Workshop Outline
Powder pattern Indexing and Rietveld structural refinement techniques are complementary and are often used to completely describe the structure of a material. Successful indexing of a powder pattern is considered strong evidence for phase purity. Indexing (with derived space group and lattice symmetry determinations) is considered a prelude to determining the crystal structure, and permits phase identification by lattice matching techniques. The Rietveld method is used to refine crystal structures and is perhaps best considered whole- pattern-fitting structure refinement, i.e., we must account not only for the crystal structure but also the instrumental resolution and diffraction physics effects (e.g., crystallite size and strain). The aim is to perform quantitative phase analysis and identification.

This workshop introduces the theory and formalisms of various indexing methods and structural refinement techniques. One unique aspect of this workshop is the extensive use of computer laboratory problem solving and exercises that teach method development in a hands-on environment.

We will use EXPGUI and GSAS for the Rietveld laboratory work; Crysfire (especially Dicvol, Ito and Treor) will be used for indexing exercises.

Lecture Components
Basic Crystallography

• Emphasis on space groups, conventions, etc.

Powder Pattern Indexing

• Data reduction methods for peak finding
• We will use Dicvol 04, Treor and Ito indexing examples
• Crysfire will also be discussed

Rietveld Structural Refinement

• History and motivation for development of this technique
• Qualitative description of various sample and instrument-related functions for profile shape, background, etc.
• The use of least-squares constraints will be explored

LeBail and Pawley Fitting Procedures

• What to do when atomic coordinates are not available
• Discussion on use of these tools for structure determination
• Use in powder pattern indexing
  

Computer Laboratory Components
Exercise problems will include:

• Single phase indexing
• Single phase refinement (all crystalline materials)
• Multiphase refinement (all crystalline materials)
• Nanophase, and small crystallite size content
• Amorphous phase + crystalline phase(s)

the main topics will be:

• Atomic spectrometry (ICP OES, ICP-MS, GD, AAS, etc.);
• Molecular spectrometry (UV-Vis, NMR, Raman, IR, etc.);
• Organic and inorganic mass spectrometry (TIMS, MALDI, LC-MS, GC-MS);
• X-ray spectrometry (XRF, XRD, XANES, PIXE, etc.);
• Hyphenated techniques;
• Laser spectroscopy;
• Imaging techniques;
• Nuclear techniques (Mössbauer spectroscopy, Gamma spectroscopy, NAA);
• Material sciences (micro, surface and interface analysis);
• Environmental and geochemical analysis;
• Archaeometry and cultural heritage;
• Biological applications;
• Food analysis;
• Clinical and pharmaceutical analysis;
• Speciation analysis;
• Mass spectrometry in post-genomics and proteomics;
• Miniaturisation and nanotechnology;
• Fuels and biofuels;

Program Theme:Â Innovation from Discovery to Application

Topics

• Energy Conversion and Storage Materials
• Wide Bandgap Materials
• Enabling Technologies
• Nanoscale Science and Technology in Materials
• Organic Materials and Thin Film Technology

Topics

• Solid Oxide Fuel Cells & Electrolyzers
• Polymer Electrolyte Fuel Cells & Electrolyzers
• Electrodes & Solid Electrolytes for Batteries
• Fundamentals of Transport and Reactivity & Nanoionics
• Transparent Conducting Oxides
• Solid State Photoelectrochemistry
• Switching and Sensing PhenomenaÂ
• High Temperature Routes for Solar Fuels
• Ion Transport in Hybrid Organic-Inorganic Solids
• Permeation Membranes
• Proton-conducting Oxides

Session II - Advanced Methods in X-ray Powder Diffraction

• Brief review of fundamentals
• Factors affecting accuracy of measured 2theta values: intensity aberrations, specimen displacement, specimen transparency, diffractometer alignment, and the use of external and internal standards
• Factors affecting intensities of diffraction peaks: structure-sensitive properties, specimen-sensitive effects, and measurement-sensitive effects
• Use of computer methods for data reduction and qualitative phase identification: peak-hunting methods, alpha2 stripping, search/match techniques and the Powder Diffraction File™, use of elemental data, error windows and probability searching, and scoring algorithms
• Advanced data mining with the PDF
• Exploration of powder pattern indexing methods
• Quantitative analysis: specimen preparation considerations, Reference Intensity Ratios, absorption correction methods, matrix-flushing methods, and whole-pattern analysis using the Rietveld method
• Structure solution and refinement using the Rietveld method

