Computational Physical Chemistry
Computer simulations is a powerful tool in exploring microscopic details of physical and chemical phenomena. Sizes of systems that are investigated range from clusters to bulk systems. We focus on application of Molecular Dynamics and Monte Carlo techniques to study activated processes in solutions. These are modeled on atomic scale using different levels of description in order to capture features defining the properties of the systems.
Manifestations of Charge Induced Instability in Droplets Effected by Charged Macromolecules
Sat, 12/22/2012 - 22:32 — Styliani ConstasPhys. Rev. Lett. 109, 148301 (2012)
Edit PDF files
Tue, 07/03/2012 - 15:42 — Styliani ConstasConvert a batch of files to PDF
libreoffice --headless --convert-to pdf *.ppt --outdir PDF
Edit PDF files to rearrange pages
apt-get install pdfmod
pdfmod
To convert few files from svg to png
for name in *.svg
do
inkscape --export-area-page -z --export-background="white" --export-png=${name/%svg/png} $name
done
Adding content to site
Sun, 06/24/2012 - 15:17 — Styliani ConstasAdding a figure with uniform style
<div class="figure"> <img src="figure.png"/>
Release Mechanisms of Poly(ethylene glycol) Macroions from Aqueous Charged Nanodroplets
Sat, 06/23/2012 - 15:29 — Styliani Constas
Jun Kyung Chung and Styliani Consta*
Department of Chemistry, The University of Western Ontario, London, Ontario, Canada N6A 5B7
J. Phys. Chem. B, 2012, 116 (19), pp 5777–5785
Mechanisms of Phase Transformations of TiO2 Nanotubes and Nanorods
Sun, 06/10/2012 - 23:49 — Styliani Constas
Andrei Buin, Styliani Consta*, and Tsun-Kong Sham
Department of Chemistry, The University of Western Ontario, London, Ontario, Canada N6A 5B7
J. Phys. Chem. C, 2011, 115 (45), pp 22257–22264
Molecular modelling tutorial
Thu, 11/11/2010 - 09:02 — Styliani ConstasA live debian system could be installed onto a memory key. Please, provide me with a key and I 'll burn a copy for you. Booting from the memory key you can make few runs without modifying your computer or installing additional software. Otherwise check www.gromacs.org and install Gromacs on your computer.
In the home directory of the default user styliani you can find an example of MD run using Gromacs package.
Open a terminal window.
~$ cd teaching
Teaching
Thu, 09/16/2010 - 17:23 — Styliani Constas2012/2013
- Statistical Mechanics and Molecular Simulations, Chem4444a, Chem9444a September-December 2012
- Quantum Chemistry and Spectroscopy, Chem 3474a September-December 2012
- Molecular Dynamics methods , Chem9544S January-February 2013
- Statistical Sampling of Rare Events in Simulations , Chem9624Q February-April 2013
2011/2012
CHEM 4444a "Computer Simulations in Chemistry" Fall
Tue, 09/14/2010 - 22:08 — Styliani ConstasTHE UNIVERSITY OF WESTERN ONTARIO
DEPARTMENT OF CHEMISTRY
CHEMISTRY 4444A/B-FALL 2010
CHEM 4444a-Computer Simulations in Chemistry
