Theoretical and Computational Chemistry


This track emphasizes the development of new theoretical methods and simulation approaches for application to current chemistry and biochemistry problems. Over the past decade, theoretical chemistry and computational chemistry have undergone a revolution triggered by the advent of new theories/algorithms and high-performance supercomputers, making possible the study of increasingly large and complex systems. Current research at UCSD covers a broad range of topics that include quantum-mechanical methodologies for energy and electron transport, non-equilibrium statistical mechanics, theoretical and computational approaches for biomolecular simulations, drug discovery, protein-protein interaction networks, carbon capture and hydrogen storage in porous materials, theoretical geochemistry, computational modeling of heterogeneous chemistry relevant to climate and the environment, electronic structure calculations of organic, inorganic and organometallic complexes, and magnetic and transport properties of metal-organic frameworks.

Course Offerings:

  • Chem 230A Quantum Mechanics I (W)
  • Chem 230B Quantum Mechanics II (S)
  • Chem 231 Chemical Kinetics and Molecular Reaction Dynamics (F)
  • Chem 232A Statistical Mechanics I (F)
  • Chem 232B Statistical Mechanics II (W)
  • Chem 235 Molecular Spectroscopy (S)
  • Chem 239 Special Topics in Physical Chemistry (S)
  • Chem 285 Introduction to Computational Chemistry (S)

Course Descriptions

Chem 230A Quantum Mechanics I (W)

Theoretical basis of quantum mechanics; postulates; wave packets; matrix representations; ladder operators; exact solutions for bound states in 1, 2, or 3 dimensions; angular momentum; spin; variational approximations; description of real one and two electron systems. Recommended background: Chem 133 and Math 20D or their equivalents.

Chem 230B Quantum Mechanics II (S)

Continuation of theoretical quantum mechanics: evolution operators and time dependent representations, second quantization, Born-Oppenheimer approximation, electronic structure methods, selected topics from among density operators, quantized radiation fields, path integral methods, scattering theory. Prerequisites: Chem 230A or consent of instructor.

Chem 231 Chemical Kinetics and Molecular Reaction Dynamics (F)

Classical kinetics, transition state theory, unimolecular decomposition, potential energy surfaces; scattering processes and photodissociation processes. (May not be offered ever year.)

Chem 232A Statistical Mechanics I (F)

Derivation of thermodynamics from atomic descriptions. Ensembles, fluctuations, classical (Boltzmann) and quantum (Fermi-Dirac and Bose-Einstein) statistics, partition functions, phase space, Liouville equation, chemical equilibrium, applications to weakly interacting systems, such as ideal gases, ideal crystals, radiation fields. Recommended background: Chem 132 or its equivalent. Classical and quantum mechanics, thermodynamics, and mathematical methods will be reviewed as needed, but some background will be necessary.

Chem 232B Statistical Mechanics II (W)

Interacting systems at equilibrium, both classical (liquids) and quantum (spins). Phase transitions. Non-equilibrium systems: glasses, transport, time correlation functions, Onsager relations, fluctuation-dissipation theorem, random walks, Brownian motion. Applications in biophysics. Prerequisites: Chem 232A or consent of instructor.

Chem 235 Molecular Spectroscopy (S)

Time-dependent behavior of systems; interaction of matter with light; selection rules. Radiative and nonradiative processes, coherent phenomena and the density matrices. Instrumentation, measurement, and interpretation. Prerequisites: graduate standing or consent of instructor. (May not be offered every year.)

Chem 239 Special Topics in Physical Chemistry (S)

Topics of special interest will be presented. Examples include NMR, solid-state chemistry, phase transitions, stochastic processes, scattering theory, nonequilibrium processes, tensor transformations, and advanced topics in statistical mechanics, thermodynamics, and chemical kinetics. (May not be offered every year.)

Chem 285 Introduction to Computational Chemistry (S)

(Conjoined with Chem 185.) Course in computational methods building on a background in mathematics and physical chemistry. Brief introduction and background in computational theory, molecular mechanics, semi-empirical methods, and ab initio-based methods of increasing elaboration. Emphasis on applications and reliability. Chem 285 students will be required to complete an additional paper and/or exam beyond that expected of students in Chem 185. Prerequisites: Chem 126 or 133 and Math 20C. (May not be offered every year.)