The meeting will follow the first similar conference (MultiPole-1) that was organized in November 2011, but with a modified scope. The purpose of the upcoming MultiPole-2 conference, which is organized in the wake of and as a summary of the International Year of Crystallography IYCr2014, is to discuss the advances in all aspects of structural sciences that have been promoted with the participation of scientists with Polish roots and/or with significant links to Poland, whether working in Poland or abroad. Although the focal point is crystallography, the scope encompasses all areas that are concerned with the study of the structure of matter, with emphasis on structural biology and structural chemistry. Participation of all interested scientists is encouraged. It is expected that presentations by the invited lecturers, as well as by speakers chosen from the abstracts, will show that investing in science and science education is the best option for Poland and that Polish scientists can and do have very successful careers. For students and young researchers it should become a venue to find positive career models and inspiration for fascinating interdisciplinary research in structural sciences.

Invited Speakers

• Matthias Bochtler International Institute of Molecular and Cell Biology, Warsaw, Poland
  Institute of Biochemistry and Biophysics, Warsaw, Poland
• Dominika Borek University of Texas Southwestern Medical Center, Dallas, TX, USA
• Krzysztof Brzezinski University of Białystok, Poland
• Marek Brzozowski University of York, United Kingdom
• Grzegorz Bujacz Technical University of Łódz, Poland
• Janusz Bujnicki International Institute of Molecular and Cell Biology, Warsaw, Poland
  Adam Mickiewicz University, Poznań, Poland
• Maksymilian Chruszcz University of South Carolina, Columbia, SC, USA
• Marek Cieplak Institute of Physics, Polish Academy of Science, Warsaw, Poland
• Tomasz Cierpicki University of Michigan, Ann Arbor, MI, USA
• Miroslaw Cygler University of Saskatchewan, Saskatoon, SK, Canada
• Zbigniew Dauter National Cancer Institute, Argonne, IL, USA
• Zygmunt Derewenda University of Virginia, Charlottesville, VA, USA
• Andrzej Dziembowski Institute of Biochemistry and Biophysics, Polish Academy of Sciences, Warsaw, Poland
• Maria Gdaniec Adam Mickiewicz University, Poznań, Poland
• Jolanta Grembecka University of Michigan, Ann Arbor, MI, USA
• Pawel Grochulski University of Saskatchewan, Saskatoon, SK, Canada
• Robert Janowski Helmholtz Zentrum, Munich, Germany
• Mariusz Jaskólski Adam Mickiewicz University, Poznań, Poland
  Polish Academy of Sciences, Poznań, Poland
• Andrzej Joachimiak Argonne National Laboratory, Argonne, IL, USA
• Krzysztof Jozwiak Medical University of Lublin, Poland
• Andrzej Koliński University of Warsaw, Poland
• Lukasz Lebioda University of South Carolina, Columbia, SC, USA
• Janusz Lipkowski Cardinal Stefan Wyszyński University, Warsaw, Poland
• Jacek Lubkowski National Cancer Institute, Frederick, MD, USA
• Karolina Majorek Adam Mickiewicz University, Poznań, Poland
  University of Virginia, Charlottesville, USA
• Karolina Michalska Argonne National Laboratory, Argonne, IL, USA
• Wladek Minor University of Virginia, Charlottesville, USA
• Piotr Neumann University of Göttingen, Germany
• Wieslaw Nowak Nicholas Copernicus University, Toruń, Poland
• Marcin Nowotny International Institute of Molecular and Cell Biology, Warsaw, Poland
• Zbyszek Otwinowski University of Texas Southwestern Medical Center, Dallas, TX, USA
• Agnieszka Pietrzyk Freie Universität Berlin, Germany
• Waldemar Priebe University of Texas MD Anderson Cancer Center, Houston, TX, USA
• Urszula Rychlewska Adam Mickiewicz University, Poznań, Poland
• Wojciech Rypniewski Institute of Bioorganic Chemistry, Polish Academy of Sciences, Poznań, Poland
• Piotr Setny University of Warsaw, Poland
• Tadeusz Skarzynski Agilent Technologies, Oxford, United Kingdom
• Joanna Sulkowska University of Warsaw, Poland
• Marcin Suskiewicz Vienna Biocenter, VBC, Vienna, Austria
• Marta Szachniuk Poznan University of Technology, Poland
  Institute of Bioorganic Chemistry, Poznań, Poland
• Joanna Trylska University of Warsaw, Poland
• Alexander Wlodawer National Cancer Institute, Frederick, MD, USA
• Krzysztof Wozniak University of Warsaw, Poland

