Computational Chemistry at the University of Minnesota

Chemical Theory Center

The Department of Chemistry offers a rich course of study in Computational Chemistry, a part of the Physical Chemistry specialty area. The course of study in Computational Chemistry is led by the Chemical Theory Center (CTC). The CTC Group consists of 5 faculty members and their research groups that specialize in a broad range of cutting-edge computational chemistry research including:
Method Development
Electronic Structure Theory

Monte Carlo Methods

Potential Surfaces & Force Fields

Quantum Dynamics

Solvation Models

Statistical Mechanics

Application
Biomolecular Simulations

Chemical Reactivity

Nano-Materials

Nucleation

Phase Equilibria

Photochemistry

Thermochemistry

The department offers a wide range of conventional and specialized courses for computational chemistry Ph.D. candidates:
Computational Chemistry Courses

Chem 8021 Computational Chemistry. Modern theoretical (classical and quantum) methods used in study of molecular structure, bonding, and reactivity. Concepts and practical applications. Determination of spectra; relationship to experimental techniques. Molecular mechanics. Critical assessment of reliability of methods with emphasis on understanding the literature.

Core Physical Chemistry Courses

Chem 8011 Mechanisms of Chemical Reactions. Reaction mechanisms and methods of study. Mechanistic concepts. Gas phase reactions. "Electron pushing" mechanisms in organic and enzymatic reactions. Kinetic schemes and other strategies.

Chem 8551 Quantum Mechanics I. Two-part sequence: eigenvalues and eigenfunctions. Soluble bound state and continuum state problems. Approximation techniques for bound and scattering states. Spin and identical particles. Atoms and molecules in time-dependent electric and magnetic fields.

Chem 8552 Molecular Electronic Structure Theory. Hartree-Fock Theory, MCSCF, Coupled Cluster, MRCI, Perturbation Theory; Relativistic Effects; Molecular Properties

Chem 8561 Thermodynamics, Statistical Mechanics, and Dynamics I. Two-part sequence covering thermodynamics, equilibrium statistical mechanics, ensemble theory, partition functions. Applications include ideal gases and crystals. Theories of simple liquids, Monte Carlo, and molecular dynamics simulations. Reaction dynamics from a microscopic viewpoint.

Chem 8562 Thermodynamics, Statistical Mechanics, and Dynamics II. Continuation of Thermodynamics, Statistical Mechanics, and Dynamics I (Chem 8561).

Related Courses in Math, Physics, Scientific Compuation, and Computer Science

Math 5485
& 5486 Introduction to Numerical Methods I&II. Solution of linear and nonlinear systems of equations. Interpolation and approximation by polynomials. Methods for eigenvalue problems. Numerical integration. Numerical solution of ordinary and partial differential equations.

Math 5487
& 5488 Computational Methods for Differential and Integral Equations in Engineering and Science I & II. Numerical methods for the partial differential and integral equations of engineering and science. Methods include finite element, finite difference, spectral, and boundary integral.

Phys 5041
& 5402 Analytic and Numerical Methods of Physics I & II. Survey of mathematical techniques, both analytic and numerical, needed for physics. Applications to physical problems.

Phys 5011 Classical Physics I. Classical mechanics: Lagrangian and Hamiltonian mechanics, orbital dynamics, rigid body motion, special relativity.

Phys 5012 Classical Physics II. Classical electromagnetism: electrostatics, magnetostatics, Maxwell's equations, electromagnetic waves, radiation, interaction of charged particles with matter.

CSDS 5451 Introduction to Parallel Computing: Architectures, Algorithms and Programming.

SciC 8021 Advanced Numerical Methods Introduction to simulation techniques used in the physical and life sciences. Molecular dynamics, Monte Carlo, as well as several newer mesoscale simulation techniques are described. Applications oriented course with several simulation projects.

Biological Courses

Chem 8011 Mechanisms of Chemical Reactions. Reaction mechanisms and methods of study. Mechanistic concepts. Gas phase reactions. "Electron pushing" mechanisms in organic and enzymatic reactions. Kinetic schemes and other strategies.

Chem 8411 Bioorganic Chemistry. Chemistry of amino acids, peptides, proteins, lipids, carbohydrates, and nucleic acids. Structure,
nomenclature, synthesis, and reactivity. Techniques to characterize biomolecules.

