CrystEngComm Blog

Graeme Day talks to CrystEngCommunity about predicting crystal structures and using these calculations to design interesting properties in materials

03 June 2010

Graeme Day is a Royal Society University Research Fellow at the University of Cambridge, UK and a member of the CrystEngComm advisory board. His research is centred on predicting the structure of molecular crystals, studying lattice dynamics of molecular crystals, crystal property calculations and crystal nucleation and growth.

Why did you become a scientist?

I had a series of very good science teachers in school who got me interested in science early on and I enjoyed the scientific approach to understanding how things work. I also viewed my older brother as a role model when growing up and followed a lot of what he did. He was studying chemistry and physics at university when I was in school and I ended up getting a degree in chemistry and maths.

What projects are you working on at the moment?

There are a few things going on in the group at the moment. We are always working on the development of the computational methods that we use for crystal structure prediction, and tackling problems that are involved with looking at more and more difficult systems, such as large flexible molecules, solvates and other types of multicomponent crystals. What is really exciting in the area of crystal structure prediction is that the methods now work quite well for a range of types of molecules, so we have moved on from just developing methods and are also applying the calculations to explain and design interesting properties in materials.

Another aspect of our work is looking at dynamics in molecular crystals and how the dynamics of molecules in a material influence the properties. We are developing computational methods to interpret and analyse optical phonon mode spectra, such as terahertz spectra of materials. The comparison to measured spectra helps validate our models of intermolecular interactions and this feeds information back into the structure and property prediction work.

What do you think will be the next big breakthrough in your field?

It’s hard to predict what the next breakthrough will be, but I could come up with a wishlist of breakthroughs that I would like to see. What we need for the prediction of crystal structures is a breakthrough in how we can model the influence of crystal growth conditions and heterogeneous nucleation on the structure that is formed under particular conditions. At the moment, we predict more crystal structures of a molecule than are ever observed as polymorphs. We need to be able to predict which of these will be the kinetically preferred structures in a certain experimental setup.

How do you think crystal engineering will develop in the next five years?

I have a biased view here, but I see a much greater role for computational chemistry in predicting the structure and also properties of materials. We are at a stage where the methods are mature and the computing resources are available to incorporate prediction calculations into materials design. Over the next five years or so I expect to see predictive calculations become more regularly used in crystal engineering research groups.

What is the most rewarding aspect of your work?

Doing science means collaborating with talented and enthusiastic people, and I really enjoy being able to sit down and brainstorm with other scientists. I also get a lot of satisfaction from turning a hypothesis into a set of calculations or experiments and eventually the final product of getting a study published. The most satisfying projects are the ones where there are plenty of problems that have to be overcome in completing the study. Straightforward studies are less rewarding.

What is the secret to a successful research group?

I’m fairly new to running a research group, so am still trying to discover the secrets to success myself! A group of people who work well together and are willing to spend time helping each other is important. The group works best when everyone knows where their project fits into the big picture and people are exchanging ideas.

What advice would you give to a young scientist?

You need to make people aware of what you are doing, so don’t turn down chances to gives talks and present your research. Also, do lots of reading, of the recent literature and older publications.

What achievement are you most proud of?

I’m proud of having contributed to the rapid progress that has been made in modelling methods for crystal structure prediction over the last 5-10 years. Organising the last couple of blind tests of crystal structure prediction was also a big job and I’m glad to have contributed to those, which bring the entire field together to validate our methods.

What would you do if you weren’t a scientist?

That’s a difficult one. When I was younger, I played football (soccer) to a reasonably high level, but was never close to being good enough to go pro. Similarly, I was a reasonable clarinetist and played in a student orchestra, but did not see that as a career for me. The answer is that I really don’t know! If I weren’t a chemist, I would probably be a mathematician or physicist.

What is your favourite place to be?

I have moved around a lot during my life, so don’t have one favourite place. I like getting back to Nova Scotia, Canada, to spend time by the ocean and to see my family, but am also happy spending a quiet evening at home with my wife.

Related Links

Graeme Day’s homepage at the University of Cambridge, UK

Themed issue on Dynamic behaviour and reactivity in crystalline solids, Issue 13, 2011

Crystal packing predictions of the alpha-amino acids: methods assessment and structural observations
Graeme M. Day and Timothy G. Cooper, CrystEngComm, 2010, 12, 2443

Predicting stoichiometry and structure of solvates
Aurora J. Cruz-Cabeza, Shyam Karki, László Fábián, Tomislav Frii, Graeme M. Day and William Jones, Chem. Commun., 2010, 46, 2224

Len MacGillivray tells CrystEngCommunity about his secret to running a good research group and has some good advice for young scientists

05 March 2010

Len MacGillivray is an associate professor at the University of Iowa, USA and his research is focussed on template-controlled solid-state synthesis and supramolecular chemistry. Len is also a member of the CrystEngComm editorial board.

