Search

Welcome to the home page of the WVU Lewis Group in the Department of Physics at West Virginia University. This group is headed by Prof. James P. Lewis.

Our research interests cover a broad range of materials and phenomena, including:

band structures and electronic properties of metal-oxide
semiconductor, nanoparticles, and nanotubes
electronic structures and properties of bio-molucars and bio-catalysts
molecular-surface interaction
energy exchange processes
photo-catalysis reactions

Research

The group studies properties in a variety of materials using computational methods of condensed matter. Research has been focused on simulations of various materials, including semi-conducting nanocrystals, peptide nanotubes, photocatalysts, and bio-molecular, DNA. Our goal is to see what sort of properties, electronic structures or otherwise, can be obtained from applying our simulational program FIREBALL to a variety of materials.

SECOND-GENERATION PHOTOCATALYTIC MATERIALS: ANION-DOPED TiO2

TiO2 has several advantages due to its high chemical stability, excellent functionality, non-toxicity, and relatively low price...

MODELING OF ACETYLCHOLINESTERASE

The enzyme responsible for the dehydration synthesis of acetylcholine (ACH), acetylcholinesterase (ACHE), is of particular interest...

ELECTRONIC PROPERTIES OF DNA

DNA is an ideal candidate in molecular electronics due to its 'built-in' one-dimensionality.

SEMICONDUCTING NANOCRYSTALS

We have modeled spherical CdS nanoccrystals with radii up to ~ 13nm.

RDX(Royal Demolition eXplosive) ADSORPTION

1,3,5-Trinitroperhydro-1,3,5-triazine (RDX, or royal demolition explosive) is a compound that is used in many nitramine explosive mixtures, such as C4. RDX is mostly stable at room temperature and is shock insensitive.

Did you know?

HMX

Submitted by root on Tue, 09/16/2008 - 20:31.

This explosive has found many uses in explosives, rocket fuels, burster charges, and oil well casing perforation. Because of its high molecular weight, it is one of the most powerful chemical explosives manufactured.

Fireball requests not currently being accepted
We have seen a lot of interest in obtaining Fireball for personal use. However, we feel that the program is not yet ready for widespread distribution. Therefore, we will not be fulfilling requests for Fireball at this time. We thank everyone who has been interested in Fireball so far and ask for your patience as we continue to refine it into a worthwhile tool. Please feel free to fill out the request form, and we will contact you when fireball is ready to be released.
WVU HPC
Did you know that West Virginia University has a High-Performance Computing initiative? The WVU HPC's home page is currently located at http://fireball.phys.wvu.edu/HPC/. Take a look if you're interested.
FIREBALL Request form available
The request for access to FIREBALL data is now available. If you would like to request access to FIREBALL binaries and Fdata, please use this form and our FIREBALL contact will respond as soon as possible.

Search

Research

Did you know?

HMX

News