Special Plenary Speaker

• Ada Yonath Weizmann Institute of Science, Rehovot, Israel
  Nobel Prize in Chemistry, 2009

Special Guest

• Iain Mattaj EMBL Heidelberg
  Director General
  (TBC)

Lectures

• Fundamentals of X-ray Physics
• WDX and EDX X-ray spectrometry instrumentation
• Qualitative and semi-quantitative analysis
• Introduction to quantitative analysis
• Types and sources of error
• Precision and accuracy
• Calibration strategy
• Drift, line and interelement correction application
• Fundamental parameters
• Maintaining instrument integrity
• Specimen preparation
• Submit YOUR SAMPLES for analysis by the experts. Selected results will be the basis for class discussion. Results not presented during class can be discussed in private with the faculty throughout the clinic.

Workshops:

• XRF instrumentation, components, scope, and comparison using live and disabled WDX and EDX instrumentation.
• Selection of parameters for operation
• Demonstration of personal computer exercises in qualitative and semi-quantitative WDX and EDX analysis
• Demonstration of personal computer exercises employing polynomial regression, line overlap, empirical and fundamental parameter corrections during calibration
• Specimen preparation lecture and demonstration of the use of mixers, grinders, presses, fusion apparatus, etcetera
• Discussion of problems encountered by participants

The CSSB Spring School will provide an introduction to advanced biophysical approaches for Structural Systems Biology.Â

• Courses in sample preparation and analysis, advanced microscopy, single particle analysis, structure determination at atomic resolution and modeling of structure and dynamic of complexes.
• It will allow young researchers (experienced students, PhD students and postdocs) to view challenging problems from interdisciplinary scientific topics like Infection Biology from various methodical angles. Â

The material will be presented in form of lectures, demonstrations and practical work.

The research focus of the 1st CSSB International Symposium will be on state-of-the-art systems biology approaches, embedded into complementary research directions such as structural biology and infection biology. It will feature top-class international research talks in five related scientific sessions and will end with a concluding session on future perspectives of the field. The symposium will be supported by the Joachim Herz Foundation.

Preliminary Programme

• Session 1: Areas in infection biology requiring system biology approaches
• Session 2: “Omics” in infection biology
• Session 3: Protein-Ligand interactions “at all levels”
• Session 4: Structural biology as a “high end” method in systems biology
• Session 5a: Modeling of experimental Omics data
• Session 5b: Biotechnical Applications of Systems Biology
• Session 6: Panel Discussion: What's next? Functional follow-up questions

Program Theme: Chemistry of Natural Resources

One place, six conferences covering hot science trends. The main focus will be on Nanoscience & Nanotechnology in the fields of Graphene, Bio/Medicine, Optics, Photonics, Chemistry, Toxicology. Internationally renowned speakers will offer the attendees exceptional opportunities. The latest trends and discoveries in N&N from some of the world´s leading players in the field will be discussed.

Graphene2015

• Other 2 dimensional materials (Transition metal dichalcogenides, phosphorene, silicene, BN, topological insulators,....)
• Growth, synthesis techniques and integration methods
• Spectroscopies (Optics, Raman, EELS) and microscopies (HRTEM, STM, AFM)
• Chemistry of Graphene
• Quantum transport
• Magnetism and Spintronics
• Nanoelectromechanical systems
• Applications (gas sensors, composites, nanoelectronic devices...)