Why did you become a scientist?

Ever since I can remember, I have always been excited to read something new as it relates to science – whether chemistry, biology, or engineering related. Growing up, my parents had keen interests in nature and biology. I was also surrounded by music. Together, I think one develops a sense of wanting to explore.

What projects are you working on at the moment?

We are currently working on the crystal engineering of solid-state reactivity, organic semiconductors, and pharmaceutical materials.

What do you think will be the next big breakthrough in your field?

An understanding of how supramolecular chemistry and solid-state chemistry contribute to the origins of life.

How do you think crystal engineering will develop in the next five years?

My sense is that an important development will be an acceleration of new knowledge that results from combining the speed with which data can now be obtained from X-ray experiments with results from computational analyses. In as much that CCD X-ray diffractometers have changed the rate at which we process X-ray data, combining the speed of X-ray data acquisition with the rate at which crystal structure prediction is growing should lead to significant advancements.

What is the most rewarding aspect of your work?

Developing an idea that is able to sit on its own – whether achieved through finishing a paragraph in a manuscript or listening to a student convey his or her research for the first time.

What is the secret to a successful research group?

Trying to understand where everything fits and trying to suggest the right things at the right time.

What advice would you give to a young scientist?

Read the literature and start early. There are many opportunities to develop new ideas and learn how to convey your ideas.

What achievement are you most proud of?

Each student that graduates from my research group – and having each student be able to freely move on to the next stage of their life.

What would you do if you weren’t a scientist?

It is difficult for me to not imagine doing what I do.  It would certainly be exciting and rewarding to be a professional musician.

What is your favourite place to be?

In the company of family and friends.

Related Links

Len MacGillivray’s homepage at the University of Iowa in the US

Reactions in molecular solids and host-guest systems themed issue dedicated to Fumio Toda

Isostructural coordination polymers: epitaxis vs. solid solution
Matteo Lusi, Jerry L. Atwood, Leonard R. MacGillivray and Leonard J. Barbour
CrystEngComm, 2011, 13, 4311-4313

General application of mechanochemistry to templated solid-state reactivity: rapid and solvent-free access to crystalline supermolecules
Manza B. J. Atkinson, Dejan-Kreimir Buar, Anatoliy N. Sokolov, Tomislav Frii, Chanceity N. Robinson, Mahmood Y. Bilal, Naif G. Sinada, Asher Chevannes and Leonard R. MacGillivray, Chem. Commun., 2008, 5713

Find out more about Jane Li, R&D pharmaceutical crystal engineer and member of the CrystEngComm Editorial Board

27 January 2010

Jane Li is a distinguished scientist at Boehringer Ingelheim Pharmaceuticals. She works on crystalline pharmaceutical materials and she is also a member of the CrystEngComm Editorial Board.

Why did you to become a scientist?

When I was in school, scientific subjects came naturally to me. I am curious about how things work and develop, and interested in discovery and improvement.

What projects are you working on at the moment?

I have been working on crystalline pharmaceutical materials for over 15 years; pharmaceutical crystals are more complex and challenging because of their applications and limitations. In the last year, my research interests have expanded into amorphous dispersion and material characterization in terms of formulation development.

What do you think will be the next big breakthrough in your field?

Pharmaceutical development will continue to explore new technologies in drug delivery. In view of increasing number of large molecules entering pharmaceutical R&D, the next breakthrough will be innovative technologies in cost-effective delivery of proteins and other biomolecules.

How do you think crystal engineering will develop in the next five years?

I am pretty confident that crystal engineering will allow the discovery of new materials tailored to target specific applications in pharmaceutical and biotechnology fields.

What would you do if you weren’t a scientist?

I would like to be a designer.

What is the most rewarding aspect of your work?

I would say that it is the constant technical challenges in discovering and understanding new crystalline and/or amorphous materials and their applications for developing new drugs. Every drug molecule has its own characteristics and so has its crystalline salts and cocrystals. As a result, I am working with something new all the time and I really appreciate when the solutions I came up help to solve a problem and to advance drug candidates into the next stage.

What is the secret to a successful research group?

I think that the most important thing is to stimulate the interest and passion of each group member and create an environment of freedom and tolerance, but this is not so easy to achieve.

