Methods and applications of crystal structure prediction Faraday Discussion

11 - 13 July 2018, Cambridge, United Kingdom


Introduction
The prediction of crystal structures from first principles has been one of the grand challenges for computational methods in chemistry and materials science. The goal of being able to reliably predict crystal structures at an atomistic level of detail, given only the chemical composition as input, presents several challenges. A solution to the crystal structure prediction challenge requires advances in several areas of computational chemistry. Theoretical chemists have naturally been drawn to these challenges from an academic perspective, while the development of methods for solving the problem of crystal structure prediction has also been motivated by a growing range of applications where reliable structure prediction is sought and could guide experimentation.
 
Crystal structure predictions have been used to study organic molecules such as polymorphism of pharmaceutical molecules, where changes in crystal form can lead to changes in important physical and chemical properties, which must be strictly controlled in a pharmaceutical product, or inorganic materials where the discovery and computational design of new materials with targeted properties, such as porosity, electronic or mechanical properties are necessary. However, the communities addressing methods and applications in organic and inorganic crystal structure prediction have largely remained separate, due to the different approaches that have been used in these two areas. The community as a whole will benefit from cross-fertilisation of ideas and methods that would result from this Faraday Discussion meeting, as well as bringing these theoreticians together with interested experimentalists.
 
The Discussion will appeal to researchers from computational chemistry, informatics, physics (applying solid state electronic structure methods) and materials science in the development of methods. Applications of the methods also cover several fields, including crystallography, crystal engineering, minerology and pharmaceutical materials. 

Format

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

Aims

This meeting aims to gather key participants representing the full scientific scope of the topic, including the developers of methods and software, those developing the application of the methods and interested experimentalists who may benefit from advances in predictive computational methods.

Themes

Structure searching methods
A wide range of methods have been developed to search crystal packing space to locate all possible structures, or the lowest energy crystal structures, of a given composition, and new methods continue to be developed. The session will focus on algorithms that have been developed for crystal structure searching for molecular crystals, network materials (such as metal-organic frameworks, zeolites, covalent organic frameworks) and minerals.
 
Crystal structure evaluation: calculating relative stabilities and other criteria
The methodological aspect of crystal structure prediction that has dominated recent activity is the development of accurate methods for assessing the relative stabilities of possible structures. These methods range from fast, atom-atom based approaches to computationally demanding electronic structure based approaches to calculating static lattice energies. Recent developments in the computation of free energies and finite temperature effects will also be covered.
 
Applications of crystal structure prediction – organic molecular structures
Traditionally, this area has been dominated by applications to pharmaceutical materials, which will feature strongly. However, further application areas have emerged recently, such as porous molecular crystals. The session will include discussion of applying these methods in practice, such as consideration of crystal growth conditions and kinetic effects.
 
Applications of crystal structure prediction – inorganic and network structures
The final session will focus on applications of crystal structure prediction to inorganic systems such as minerals, as well as network materials (eg. zeolites, metal organic frames, covalent organic frameworks) where the covalent bonding is extended through the crystal lattice. These areas have had recent success in anticipating new phases of known materials and suggesting new materials with attractive properties. The session will include discussion of applying newly developed methods in practice.
 
Speakers
Sally Price (Introductory Lecturer), University College London, United Kingdom

 Sarah (Sally) Price started deriving models for intermolecular forces during her PhD in Theoretical Chemistry, Cambridge under the supervision of Anthony Stone. After one year’s PDRA in Chicago, she returned to Cambridge to work on using distributed multipole analysis for modelling intermolecular interactions for small rigid organic molecules. On getting a lectureship at UCL, she started work on the code DMACRYS which evolved into early crystal structure prediction (CSP) studies. Soon after promotion to a chair, she led an interdisciplinary team in the Basic Technology project “Control and Prediction of the Organic Solid State” (www.cposs.org.uk) which confronted and developed CSP through collaboration with developing experimental screening and solid form characterisation work. She was awarded the RSC Interdisciplinary prize in 2015, and elected as a Fellow of the Royal Society in 2017.

  


Artem Oganov (Closing Remarks Lecturer), Skolkovo Institute of Science and Technology , Russian Federation

Artem R. Oganov graduated from Moscow State University (Russia) in 1997 with summa cum laude, and in 2002 obtained a PhD in Crystallography from University College London (U.K.) under the supervision of G. David Price. In 2002-2003 he was a PDRA at University College London, in 2003-2008 a group leader at ETH Zurich, and then moved to Stony Brook University (USA) where he was an Associate Professor in 2008-2010 and Full Professor in 2010-2017. Since 2015 he is a Full Professor at Skolkovo Institute of Science and Technology (Russia).
Oganov’s research focuses on development of new methods of crystal structure prediction, and their application to high-pressure chemistry, planetary sciences, and computational materials discovery. He has developed the evolutionary algorithm USPEX for crystal structure prediction, and his USPEX code is widely used by academic researchers and companies.
Oganov is a laureate of several prestigious awards, in 2013 was elected Fellow of the Mineralogical Association of America, in 2015 elected Professor of the Russian Academy of Sciences, and in 2017 became a member of Academia Europaea. Since 2017 Oganov is a member of the Presidential Council for Science and Education, and is the founding Chairman of the Commission on Crystallography of Materials of the IUCr. He has published over 200 peer-reviewed articles, which are cited over 14000 times, h-index 59 (Google Scholar).

