Background In 1929, the Nobel Prize winning scientist P.A.M. Dirac wrote "the underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known, and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble." Dirac was correct in this statement; the mathematical principles needed to solve problems in chemistry are known, yet solving these equations proves to be daunting for even the most brilliant members of the scientific community, let alone typical high school chemistry students. However, almost 80 years later, computational chemistry provides the tools to solve even the most complicated chemistry equations, placing it at the forefront of many areas of chemistry research.
Now the North Carolina High School Computational Chemistry Server, a research-grade computational resource for performing a wide variety of molecular calculations is available free of charge to all secondary students and teachers in North Carolina. Through a Web-based interface known as WebMO, users can build molecules, submit calculation requests, and view their results in a user-friendly Web interface.
Why do computational chemistry? Teachers can teach the chemistry content they are already teaching (and the content they are expected to teach as a part of the NC Standard Course of Study) through the use of computational methods. For example, most chemistry students struggle with the concepts of atomic and molecular structure, especially in terms of orbitals, hybridization, and bonding. These concepts can be taught in a highly interactive and visual manner using computational techniques.
In addition the National Science Foundation (NSF) and other leaders in science education have described computational methods as being a critical skill needed for today's scientific challenges. As such, students should see computing as it is used to understand and solve problems, and to understand computation as its own field of study.
How to Get Started The North Carolina High School Computational Chemistry Server can be used two ways. The first is a teacher-directed approach. Teachers can request free classroom accounts. With a classroom account, a teacher can have his or her entire class do a laboratory exercise using the computational chemistry server. Typically, classroom accounts are provided with two time limits. The first time limit is on the time allocated to do a single calculation. The second time limit is for total time. We typically allocate a 4-minute per job limit and a 20-minute total time limit. As an example, suppose you wish your students to calculate the vibrational frequencies of the water molecule. This calculation takes about 26 seconds, well below the 4-minute per job level. Once the student does this, they have 19 minutes and 34 seconds of time left. If, however, they try to compute the vibrational frequencies of a large molecule, the job will not complete in less than 4 minutes. Most calculations that a teacher might want his or her students to do will run in under 4 minutes, and the 20 minute total time limit gives the student a little bit of extra time to try other things.
The second method by which the server can be used is with a student account. Individual students can submit a proposal for a research project, and time will be allocated in support of that project. The projects do not need to formal: for example, a student might just want to try an extension to something they did in class. They do, however, have to submit a request for time. Larger projects, such as for science fairs or for entering into local, regional, state, and/or national competitions, are strongly encouraged. Staff scientists can provide some mentoring and other technical support for student work.
To access the North Carolina High School Computational Chemistry Server, click here: http://chemistry.ncssm.edu.
Additional Support In early 2007, a free online textbook will be available for download. The textbook provides a comprehensive look at computational chemistry (molecular modeling) from four perspectives:
Technology: the basic theoretical and mathematics of computational chemistry
Techniques: discussions of how to do computational chemistry using the North Carolina High School Computational Chemistry Server
Tools: discussions of the basic tools used in computational chemistry
Classroom integration: discussions of how to integrate computational chemistry into an existing classroom, research program, science fair activity, etc.
Teacher workshops are being planned for 2007. In these 15-hour workshops, teachers will learn some of the theoretical and mathematical foundations of computational chemistry, but the focus will be on the practical use of the software and how to integrate it into an existing academic program. Upon completion of this workshop, teachers should be well equipped to incorporate computational chemistry into their teaching portfolio.
To register for information on the textbook or teacher workshops or to receive a free download when the book is available, please fill out the form below.
