Frontiers in Physical Metallurg

Photochemical Applications in Energy Conversion and Sustainability

Hydrogen: From Production to Applications

Bridging the Gap from Free Clusters to Functional Nanostructures

The fundamental properties of small particles, and their potential for groundbreaking applications, are among the most exciting areas of research in modern physics, chemistry, and biology. The 2015 Gordon Conference focuses on the intimate interplay between the properties of clusters over a wide size range and their translation into supported nanoparticles, so bridging the gap from free clusters to functional nanostructures.

The traditional interdisciplinary nature of this Conference will be preserved. Fundamental questions, such as cluster formation, geometric structure, electronic structure, magnetism, optical properties, chemical reactivity, and alloying in the gas phase will complement topics crucial to applications, such as cluster support interactions and functional behavior in catalysis, optical labeling, cluster assembled materials, nano-engineering, etc.

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Serependipity vs Prediction

The next Indaba, the eighth in a series of interdisciplinary workshops is organized by the South African Crystallographic Society in conjunction with the Structural Chemistry Commission of the International Union of Crystallography.

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The discovery of processes, novel molecular compounds and materials with exciting properties is often to a large extent based on serendipity but in other cases on the careful observation and interpretation of experimental data. In the latter, classical models and approaches derived from qualitative molecular orbital theory, methods based on parameters related to donor-acceptor strengths or empirical concepts based on geometric and steric effects may be employed. Following these discoveries, it is then quite general that a subsequent thorough analysis of experimental data such as state-of-the-art spectroscopy, magnetism, thermodynamic properties and/or detailed mechanistic information and electronic structure calculations is performed to 'fully' understand as many aspects thereof as possible.

As a result, new models and theories may emerge, possibly leading to rules concerning how the relevant properties of the process or the new class of compounds may be predicted and be improved. There are also examples where novel types of compounds or novel mechanistic ideas have emerged from theoretical studies or from a close collaboration between theoretically oriented individuals with experimentalists.

This has often led to the development of efficient models for the design and interpretation of experiments, based on some understanding of intra- and intermolecular interactions or processes.

Indaba 8 is dedicated to the discussion of Serendipity vs (first-principle) Prediction of scientific phenomena related to structure, dynamics, activity and function of molecular and other materials and processes. The scientific sessions will include invited keynote lectures, a small number contributed oral presentations as well as poster sessions spanning Theory and Molecular Modeling, Crystallography, Crystal Engineering, Materials, Supramolecular Chemistry, Organometallics, Biochemistry, Biology and other relevant fields. In the Poster sessions, a number of poster presenters will also be invited to present their work orally in 'Flash' presentations of 2-3 min each.

Participation is unrestricted except for a limitation on the numbers due to the nature of the venue which can accommodate only 120 delegates. Preference will be given to presenters of original research and to students and postdoctoral associates.

A limited number of IUCr-sponsored bursaries will be available for students and other young scientists, who are invited to apply for support, preferably by e-mail, with the recommendation of a supervisor or a senior colleague, to the Secretariat ([email protected]). A preliminary Registration including a presentation title and abstract must first be submitted and your invoice number should be quoted on all correspondence. Any support granted will be conditional on the acceptance by the Organising Committee of the abstract submitted by the delegate (see Submission of Abstracts). The cut-off date for applications is 30 April 2015, but early application and submission of abstracts are encouraged for those delegates seeking support.

SERC-School

SSN College of Engineering, Chennai will conduct the Science and Engineering Research Board, Department of Science and Technology, New Delhi sponsored school for imparting training in basic and cutting edge areas in functional materials. For those interested in understanding crystal growth and thin film preparation of functional materials and feel its applications, the school will offer a rare opportunity to learn from eminent scientists in the field.

Tentative Topics:

A. Courses

(1) Crystallographic aspects of Materials and their functionalities
(2) Growth of single crystalline materials in different forms including thin films
  (a) Bulk growth Solution growth including Low Temparature and High Temperature Melt growth including Bridgman â€" Stockbarger, Cz, Float - Zone etc.,
    (b) Thin films - LPE, VPE, MOCVD, MBE, Sputtering, PLD etc.
(3) Introduction to Phase diagrams and phase transitions
    (i) Characterisation
    (ii) Structural (X-ray, synchrotron, surface etc.,)
    (iii) Optical (Linear and Nonlinear)
    (iv) Crystal Defects
(4) Growth Kinetics Theoretical and experimental aspects of crystal growth
(5) Nucleation and growth of thin films
(6) Applications

• Importance and challenge associated with selected functional materials
• Hetero structures of functional semiconductors
  
• Materials for white light emitting devices( including demonstration)
• Quantum wells and super lattices
  
• Magnetic and superconducting thin films
  
• Piezo, pyro and ferro electric based devices
• Thermoelectric based devices

B Laboratory

Hands on training of growing single crystals and realisation of devices
(1) Crystal Growth Training on Crystal Growth of single crystals by Solution growth, Melt grown crystals by Bridgeman method, Chokrolski method and Top Seeded solution growth method.
(2) Thin film Training on thin film preparation by PECVD, Sputtering etc.,
(3) Characterisation of the grown crystals
(4) Device fabrication of grown crystals

**This is a tentative program guide. Content may change slightly.

        Applications are invited from research scholars, post-doctoral fellows and young faculty with research interests in related areas, for participation in this school. Few final year students of M.Sc. and M.Tech. with strong motivation to pursue research in these areas will be selected.