 


Claire Adjiman, Imperial College London, United Kingdom

Claire Adjiman is Professor of Chemical Engineering at Imperial College London. She holds an MEng from Imperial College and a PhD from Princeton University, both in Chemical Engineering. Her research interests lie in the area of integrated process and molecular/materials design, including the development of design methods, property prediction techniques and optimisation algorithms. She works extensively with industry, particularly across the oil and gas sector and the pharmaceuticals and agrochemicals sector, and has licensed modelling software for industrial use. She is the recipient of several prizes including a RAEng-ICI Fellowship (1998-2003), the Philip Leverhulme Prize for Engineering (2009), the SCI Armstrong Lecture (2011). She holds an EPSRC Leadership Fellowship (2012-2017) and is a Fellow of the Royal Academy of Engineering, the Institution of Chemical Engineers and the Royal Society of Chemistry. She has co-authored over 150 refereed publications. She co-edited a book on Molecular Systems Engineering published by Wiley-VCH. She is a member of the editorial boards of Molecular Systems Design and Engineering, Computers and Chemical Engineering and Fluid Phase Equilibria, and an associate editor of the Journal of Global Optimization. At Imperial, she is a Founding Co-Director of the Institute for Molecular Science and Engineering and Director of the Centre for Process Systems Engineering. She is a member of several advisory bodies, in the UK (EPSRC Strategic Advisory Network), Germany (MPI Magdeburg) and Singapore (CARES-C4T).


Yanming Ma, Jilin University, China

Dr. Yanming Ma (http://mym.calypso.cn) received his Ph.D in Jilin University, China, in 2001, and then spent several years abroad in National research council of Canada and ETH of Zurich for postdoctoral researches. He is currently a distinguished Changjiang Professor and Dean of College of Physics in Jilin University. His research interests mainly focus on development of simulation methods on structure prediction and large-scale electronic structure calculations, and the use of these developed methods to explore phase structures and exciting physics of condensed matters under high pressure. Dr. Ma has published >300 papers in refereed journals and given more than 100 invited talks in conferences and universities. He won the Jamieson Award designed for young scientist in high-pressure research field, and the Walter Kohn prize dedicated to scientists in areas of the quantum mechanics simulations.


Gregory Beran, University of California, Riverside, United States





 


Alexander Tkatchenko, University of Luxembourg, Luxembourg




 


Andrew Cooper, University of Liverpool, United Kingdom

Andy Cooper is a Nottingham graduate (1991), also obtaining his Ph.D there in 1994. After his Ph.D, he held a 1851 Fellowship and a Royal Society NATO Fellowship at the University of North Carolina at Chapel Hill, USA, and then a Ramsay Memorial Research Fellowship at the Melville Laboratory for Polymer Synthesis in Cambridge. In 1999, he was appointed as a Royal Society University Research Fellowship in Liverpool.  He is the founding Director of the Centre for Materials Discovery, established in 2007, and was Head of Chemistry and then the first Head of the School of Physical Sciences in the period 2007-2012.  He led the UK RPIF bid to establish the Materials Innovation Factory and is its first Academic Director. He is also the Director of the Leverhulme Centre for Functional Materials Design. He was elected to the Royal Society in 2015.
 
Andy’s research interests are polymeric materials, porous materials, supramolecular chemistry, and materials for energy production and storage. He also has a strong technical interest in high-throughput materials discovery methods.  He has been awarded the Macro Group Young Researchers Award (2002), the RSC Award in Environmentally Friendly Polymers (2005), the McBain Medal (2007), the Corday-Morgan Prize (2009), the Macro Group Award (2010), a Royal Society Wolfson Research Merit Award, and the Tilden Prize (2014).  In 2011, he was named in a Thomson Reuters list as one of the Top 100 materials scientists of the last decade, one of eight UK scientists so listed.


Marcus Neumann, Avant-garde Materials Simulation, Germany





 


Yi Li, Jilin University, China

Yi Li received his Ph.D. degree from Jilin University in 2006, and joined the State Key Laboratory of Inorganic Synthesis and Preparative Chemistry at Jilin University as a lecturer. He was promoted to associate professor in 2009 and full professor in 2014. He has coauthored 100+ peer-reviewed papers in high-profile journals, such as Chem. Rev., Nat. Commun., Chem, Angew. Chem. Int. Ed., etc. He received the Second Prize of National Natural Science Award in 2012 (the 4th awardee), and the National Science Fund for Excellent Young Scholars in 2016. His main research interest includes the computational prediction of the structures and properties of inorganic materials, software and database development for inorganic structures, and the informatics approaches to investigate the structure-property relationship for inorganic functional materials.
 



