Update

Well since last time I posted a real update my dear wife glittersavvy has been busy with her new job at the uni and we have had the pleasure of being able to spend more time together. It also means the future is somewhat more exciting as we can afford to go on holiday etc, the first of which is for our 1 year anniversary of being married, and we are going to York for a few days next weekend. IT should eb really good fun as we will also get a chance to see Nix and Tofu.

On the work front I am still coding away, getting nearer to that first Warwick paper, while also working hard on my first research proposal, and preparing for applying to EPSRC for more funding. I have also been getting a few chances to do some teaching, only helping in tutorials, but it is all good fun.

But I have now been able to sign off on my literature review paper. I have seen the final cover proof of the journal, and it will appear in print on March 18th in JPCA. I also have news that another paper is being put together based on my work at Manchester. This would bring papers from my PhD to 8. And this one would be the fucking icing on the cake as the models I developed are applied to long timescale simulations to obtain macroscopic water properties. Quite good timing considering the cover article on New Scientist this week.

IN other news roleplay for this year has been restarted, and the chronicle now nears the first major event. Setting shaking stuff. All this is on etheric_labs

Otherwise we have had the pleasure of having James M stay over for the weekend, glittersavvy photobook by aiko273. It's called The Orpheum Circuit. Aiko is extremely talented and the book looks stunning. Maybe some of you might consider buying a copy? You can do so here, as well as preview the book: http://www.blurb.com/bookstore/detail/1147613

Add to that her nice new hair which I love!

So all in all not a bad few weeks!

The proof of the cover of Journal of Physical Chemistry A - My image made the cover

So this is what the cover of the journal will look like with my cover image... hoorah!!

The work in the paper is based upon my PhD project, a literature review.

Here is the abstract:

Potential Energy Surfaces Fitted by Artificial Neural Networks

Chris M. Handley, and Paul L.A. Popelier^*

Molecular Mechanics is the tool of choice for the modelling of systems that are so large or complex that it is impractical or impossible to model them by ab initio methods. For this reason there is a need for accurate potentials that are able to quickly reproduce ab initio quality results at the fraction of the cost. The interactions within force fields are represented by a number of functions. Some interactions are well understood and can be represented by simple mathematical functions while others are not so well understood and their functional form is represented in a simplistic manner or not even known. In the last 20 years there have been the first examples of a new design ethic, where novel and contemporary methods using machine learning, in particular artificial neural networks, have been used to find the nature of the underlying functions of a force field. Here we appraise what has been achieved over this time and what requires further improvements, while offering some insight and guidance for the development of future force fields.

Teaser.....

For those of you that give a shit..... my paper.......

The Asymptotic Behavior of the Dipole and Quadrupole Moment of Single Water Molecule from Gas Phase to Large Clusters: a QCT Analysis.

CM Handley and PLA Popelier^*

Abstract

          Water undergoes important electrostatic changes within clusters and the liquid phase, in particular the enhancement of the dipole moment of a central water molecule. We systematically investigate the effect increasing cluster size (up to 21-mer) has on the dipole, and quadrupole moments of a water molecule located at the centre of a cluster. Using hundreds of clusters, sampled from a Molecular Dynamics simulation, molecular multipole moments are reconstructed from the atomic multipole moments. These atomic multipole moments are obtained by Quantum Chemical Topology (QCT) from the ab initio electron densities of water clusters, calculated at three levels of theory, viz. B3LYP/6-311+G(2d,p), B3LYP/aug-cc-pVTZ and MP2/6-311+G(2d,p). There is a substantial increase in the average dipole moment with increasing cluster size, with asymptotic behavior emerging.



Any questions on this stuff just say guys.... I'm sure a lot of you are thinking 'Just why the fuck bother?' and a good question that would be.

Published!!

About time for an update... loads to say.

From the top since last post. Transformers rocked. Fuck you all if you didn't like it! Complaints I have seen are pathetic. You see yes you 'have' to have humans in it for empathy sake of those who aren't fangeeks of the toys. Also Megatron being a space jet.... so what... plot wise it makes sense rather than some piddling little fucktard gun. Also product placement too some degree makes the world 'real'. Yes your nokia or ipod may just get up and rip your face off.

Overall I loved the film. Best thing of it's type in the cinema for ages. Kinda like seeing the matrix or Jurassic Park for the first time.

No I won't be reading Harry Potter.

Train tickets in place for Infest, a B&B is booked for Whitby so all is good. Other than that I had my second year viva which was good all except me fucking up one basic question. ARRRRAAAAGHGHGHGAAAGHAGAHAG!!!!!

Also my paper has been accepted. Just got a few corrections and so forth to do. But well taken by the referees.


Now after all that ranting I must be able to find something interesting to post up as a picture???