Chemistry I became interested in chemistry from the age of 12 and stuck with it to undertake a masters degree and now a PhD in the subject! Below I have outlined some of my interests in the subject. The areas of chemistry I am interested in are mainly theoretical and inorganic chemistry, which are prominent in my PhD project. When I first came to University, I was actually an organic chemist, inspired by the content in the A-level course. Physical chemistry I foudn hard and vowed never to become a physical chemist! Yet, here I am now doing inorganic chemistry and dealing with deep quantum chemistry! During my PhD, I have assisting with teaching of undergraduates. This has included laboratory supervision of both 1st and 3rd year undergrads in both inorganic and physical chemistry. On one occasion, I was the "mercury monitor" managing the use of mercury in one practical! I have also had my own 2nd year tutor group for physical chemistry. I have thoroughly enjoyed both teaching experiences and expect to do a lot more during the rest of my PhD! Having said that, I am not planning to be a teacher at the end of the PhD!

Properties of Metallomacrocycles With d⁶ Metal Centres (PhD Subject)

In 1990, the famous chemist Jean-Marie Lehn said that "supermolecules are to molecules and the intermolecular bond what molecules are to atoms and the covalent bond". Metallomacrocycles are examples of supermolecules, effectively molecules made up of other smaller molecules. In this case, they are cyclic and comprise organic linker units between corners made up of metal-centred complexes. These macrocycles are often called Molecular Squares.

The metallomacrocycles I am investigating contain two metals: ruthenium and rhenium, linked together by an interesting curved molecule called quaterpyridine, effectively four hexagonal units linked together into a C shape. Due to its shape, the quaterpyridine changes the overall macrocycle shape into a bowl rather than a square resulting in a more rhombic cavity in the centre. This cavity can accept smaller guest molecules which can also affect the overall macrocycle shape such as by closing it up.

It is these @host-guest@ interactions which I am studying, both theoretically and experimentally. This means that half of the time I am using quantum molecular modelling on the computer to model the molecular systems, and the other half in the lab synthesising the macrocycle and analysing interactions with the smaller guest molecules.

This paper from Chemistry: A European Journal introduces the metallomacrocycles used in my PhD. Two of the coauthors are Jim Thomas and Anthony Meijer, my PhD supvervisors.

Computational Chemistry Modernisation

Computational chemistry, as the name suggests, is an application of computers in solving chemical problems. A large amount of software has been developed by research groups across the world to solutions to these problems, ranging from simple laboratory-centred calculators right up to the frontiers of quantum molecular modelling. Multiple solutions may be available for similar problems; for example, in quantum molecular modelling a model could be made on a molecular system either at a fixed point, where the molecule is alone in the Universe surrounded by a vacuum or a solvent, or as part of a periodic pattern repeating to infinity in space, thus effectively a crystal structure.

A lot of the software has been developed over many years, and a considerable amount is still written in Fortran 77, a dialect of the Fortran programming language from 1977. Some code is being updated, but only to Fortran 90, the 1990 version of the language: there have since been versions from 1995, 2003 and 2008. The 2003 specification offers huge extensions to the language, including object-oriented programming, greater interoperability with C, input/output enhancements, and much more. Although Fortran is very good for scientific calculations, using antiquated versions of the language will not take full advantage of modern computational power or modern programming paradigms and models. Additionally, every Fortran compiler is different: the results using one may be completely different when using another! Unfortunately, this is not the end of the problem, as in the majority of cases, software is difficult to install as it requires specific dependencies created by research groups all over the world, some of which are very hard to come by as you are not told from where you can acquire them!

In 2000, Microsoft released the .NET Framework, an extensive class library for Windows software development. Through projects such as Mono and DotGNU, as well as some work by Microsoft, implementations are now available on UNIX systems, including Mac OS X and Linux. Unlike native programs, .NET applications run within a program called the Common Language Runtime (CLR) which "manages" the running of the application, including memory and security thus ensuring it runs smoothly and safely. Additionally, when first run on a target machine, a .NET application is compiled to the machine specification therefore enabling it to run with optimum performance.

.NET also offers very simple methods to implement functionality which would normally be very complicated in native programs, such as parallel programming, the ability for the program to run multiple tasks simultaneously on multiple threads or processor cores. In Fortran, this is complicated, requires excessive knowledge, and requires exact control. Within .NET, only a couple of lines of code are required to acheive the same results, and .NET controls the hardware to run at optimum performance.

A leap from Fortran 77 to C#, Visual Basic .NET, or even (Heaven forbid!) Fortran 2003 may seem a big jump to research groups, but it is a leap I believe should be made, sooner than later. Additionally, investment into better development software should be made rather than using simple text editors which are unable to recognise errors, thus leading to buggy software being released, an unfortunate occurence which seems to happen too much at present in computational chemistry!

Chemistry on Unexpected Technologies

As well as standard computers, there are other platforms which could be put to great use within chemistry. The rise of the smartphone, including Windows Phone, iOS, and Android have seen a wide range of applications being developed for each operating system, and some have been for chemistry, including a large number of Periodic Tables and revision cards. Between these applications, are calculators to assist with labwork, reaction mecanism references, as well as 3-dimensional molecular viewers and editors!

Other platforms of potential use are games consoles, specifically with the new interaction offered by the Nintendo Wii, the PlayStation Move, and Xbox Kinect. This interactivity could be utilised not only for games based on science, but even within research itself. Imagine a research group meeting where the group is discussing a  large molecule they wish to make from a starting reagent, the latter also large and complicated. By having an Xbox 360 with Kinect controller as well as software for viewing 3-dimensional molecular structures, the entire group could interact with the structure without standing up! Research over previous years has also demonstrated the immense power games console processors have which could be utilised within scientific research!

Cybernetic Enhancements

Admittedly, this is more of a biological interest! I suffer from the genetic disorders of Albinism and Nystagmus, which results in a lack of pigment and poor eyesight. This results in sinsitive skin and difficulty when sight is important (or useful!) such as when travelling or for work. If cybernetic eye implants are ever perfected, I intend to be one of the first to sign up! Plus, I woule be able to call myself a cyborg!