Abstract Submission
Abstract Submission for Methods and applications of crystal structure prediction: Faraday Discussion is now open

Submit your poster abstract by 30 April 2018

Oral Abstracts and Research Papers 

A full research paper containing new unpublished results always accompanies oral presentations at Faraday Discussions. Submit an oral/paper abstract if you wish to be considered for an oral presentation and associated published paper. The oral/paper abstract should outline current research in progress. Authors of the selected abstracts must then submit a full research paper with a significant amount of new unpublished work by 19 February 2018

The research papers are reviewed upon submission and are sent to all delegates 4 weeks before the meeting so they can be read in advance. At the meeting the presenting author is allowed five minutes to highlight the main points of their paper, and the rest of the time is for discussion. The discussion is recorded and will be published alongside the research paper in the Faraday Discussion Volume. 

Poster Abstracts 

Submit your poster abstract by 30 April 2018. Posters are displayed throughout the meeting and a poster session is held on the first evening. The Faraday Division Poster Prize will be awarded to the best poster presented by a student at the conference. 

Travel grants are available for PhD students, postdocs within 10 years of completing their PhD and early career scientists within 10 years of leaving full time education. There are also a number of non-competitive travel grants available. See the bursaries section for more details.

Additional Information

Authors will be notified of the outcome of the review process within about 6 weeks of the submission deadline. The abstracts should be no longer than one A4 page in portrait layout. Please ensure you provide the details of the presenting author and indicate whether you are submitting an abstract for oral or poster presentation.
Registration
**Please note Early bird Registration has been extended until 4th June 2018**
Please read the registration information on this page before registering.
Register by clicking on the online registration link on this page.
Please note accommodation is not included in the registration fee.

Registration includes

  • Attendance at the sessions
  • Refreshments throughout the meeting
  • Lunch on all three days
  • Attendance at the poster drinks reception on Wedneday 11 July
  • Attendance at the conference dinner on Thursday 12 July
  • A copy of the discussion pre-prints
  • A copy of the final theme issue of Methods and applications of crystal structure prediction: Faraday Discussion containing papers presented at the Discussion (issued approximately 6 months after the meeting)**
  • For non-member registrants, membership of the Royal Society of Chemistry until the end of 2018
Registration fees are as follows:
 
Early Bird
(by 4th June 2018)
Standard Registration
(by 11 June 2018)
Member*               £355                    £410
Non-Member***              £460                    £515
Student Member*              £170                    £225
Student Non-Member              £195                    £250

Registration fees are VAT exempt.

* If you are an Royal Society of Chemistry member and wish to register for this meeting, please select the member option on the online registration page. You will need to enter your membership number.

**Excluding students, who can order the volume at a reduced price at the conference.

***For non-member registrants, affiliate membership of the Royal Society of Chemistry until the end of 2018, the affiliate membership application will be processed and commence once the registrant has attended the event.

Student Delegates

In order to encourage undergraduate or postgraduate students to attend the Discussion, a reduced conference fee (to include a set of pre-prints but not the final Discussion Volume) is available. This fee applies to those undertaking a full time course for a recognised degree or a diploma at a university or equivalent institution.

A copy of the publication may be purchased at less than half price, only for orders placed at the meeting where an application form will be made available.


Conference Dinner

The conference dinner on Tuesday 12 July 2018 and is included in the regsitration fee.
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Terms and Conditions for Events run by the Royal Society of Chemistry

Bursaries
We have two types of grants available to Royal Society of Chemistry members in the Associate category or above to attend this meeting:
  • A limited number of non-competitive travel grants of up to £200 are available for PhD students and early career scientists. These are assigned on a first come, first served basis. 
  • Competitive grants of up to £800 are available to assist with international travel expenses for PhD students, postdocs within 10 years of completing their PhD and early career scientists (including technicians and industrialists) within 10 years of leaving full time education. In addition, applicants must have held any form of RSC membership for at least a year prior to application. 
To take advantage of these grants and many other benefits, become a member. Follow the link on the right hand side to find out more and join today!
 
Applications for either grant should be submitted as early as possible, but at least 8 weeks in advance of the start of the meeting. Please see respective terms & conditions for full eligibility information.

 
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As well as booking a table top exhibition space, there are opportunities to sponsor social events, advertise in the abstract book or place a promotional item in delegate packs. For further information and prices please download the sponsorship menu from this page.

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Venue
Murray Edwards College

Murray Edwards College, Murray Edwards College, Huntingdon Road, Cambridge, CB3 0DF, United Kingdom

Accommodation
Rooms can be booked at Murray Edwards for £73.50 a night (including breakfast). Rooms are single occupancy. Murray Edwards College is not able to offer double occupancy rooms.  Room booking is via the registration process.

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Organised by the Faraday Division in association with the Organic Division and Materials Chemistry Division.
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