-pressure metal-rich alkali halides (G. Saleh)
 09:40-10:00 Unveiling the mysteries of L-serine pressure-induced polymorphism. Why do phase transitions occur? (D. Rychkov)
 10:00-10:20 Coffee break
 10:20-10:40 BaBiO3 at high pressure: metal, insulator or superconductor? (D. Ceresoli)
 10:40-11:20 Electron density in molecules under high pressure (P. Macchi - Invited)
 11:20-11:25 Closing remarks
 12:30-13:30 Lunch  


Subpages (1): Abstracts
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Davide Ceresoli,
Feb 19, 2015, 6:58 AM
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Davide Ceresoli,
Jan 20, 2015, 2:22 AM