J. Daniel Gezelter » Software

Most of the software we develop to carry out our research is made available to the entire scientific community for free. We do this for a number of reasons:

1. Some of the code we have developed may prove useful to other researchers.
   
   
2. It is important allow skeptical inquiry into the methods we used to obtain results. The only way to do this is to provide the code itself.

Many links to scientific software (and discussions on a wide range of other topics) can be found at The OpenScience Project, which is also run by Dr. Gezelter.

OOPSE	OOPSE, the object-oriented parallel simulation engine, is our group's primary molecular dynamics code and is available with a permissive open source license. OOPSE web pages: http://oopse.org CVS access: OOPSE-4

Jmol	Jmol is a Java-based viewer for computational chemistry. I've since handed development of Jmol over to a group of very talented Java programmers. Jmol is available under the GNU public license. Jmol web pages: http://jmol.sf.net

Contact Information

• Associate Professor
  Director of Graduate Admissions
• Office: 258 Stepan
• Phone: 574.631.7595
• Contact by Email
• Group Website

Primary Research Areas

• Physical Chemistry

Research Specialties

• Nanotechnology
• Theoretical & Computational Chemistry
• Biophysics

Lab Personnel

• Shenyu Kuang
• Chunlei Li
• Charles F. Vardeman II
• Patrick Holvey
  Undergraduate Researcher
• Jennifer D'Auria
  Undergraduate Researcher

Courses

• Quantum Mechanics I
• Statistical Mechanics II