        All the selected participants will be provided to and fro train fare and local hospitality. Interested persons should send the following to the school director through email or post,

(i) curriculum vitae including full postal and email address
(ii) brief write up of current research areas
(iii) list of publications, if any
iv) letter of recommendation from head of the department
(v) a short write up on how the candidate is expected to benefit from the school to enhance his research activities.

Neutron Scattering Applications to Hydrogen Storage Materials

Workshop of the Cambridge Crystallographic Data Centre (CCDC) in connection with the working group 1Molekülverbindungen' of the German Crystallographic Society â€" DGK. Organisation: Dr. Steven Maginn (CCDC, Cambridge) and Prof. Dr. Martin U. Schmidt (Goethe University, Frankfurt).

The Cambridge Structural Database (CSD) and its accompanying software for search and analysis (ConQuest, Mercury, IsoStar and Mogul) - together known as the CSD System (CSDS) - is a fundamental resource in structural chemistry, finding applications in academia and in industry across a broad range of topics such as drug design and discovery, drug development and formulation, and materials science.

The workshop will provide information about the CSD itself, its content and its production. The CSDS software will be described, and a number of hands-on examples of the use of the CSDS to address real problems of both industrial and academic importance will be followed. These will include:

"Discovery Chemistry"

• Finding similar molecules to known actives
• Understanding factors affecting molecular conformation
• Searching for new medicinal chemistry ideas using structural information on known active molecules
• Checking the reported structures of ligands in protein-ligand crystal structures against observed conformations in the CSD

"Materials Chemistry"

• Looking for similar crystal packing motifs
• Calculating the propensity of a molecule to form multiple accessible polymorphs
• Looking for suitable co-crystallisation partner molecules
• Inspecting the interactions present in a crystal structure and comparing them with those formed by the molecule's constituent functional groups in the CSD, as a guide to polymorphic relative stability
• Inspecting the preferred interactions at a crystal surface as a guide to the design of habit modifiers.

The CSDS is constantly developing to ensure the widest possible use and application of crystallographic knowledge. New ways of accessing this information are being made available, such as API access to CSDS functionality, web services and web applications. These new ways of including crystallographic information in solutions will be described, discussed and demonstrated in the workshop.

UXSS 2015 is jointly organized by the Center for Free-Electron Laser Science (CFEL) at DESY and the PULSE institute at SLAC National Accelerator Laboratory. The summer school program will be highly interdisciplinary, with topics ranging from accelerator physics to molecular biology.Please note that the number of summer school participants will be limited. In order to facilitate the selection of participants, we are asking applicants to provide a short text describing their educational and scientific background and their motivation for applying for participation in UXSS 2015. The applicants will be asked to pay a registration fee in the amount of 100 EUR. Accepted applicants will receive financial support for travel and local expenses, provided by the VolkswagenStiftung.

Please forward this announcement to doctoral students and postdoctoral research associates who you think might be interested in participating in UXSS 2015.

 List of speakers at UXSS 2015
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- Giorgio Margaritondo, EPFL, Switzerland: X-ray light sources

- Robin Santra, DESY & Univ. of Hamburg, Germany: Fundamentals of X-ray--matter interaction

- David Reis, SLAC & Stanford Univ., USA: Ultrafast X-ray application in condensed matter physics

- Linda Young, Argonne Natl. Lab., USA: Atomic and molecular physics using ultrafast X-rays

- Markus Gühr, SLAC, USA: Ultrafast chemical dynamics

- Simone Techert, DESY & Univ. of Göttingen, Germany: Time-resolved structural biology and chemistry

- Thomas White, DESY, Germany: Serial femtosecond crystallography

- Wilfried Wurth, DESY & Univ. of Hamburg, Germany: Ultrafast electronic dynamics in solids

- Ulf Zastrau, Univ. of Jena, Germany: Matter under extreme conditions

Synthetic and Analytical Methods Enabling a New Frontier in Chemical Biology

From Molecular Information to Function

From Molecular Assembly to Functional Materials

The Eighth Workshop on Structural Analysis of Aperiodic Crystals will take place from 12 to 15 March 2015 at the University of Bayreuth, Germany.

