## 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

Phys. Rev. Lett. 109, 148301 (2012)

## Edit PDF files

Convert 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

Adding a figure with uniform style

<div class="figure">
<img src="figure.png"/>


## Release Mechanisms of Poly(ethylene glycol) Macroions from Aqueous Charged Nanodroplets

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

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

A 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

## CHEM 4444a "Computer Simulations in Chemistry" Fall

THE UNIVERSITY OF WESTERN ONTARIO
DEPARTMENT OF CHEMISTRY
CHEMISTRY 4444A/B-FALL 2010

CHEM 4444a-Computer Simulations in Chemistry