NanoSpain2015

NanoSpain Conference has been organized over the past 11 years and is a reference meeting of Nanoscience and Nanotechnology (N&N) in Spain. Over the past years, NanoSpain conference became more and more multidisciplinary and 2015 won’t be an exception. Nanospain 2015 will change its format and will be divided into 4 thematic conferences in order to deepen the current research in different themes. The conference NanoSpain 2015 will also serve as a link between industry and researchers.

PPM2015: Photonics, Plasmonics, Magneto-Optics

Light-matter interactions, the recent advances in fabrication techniques, and the trends to compactness makes photonics to work more and more on the nanoscale. This makes this a broad field where developments based on nanostructured dielectrics, semiconductors and metals leads to applications and devices in which electromagnetic field can be generated, manipulated and controlled in sub-wavelength structures. The materials employed cover a wide range: organic, metallic, ceramic, magnetic, and dielectric. The clever choice or combination from such a wide variety of materials enables the development of novel applications with on-demand optical properties. Applications that will lead to technological advances span from information technologies to energy harvesting and biosensing.
The conference aim is to bring together top researchers and future leaders encouraging interactions between students, young speakers, and senior figures in the field. The topics will cover the experimental and theoretical aspects of light interaction with nanoscale objects and nanostructured materials, focusing on dielectric materials tailored on the nanoscale, metalic materials exploiting their capability to sustain plasmon excitations, and magneto-optical materials that, on one side, allow external modification of the optical properties, and, on the other, are non-reciprocal permitting to envisage structures that are immune to backscattering.

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The conference is organised by the iThemba Laboratory for Accelerator-Based Sciences, a group of multi-disciplinary research laboratories administered by the National Research Foundation (NRF) and the Department of Sciences and Technology (DST) of the Republic of South Africa

The PIXE conference is a biennial event with a long tradition of being the international forum to discuss recent developments and future prospects in particle induced X-ray spectrometry. The conference brings together physicists and scientists from different fields of application including biology and medicine, environmental and earth sciences, cultural heritage and materials research.

Topics

• Fundamental processes of ionisation, X-ray emission and absorption
• Fundamental parameter
• PIXE software
• PIXE methodology and facilities
• PIXE of complex and layered samples (mapping, depth profiling)
• Confocal PIXE and PIXE tomography
• Atmospheric aerosols
• Environmental and earth sciences
• Extra-terrestrial applications
• Biology and medicine
• Forensic science
• Archaeometry and Cultural Heritage
• Materials Science

This EMBO Workshop will cover the use of small angle scattering (SAS) of both neutrons and X-rays for the determination of the structures of biological macromolecules. Particular attention will be paid on this course to sample preparation and the analysis and interpretation of SAS data in a biological context. The aim of this course is to enable the participants to maximise the information gained from the SAS technique in their future experiments.

Small angle scattering is a powerful technique for determining the structures of biological molecules in solution. Not only can small angle scattering provide precise information concerning the size, molecular weight, volume and shape of single molecules but it can also provide detailed information from large, multi-component macromolecular complexes. For these purposes the scattering properties of neutrons are particularly well suited. Through the use of specific isotope labeling techniques and solvent contrast variation it is possible to determine the structural organisation of specific components within a large macromolecular assembly.

Taking advantage of the location of the European Synchrotron Radiation Facility (ESRF) and the Institut Laue Langevin (ILL) on the same scientific campus in Grenoble, this course will focus on the complimentary use of X-ray and neutron small angle scattering for the determination of the structures of biological macromolecules. Through the use of lectures, tutorials and practicals it is intended to teach scientists new to the technique how to optimize their experiments to gain the maximum amount of information from these techniques. In particular the course will focus on:

• Small angle scattering theory
• Sample requirements for a successful small angle scattering experiment
• Data analysis, model building and interpretation
• Isotope labelling strategies for small angle neutron scattering
• Analysing small angle scattering in conjunction with data obtained from other techniques (NMR, AUC, EM, SEC-MALLS)

Register by: 1 March 2015

Pre-requisites

The participants are expected to know basic matrix algebra (how to multiply matrices and vectors, how calculate determinant and trace of a matrix: however, an optional half-day is devoted to revise these notions), fundamental electromagnetism (waves, diffraction) and basic chemistry.

