A. OVERVIEW

The Masters Degree in Computational Chemistry offered by the Michigan State University department of chemistry is designed to graduate individuals who are qualified to implement, manage, and support all aspects of computer usage in the modern academic and industrial scientific setting and who will serve as resources for modeling, visualization and data base activities. Students in this program will complete a series of core courses in advanced chemistry, computer science and statistics. An essential component of this program is a one semester paid internship with a computationally intensive industry. Students may elect to take a Certificate Program in Business Management and Communications, which presents an introduction to skills critical to managerial success.The program is open to students with the equivalent of a bachelor's degree in chemistry and requires five semesters to complete (including the industrial internship). The students course work is determined in collaboration with the admissions committee and is designed to ensure that they will develop professional skills in modeling, writing, scientific visualization and computational science.

Candidates for the M.S. program in Computational Chemistry are expected to have completed the equivalent of a Bachelor's degree in Chemistry. Deficiencies in specific areas at the undergraduate level must be removed by passing undergraduate courses in those areas.

Upon entrance to the graduate program, all students who have not completed the GRE Advanced Test in Chemistry with a grade in the 75th or higher percentile (or with a raw score of at least 700) are required to take Qualification Examinations. These cover basic facts and concepts at an undergraduate level in the following four areas of Chemistry: Analytical, Inorganic, Organic, and Physical. The grading of these examinations is on a Qualify (Q)/No Qualify (N) basis. The examination results are used to assess academic preparation in Chemistry, and to assist in developing a useful curriculum for each student. To be certified for the Masters degree a student must earn a Q grade on the qualification exams in any two areas or earn one Q grade on the qualification exams and earn a 3.0 or higher in a designated course.

Student entering with excellent background in Computer science:

• STT 351 (3) - Probability and Statistics for Engineers
• CEM 481 (5) - Seminar in Computational Chemistry
• BCH 461 (3) - Biochemistry I
• CEM 811 (3) - Advanced Inorganic Chemistry I
• CEM 838 (3) - Computer-Based Scientific Instrumentation
• CEM 881 (3) - Atomic and Molecular Structure
• CEM 923 (3) - Selected Topics in Analytical Chemistry/Computing and Networking
• CEM 883 (3) - Computational Quantum Chemistry
• CEM 988 (3) - A Primer in Computational Chemistry
• CEM 987 (1) - Seminar
• CEM 890 (3) - Chemical Problems and Reports


TOTAL - 33 Credits

In addition to the above courses the student may complete a Certificate Program in Business Management and Communication.

Successful completion of the Certificate Program in Business Management and Communication offered by the MSU Broad Graduate School of Management. This consists of ten two-day modules (Friday evening and all day Saturday). The modules are scheduled over the academic year and include: Marketing Management, Financial Management, Managerial Accounting, Legal Environment of Business, Micro and Macro Economics, Project Management, Writing for Clarity, Group Communications, Presentation Skills and Negotiation and Consensus Building.

Students entering with a weak background in computer science will take as many of the following computer science courses as is deemed necessary by the admissions committee.

• CSE 231 (4) - Introduction to Programming I
• CSE 232 (4) - Introduction to Programming II
• CSE 260 (4) - Discrete Structures in Computer Science
• CSE 320 (4) - Computer Organization and Assembly Language Programming

Candidates for the M.S. degree are expected to maintain a minimum grade point average of 3.0 for all course work. If a M.S. candidate accumulates grades below 3.0 in more than three courses, (s)he is removed from candidacy for the degree by the College of Natural Science. A final GPA of at least 3.0 is required for the M.S. degree.

Candidates for the M.S. degree are required to give a seminar in a seminar series in the department.

The Oral Examination Committee for the M.S. degree will include the student's advisor, as Chairperson, and at least two additional faculty. The composition of the committee requires the approval of the Associate Chair for the Graduate Program. Students will be examined only on course work

M.S. candidates in Computational Chemistry are eligible for financial support from the department for up to 2 years plus one semester (7 semesters total, including summer semesters).

Any exceptions to the above rules require the approval of the Chemistry Department Faculty.

• Professor R. I. Cukier - Statistical Mechanics and proton transfer reactions, electron transport in liquids.
• Professor J. F. Harrison - Molecular Quantum Mechanics, Electronic Structure of Atoms, Molecules and Solids.
• Professor K.L. C. Hunt - Molecular Quantum Mechanics, collision-induced spectroscopy, nonlinear processes, nonequilibrium statistical mechanics, multiple steady-state systems, stochastic simulations, functional path integral methods.
• Professor P.M. Hunt - Classical, semiclassical, and quantum-mechanical chemical dynamics; scattering theory and energy disposal; nonequilibrium thermodynamics; mathematical methods.
• Professor J. Jackson - Organic reactive intermediates and materials chemistry.
• Professor P. Piecuch - New quantum-chemical methods. Applications of ab-initio quantum mechanics to molecular electronic structure, properties, spectroscopy and reaction dynamics. Theory of weak interactions between atoms and molecules.
• Professor R. Hollingsworth - Chemistry of life processes.
• Professor L. Kuhn - Computational analysis and design of proteins and their inhibitors.

The chemistry department's computational facilities are maintained by the Chemistry Computing and Information Technology (CCIT) Staff consisting of:

• Dr. T. V. Atkinson - Senior specialist Scientific Computing
• Mr. P. Reed - System Analyst Scientific Computing
• Dr. D. Ward - Specialist (Manager of X-Ray Facility and Scientific Visualization Consultant)
• Dr. T. Carter - Specialist (Director LASER lab and Applications Consultant)
• Mr. J. Mirely - Coordinator Office Technology

High Performance Computer Facility

This facility consist of a 32 processor SGI 2400 with 24 gigabytes of high density memory and 450 GB of disk storage. This computer is used exclusively for chemical research and will be available to students in this program to develop skills and experience in parallel processing.

Visualization Facility

12 Silicon Graphics Computers are available to graduate students in the program

PC/Mac Laboratory

Students in the program will have access to the PC lab( 29 Pentium's (350 Mhz) and 33 Pentium III (500 Mhz)) and the companion Macintosh Lab ( 22 PowerMac's)

• Dr. Aileen Alvarado-Swaisgood, Account Manager, Government Accounts, Molecular Simulations, Inc.
• Dr. Thomas Pierce, Research Fellow, RohmHass
• Dr. Gerry Maggiora, Research Fellow, Pharmacia-Upjohn
• Dr. Paul Morgan, Manager, Research Computing Support, Glaxo Wellcome
• Dr. Christine Humblet, Senior Director of Biomolecular Structure and Drug Design, Parke-Davis Research
• Dr. Mary Bradley, Senior Research Scientist, Rhone-Poulenc Ag
• Dr. Craig C. Meverden, Research Scientist, Catalyst Development, Equistar
• Dr. Yvonne Martin, Abbott Laboratories
• Dr. Jozef Bicerano, DOW Chemical