M.Sc. in Theoretical Chemistry

Introduction

Theoretical Chemistry is a broad, contemporary and exciting field. Rooted in chemistry, it straddles the interfaces between chemistry, physics, materials science and biology, and encompasses any application of mathematical and computational techniques to problems and systems of chemical interest.

Any practitioner naturally works in a particular area, but the pace of change is such that future progress will require a combination of skills from different disciplines – the more so given increasing movement in the subject towards condensed phase science. The 1 year M.Sc. in Theoretical Chemistry at Oxford offers a broad introduction to the whole area of theoretical chemistry. It builds on the strengths of the Oxford Theory Group (under D.E.Logan) in the Physical and Theoretical Chemistry Laboratory, the research interests of which currently include fundamental many-body quantum and statistical mechanics and applications to a range of condensed matter materials from bulk to nanoscale levels, molecular quantum mechanics and chemical reaction dynamics in both gas and condensed phases, and condensed matter computer simulation in both physical and biological contexts.

The course is designed to provide a focussed and coherent introduction to the quantum and statistical mechanics of chemical and related systems, at both the conceptual and practical levels. Instruction will also be given in relevant mathematical techniques.

It is suitable for those who aim to pursue research in the area, whether at Oxford or elsewhere; and will also provide a foundation for those wishing to enter industry with a firm grounding in modern theoretical techniques.

Incoming students are expected to have at least a good undergraduate degree in chemistry or physics. The programme will consist of lecture courses in mathematical methods, quantum mechanics and statistical mechanics, together with their applications to a range of chemical, physical and biological systems. Students will also gain experience of computational techniques, ranging from calculations on small molecule electronic structure and molecular collisions, to computer simulation methods for condensed phases. Lectures will be supplemented where appropriate by problems classes. Students also have the opportunity to pursue a short research project, under the direct supervision of a member of academic staff; typically of about four months duration, and written up as a dissertation. Course assessment will be by tests in problem solving, by take-home examinations, and by an oral examination of the dissertation.

Structure of the Course

The course will consist of three parts:

1. Lecture Courses in:

Mathematics (24 lectures, terms 1 and 2)
Quantum Mechanics (16 lectures, term 1 ('Michaelmas Term'))
Statistical Mechanics (12 lectures, term 1)
Applications of Quantum Mechanics (6 Lectures, term 2 ('Hilary Term'))
Applications of Statistical Mechanics (8 Lectures, term 2)
Many-Body Quantum Theory in Condensed Matter (9 lectures, term 3 ('Trinity Term'))

Each student will have a formal supervisor, who will oversee the student’s progress. The lecturers in mathematics will produce weekly problem sheets. Other lecture courses will be supplemented by private reading and set problems.
Proficiency in mathematics will be assessed by a written examination. Other topics will be assessed by take-home exams at the end of the relevant course.

2. Computational Exercises

Computational exercises will be drawn from molecular electronic structure.

These will be taken under the guidance of postdoctoral workers or expert graduate students, under the supervision of a member of academic staff. Proficiency will be judged on the basis of a report to the Coulson Professor of Theoretical Chemistry.

3. Dissertation Project

The project, which will typically be done over the summer term (Trinity) and summer vacation, may but need not be required to contain original research; it may for example involve critical appraisal of recent work in some branch of theoretical chemistry. Examination will be by a written dissertation and an oral examination.

Useful documents

Lecturers

The teaching staff involved in the course will be drawn from Dr.William Barford, Professor David Clary, Dr. Jonathan Doye, Dr. Martin Galpin, Professor David Logan, Professor David Manolopoulos and Dr. Mark Wilson.

Facilities

Lectures and classes will take place in the Physical and Theoretical Chemistry Laboratory, which is located centrally in the main University Science area and is within walking distance of most Colleges. Desk space will also be provided, and M.Sc. students are encouraged to feel an integral part of the Theory Group and its various activities. The Physical and Theoretical Chemistry Laboratory is very close to the Radcliffe Science Library, holding a large collection of scientific and mathematical books and journals.

Oxford is a collegiate university. Every student belongs to a college, which is an autonomous community spanning all disciplines, with its own residential, social, cultural and sporting facilities. The majority of colleges admit both graduates and undergraduates, although some of the newer colleges are restricted to graduates. Applicants for the course can either state their own college preference(s) or they can allow the graduate admissions office to make the choice for them.

The Statement of Provision for the course is available here.

Application Procedure

Information about the University, the Colleges, and the application procedure is given in the current issue of the graduate studies prospectus: http://www.admin.ox.ac.uk/postgraduate/

Applicants for the M.Sc. in Theoretical Chemistry are expected to have an adequate knowledge of mathematics, quantum mechanics and statistical mechanics, at approximately the levels of
M. L. Boas, Mathematical Methods in the Physical Sciences, Chaps. 1-8
P. W. Atkins and R. S. Friedman, Molecular Quantum Mechanics, Chaps. 1-10 (4th Ed.)
P. W. Atkins, Physical Chemistry, Chaps. 19-20 (7th Ed)
D. A. McQuarrie, Statistical Mechanics, Chaps. 1,2,4-6,8,9
and to have some experience of computer programing in a high level language.

Questions regarding the course, may be directed to the Coulson Professor, David Logan, at Physical and Theoretical Chemistry, South Parks Road, Oxford OX1 3QZ, U.K. (e-mail: diane.turnbull-smith@chem.ox.ac.uk ).

For enquires relating to the application and admissions process please contact: Aga Borkowska, Graduate Studies Administrator: graduate.studies@chem.ox.ac.uk .