Chem 8412 Enzyme Mechanisms. Enzyme classification with examples from current literature; strategies to decipher enzyme mechanisms; chemical approaches to control enzyme catalysis.

Chem 8413 Nucleic Acids. Chemistry and biology of nucleic acids. Structure, thermodynamics, reactivity, DNA repair, chemical oligonucleotide synthesis, antisense approaches, ribozymes, techniques for nucleic acid research, interactions with small molecules and proteins.

And Beyond Courses...
In addition to an integrated first-rate curriculum in core physical and computational chemistry, there are a number of exciting opportunities to take advantage of tutorials in computational chemistry software and high-performance computing at the Minnesota Supercomputing Institute (MSI) housed right on campus! The MSI also contributes to the atmosphere of cutting-edge computational chemistry research provided by the CTC group by hosting a number of national and international Symposia and Workshops in various areas of scientific computation.

Chem 8011	Mechanisms of Chemical Reactions. Reaction mechanisms and methods of study. Mechanistic concepts. Gas phase reactions. "Electron pushing" mechanisms in organic and enzymatic reactions. Kinetic schemes and other strategies.
Chem 8551	Quantum Mechanics I. Two-part sequence: eigenvalues and eigenfunctions. Soluble bound state and continuum state problems. Approximation techniques for bound and scattering states. Spin and identical particles. Atoms and molecules in time-dependent electric and magnetic fields.
Chem 8552	Molecular Electronic Structure Theory. Hartree-Fock Theory, MCSCF, Coupled Cluster, MRCI, Perturbation Theory; Relativistic Effects; Molecular Properties
Chem 8561	Thermodynamics, Statistical Mechanics, and Dynamics I. Two-part sequence covering thermodynamics, equilibrium statistical mechanics, ensemble theory, partition functions. Applications include ideal gases and crystals. Theories of simple liquids, Monte Carlo, and molecular dynamics simulations. Reaction dynamics from a microscopic viewpoint.
Chem 8562	Thermodynamics, Statistical Mechanics, and Dynamics II. Continuation of Thermodynamics, Statistical Mechanics, and Dynamics I (Chem 8561).

Math 5485 & 5486	Introduction to Numerical Methods I&II. Solution of linear and nonlinear systems of equations. Interpolation and approximation by polynomials. Methods for eigenvalue problems. Numerical integration. Numerical solution of ordinary and partial differential equations.
Math 5487 & 5488	Computational Methods for Differential and Integral Equations in Engineering and Science I & II. Numerical methods for the partial differential and integral equations of engineering and science. Methods include finite element, finite difference, spectral, and boundary integral.
Phys 5041 & 5402	Analytic and Numerical Methods of Physics I & II. Survey of mathematical techniques, both analytic and numerical, needed for physics. Applications to physical problems.
Phys 5011	Classical Physics I. Classical mechanics: Lagrangian and Hamiltonian mechanics, orbital dynamics, rigid body motion, special relativity.
Phys 5012	Classical Physics II. Classical electromagnetism: electrostatics, magnetostatics, Maxwell's equations, electromagnetic waves, radiation, interaction of charged particles with matter.
CSDS 5451	Introduction to Parallel Computing: Architectures, Algorithms and Programming.
SciC 8021	Advanced Numerical Methods Introduction to simulation techniques used in the physical and life sciences. Molecular dynamics, Monte Carlo, as well as several newer mesoscale simulation techniques are described. Applications oriented course with several simulation projects.

Chem 8011	Mechanisms of Chemical Reactions. Reaction mechanisms and methods of study. Mechanistic concepts. Gas phase reactions. "Electron pushing" mechanisms in organic and enzymatic reactions. Kinetic schemes and other strategies.
Chem 8411	Bioorganic Chemistry. Chemistry of amino acids, peptides, proteins, lipids, carbohydrates, and nucleic acids. Structure, nomenclature, synthesis, and reactivity. Techniques to characterize biomolecules.
Chem 8412	Enzyme Mechanisms. Enzyme classification with examples from current literature; strategies to decipher enzyme mechanisms; chemical approaches to control enzyme catalysis.
Chem 8413	Nucleic Acids. Chemistry and biology of nucleic acids. Structure, thermodynamics, reactivity, DNA repair, chemical oligonucleotide synthesis, antisense approaches, ribozymes, techniques for nucleic acid research, interactions with small molecules and proteins.