Program

The training course will span five full days, from 9 to 13 March, 2015. Monday morning (March 9) is optional for those needing to revise general concepts about matrix algebra and abstract algebra (general introduction to group theory). Exercices proposed during the whole course are integral part of the course: participants are expected to actively participate and solve the proposed exercises.

Monday, 9 March

• Morning: optional session on matrix and abstract algebra
  
• Afternoon: introduction to crystallographic symmetry and lattices
  

Tuesday, 10 March 15

• Morphological symmetry
• Stereographic projection, with exercises
• Crystallographic point groups and geometric crystal classes
• Matrix representation of point group operations
• Symmetry elements with a translational component (screw axes and glide planes)

Wednesday, 11 March

• Introduction to space groups
• Graphical construction of space groups
• Metric tensor and applications
• Change of axial settings and alternative settings of space groups

Thursday, 12 March

• Reciprocal lattice and systematic absences
• Matrix representation of space group operations
• Crystallographic orbits

Friday, 13 March

• Group-subgroup relations
• Structure-substructure relations and applications to displacive phase transitions

The workshop aims at enabling structural biologists to fully exploit the latest instrumentation and software development at the SNS and HFIR facilities at Oak Ridge National Laboratory. Attendees will participate in lectures and tutorials focusing exclusively on neutron techniques applied in structural biology. The workshop is designed for graduate students, post-doctoral fellows and faculty new to or with limited experience of neutron scattering.

General Information

The unique potential of neutron scattering in structural biology arises from the strong interaction of neutrons with hydrogen (H) and its deuterium (D) isotope. This property makes the information available from neutron scattering unique and a valuable complement to data obtained from other structural techniques. Individual hydrogen/deuterium atoms are visualized in neutron density maps from crystallographic data at the resolution typical of most protein structures (2.0 -2.5 Ã...).Using H/D exchange  and contrast variation, proteins and nucleic acids are sequentially modeled and mapped in large biological complexes using small angle neutron scattering, protein-membrane interactions are revealed using Reflectometry and protein and water dynamics measured using spectroscopy.

The workshop includes a symposium, lectures and tutorials and tours of the High Flux Isotope reactor and Spallation Neutron Source, the world’s leading neutron research facilities.

The workshop is designed for graduate students, post-doctoral researchers and faculty with knowledge of protein function and structure but no or limited experience of neutron sciences.

Subjects include:

• Crystallography
• Small Angle Scattering
• Reflectometry
• Spectroscopy
• Imaging
• Labeling techniques

Course Objectives

1. Educate participants in neutron scattering techniques, instrumentation and data collection, analysis and interpretation.
2. Expose participants to cutting-edge research in neutron structural biology.
3. Build interactions between participants, their university groups, and ORNL neutron scattering experts to develop new research projects.

Application deadline: April 10, 2015

Travel and accommodation expenses are supported for selected participants from the United States. International applications are welcome. However the course organization is not able to support travel or accommodation.

The number of participants will be limited to 15. There is no registration fee for all selected participants.

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The application package consisting of 1) Information form, 2) CV, 3) Applicant motivation letter (1/2 to 1 page), 4) Principal Investigator letter of support (for graduate students only; 1/2 to 1 page), should be sent electronically to [email protected] before April 10, 2015.

Topics

Nanomaterials and Biomaterials
Metallic and Inter-metallic materials
Electronic and Optoelectronic materials
Magnetic and Semiconductor materials
Electronic structure of materials
Thin films and applications
Ion beam irradiation on matters
Crystal Growth and Characterization
Ceramics, Polymeric & Composites materials
Smart materials and Sensors
Materials Characterization
Computational Modeling
Ionic and Catalytic materials
Structure of Organic and Inorganic materials

For further information is given in NCHSM2015.pdf. For a registration form click here