New paper – structured clusters in basic NaCl solution

Today another paper from my Prague post-doc time was published in JPC B. This is a long story which started, at least for me, during an exciting evening that we spent at BESSY synchrotron facility in Berlin with Emad, Berndt, and Basia one year ago. And after one year of simulations, discussions, 3D density plots, and 131 emails in my mailbox our work is finished. We found, both in X-ray absorption experiments and molecular dynamics simulations (classical and ab-initio) that at pH=13 in NaCl solution spatially extended clusters are formed where OH- affects, most probably, three sodium cations. Short description of NEXAFS technique which was used in this work can be found at Wikipedia (link).
(DOI: 10.1021/jp075031w)

New paper

Today my new paper was published in Chemical Physics Letters. I demonstrated that it is possible to describe an influence of surface diffusion on rate of catalytic processes with an analytical mean-field type of model even for nonuniform catalytic surfaces. The idea started during my Ph.D work in Krakow then, in Prague, I developed the model and employed it for the description of diffusion and, eventually, it was published right now when I am in Jerusalem. Quite a long story. I am especially happy because it is my first paper where I am the sole author. It is sometimes funny to do things by yourself.
(DOI: 10.1016/j.cplett.2007.10.096)

Retraction

There is an interesting story about a paper retracted after 52 years mainly due to the fact that its author doesn’t want it to be misused by creationist (link). And as usual, there is an interesting discussion on Slashdot (link). From one of the comments (by BWJones): “This retraction is to be simultaneously celebrated and mourned”. Worth reading.

Helicenes paper

Two days ago our paper discussing physicochemical properties of [n]helicenes was published in JPC C. My personal part involved electronic structure calculations for dearomatized helicenes’ derivatives and their potential conductivity. ( DOI: 10.1021/jp075129a)

New postdoc position

On Oct 1st I started a new postdoc in prof. Victoria Buch’s group at Hebrew University in Jerusalem (The Fritz Haber Research Center for Molecular Dynamics). First days are of course very busy, however, not science but accommodation, new city, computer accounts etc. are my main concern. I hope this ‘transition’ period will be short.

Slashdot again

Today, once again, I am advising you an interesting discussion at Slashdot (link). The discussion touches the question: what should and what must not be written explicitly in a good scientific paper, what about hidden assumptions and if we can write papers that can be understood by a general audience.

Most research findings are wrong…

Today there was a nice debate on Slashdot concerning the interpretation of scientific results and the value of peer-reviewed research papers (link). It is interesting to know the opinion of non-scientists about the problems connected with our work. And just one funny comment from a user named sarahbau: “How do we know the study that shows that most studies are tainted isn’t tainted?

Cygwin and Vista

I upgraded to Vista recently and wanted to install Cygwin (I need LaTeX for writing my papers ). However, strange problems occurred while I was installing LaTeX packages (postinstallation script did not finished). After some search on Google I realized that I am not myself but still could not find a solution. Then after few hours I have got it: writing rights to Cygwin directory. If you install Cygwin in Vista the access rights are set only to ‘read’. The easiest solution: kill postinstallation script, run Cygwin, change writing rights for whole Cygwin tree (in my case: “chmod -R u+w cygwin”) and then reinstall Cygwin or run the postintallation script manually (“/etc/postinstall/post-texmf.sh”). Enjoy!

New paper

Our new paper regarding diffusion and adsorption in micropores was published few days ago in Chemical Physics Letters (DOI: 10.1016/j.cplett.2007.07.069) and also our picture was chosen for the cover page of the 445th volume.

New scripts

Two new scripts were added (see the bottom of ‘Downloads’ page). One of them calculates the volume of electron density (yes, you can calculate it). The other one finds the shortest distance between two atoms of given types along trajectory, i. e., calculates the distance for the nearest-neghboring pair of atoms of these types.