Registration and information at http://aperiodic.uni-bayreuth.de/workshop_2015/

or ask Sander van Smaalen, Email: [email protected]

Confirmed Speakers include:

Dr Serin Dabb (Royal Society of Chemistry)

Dr Peter Hoare (University of Newcastle)

Dr Guy Jones (Royal Society of Chemistry)

Brian McMahon (International Union of Crystallography)

David Sait (Royal Society of Chemistry)

Dr Anna Warren (Diamond Light Source)

Prof Chick Wilson (University of Bath)

The 2014 edition will continue the tradition established by these biennial symposia and will cover drug discovery advances in the major therapeutic areas, including neglected diseases, CNS disorders, inflammation, metabolic disorders, and oncology. EFMC-ISMC 2014 will present the most recent advances in lead identification and optimization strategies, drug design and profiling technologies, and illustrate the impact of biomarkers and imaging at the interfaces between chemistry, biology and experimental medicine. Particular emphasis will be put on first time disclosures, recent highlights in medicinal chemistry, and organic synthesis which had a strong impact on medicinal chemistry.

This symposium is recognised worldwide as one of the leading Medicinal Chemistry meetings, as proven by its large international attendance.

Introduction

Recently crystallography and spectroscopy have reached a level of experimental sophistication and theoretical and computational advancements such that it is possible to understand the structure of even the most complex molecular systems, such as, proteins. One community derives information from average atomic charge densities from X-ray data and the other from valence orbital electron densities based on vibrational spectroscopy data. The modern generation of synchrotrons and the powerful free electron lasers (X-FEL) offer new opportunities and exciting challenges in structural science, but they will require a coordinated approach of complementary methods if they are to achieve maximum impact. We are constantly improving technical and computational methods to accelerate and automate characterisation processes and this is crucial to the fields to be explored in this meeting.

This Faraday Discussion will bring together world experts in computational, crystallographic, spectroscopic, chemical, biological and numerous characterisation methods to share and enhance their expertise.

Aims

The main aim for this FD is to bring together crystallographers and spectroscopists from chemistry, physics and biology to promote new interdisciplinary research and to benefit from complementary approaches and techniques in the rapidly emerging areas of 'time resolved studies', leading to a greater overall understanding of structural dynamics.Â

We hope to achieve:Â

• cross-fertilization of recent knowledge in time and length scales
• linking structural and dynamical information (derived from both the techniques) to understand function
• understanding non-equilibrium states and their impact on reactivity
• new collaborations towards solving problems jointly. Â

In addition, the discussion meeting is expected to identify future challenges and the novel techniques yet to be developed towards addressing temporally and spatially resolved structure-function relationships in chemistry and biology.Â

Format

The Faraday Division have been organising high impact Faraday Discussions in rapidly developing areas of physical chemistry and its interfaces with other scientific disciplines for over 100 years.Â

Faraday Discussions have a special format where research papers written by the speakers are distributed to all participants before the meeting, and most of the meeting is devoted to discussing the papers. Everyone contributes to the discussion - including presenting their own relevant research. The research papers and a record of the discussion are published in the journal Faraday Discussions.Â

Themes

• Dynamics of the Chemical Bond New experimental and theoretical approaches to understand chemical bonding and the changes that take place in the excited state for a number of biologically and technologically important reactions. Obtaining insights into and recording data from processes associated with changes to chemical bonds, whether that is bond breaking, formation, changes in length or inter-/intra-molecular vibrations, is key to obtaining further understanding of a wide range of chemical and biological reactions.
• Time and Space Resolved Methods Development and exploitation of high resolution time-resolved crystallographic and spectroscopic methods predominantly for reactions occurring in the solid-state and examining processes occurring on a broad range of timescales (ms-fs), including novel methodologies and interdisciplinary approaches which are transferable to the study of a wide range of molecular processes. Combining structural, spectroscopic and theoretical data (in 1D, 2D or 3D) within the reaction energy landscape/surfaces will provide complementary information and give a more complete picture of the underlying the behaviour of chemical reaction or biological process.
• Local and Global Dynamics Understanding the relationship between local and global dynamics is essential to correlate knowledge of a molecular process to those occurring within an extended structure e.g. whether a process is cooperative and affected by the surround lattice or occurs independently of the local environment. A combination of current and emerging experimental and theoretical approaches, most of which are transferable between disciplines, will be discussed to provide maximum insight into the relationship between structure and function for both chemical reactions and biological processes.
• Future Challenges and Emerging Techniques Exciting new directions for combining time resolved spectroscopic and diffraction techniques with modern theoretical approaches and looking forward to how we can exploit lab sources to XFELs in novel ways, bringing together all of the topics and ideas covered in earlier sessions to define new research approaches and inter-disciplinary collaborations. Â

We look forward to welcoming you to Bangalore for this Faraday Discussion.