What achievement are you most proud of?

My patent in discovery and characterization of new crystal forms of Azithromycin which have created opportunities to challenge other patents. Also, my work on cocrystals in using 15N NMR to study the proton transfer behavior between base and acid.

What advice would you give to a young scientist?

A solid understanding of fundamental principles, keen observation and creative thinking are critical to succeed.

Can you tell us a little known fact about yourself?

I love nature and travel, appreciate good food, and wish I had had a chance to learn to play an instrument when I was young growing up in China.

Related links:

Mapping out the synthetic landscape for re-crystallization, co-crystallization and salt formation
Christer B. Aakeröy, Arbin Rajbanshi, Z. Jane Li and John Desper
CrystEngComm, 2010, 12, 4231-4239

http://www.boehringer-ingelheim.com/

Song Gao talks to CrystEngCommunity about the future for magnetism and his passion for the history of science

11 January 2010

Song Gao is the CrystEngComm Regional Associate Editor for China and the Cheung Kong Professor of Inorganic Chemistry, Molecular Magnetism at Peking University. He is also a member of the Chinese Academy of Sciences. His research interests focus on magnetic coordination polymers, single molecule magnets, multi-functional molecular materials and porous, organic-inorganic hybrid molecular solids.

Why did you to become a scientist?

I was interested in both physics and chemistry in high school. The interesting thing was that for the college entrance examinations, my score in chemistry was one point higher than that in physics, so I applied to the chemistry department. In fact, what attracts me most is not the chemistry itself, but the overlapping field of chemistry and physics.

What projects are you working on at the moment?

I am working in the field of molecular magnetism; it is an interdisciplinary subject, concerning synthetic chemistry and solid state physics of molecular solids. My research projects are currently focused on magnetic ordered coordination polymers, molecular nanomagnets, molecular and crystal engineering, and multifunctional molecular materials.

What do you think will be the next big breakthrough in your field?

It is difficult to predict the future. In the last two decades, the field of molecular magnetism has seen tremendous development, for example magnetic ordering in organic or organic-metal molecular solids, single-molecule/single-chain magnets and multifunctional molecular materials. The next big breakthrough might be understanding and manipulating single molecule magnetic and transportation behaviors for molecular spintronics.

How do you think crystal engineering will develop in the next five years?

From view point of molecular magnetism, rational design and control of crystalline molecular solids with expected magnetic properties is still a challenge, although we already know a lot about the relationship between structure and magnetism. Some new fields are emerging, such as dynamic structure and functional properties of molecular crystals and molecular crystal engineering on surfaces, interfaces or in confined spaces.

What would you do if you weren’t a scientist?

Probably, a teacher or an editor, my parents were all teachers.

What is the most rewarding aspect of your work?

I’m happy that I’ve been doing what I love to do all these years. Also as a professor at a university, I am fortunate to work with many bright young people. Anyway, doing research itself is a pleasant journey.

What is the secret to a successful research group?

I think that the most important thing is to stimulate the interest and passion of each group member and create an environment of freedom and tolerance, but this is not so easy to achieve.

What achievement are you most proud of?

So far, my co-workers and I have made some achievements in our research area, such as creating some homospin single-chain magnets, discovering field-dependent magnetic relaxation in some magnetic isolated systems and constructing some new molecular magnets based on spin canting strategy. However, I think I have not experienced the so-called ‘extreme excitement’ with these achievements. I’m not a perfectionist, but I have set high goals for myself, especially in terms of originality.

What advice would you give to a young scientist?

Thinking and doing, doing and thinking.

Can you tell us a little known fact about yourself?

I love to read, especially books on the history of science. When I was still a college student, I used to be a member of the Science & Philosophy Club. I’m interested in the history of the early 20th century, which is an exciting period of time for science development. Reading about history of that era sustains my passion for science.

Related Links

Song Gao’s homepage at Peking University in China

M2(N3)4(hmt)(H2O) (M = Co2+ and Ni2+, hmt = hexamethylenetetramine): mixed azide-hmt bridged 3D metal frameworks with long-range magnetic ordering
Ru-Yin Li, Zhe-Ming Wang and Song Gao, CrystEngComm, 2009, 11, 2096

Transition metal coordination frameworks with bridges of 1,2-bis(4-pyridyl)ethane-N,N-dioxide incorporating anions of different size
Hao-Ling Sun, Zhe-Ming Wang, Song Gao and Stuart R. Batten, CrystEngComm, 2008, 10, 1796