Quantum simulations of materials and nano-scale processes are a fundamental research approach that have infiltrated virtually all fields of chemical and materials sciences. This seminar series will give an overview of the state-of-the-art in materials and nano-particle simulations and quantum chemistry methods as well as their applications to materials and chemistry in a broad range of thermodynamic conditions. This series will introduce students to this fast evolving field of research. It will also cross fertilize theoretical and computational inter-departmental research on campus by bringing together the faculty involved in related research areas. If appropriate, experimentalists will be invited to present their work to stimulate computational research. The vast majority of seminar speakers are UMN based researchers. It consists of one hour seminars once a week.
| Date |
Location |
Speaker |
Title |
| 9/11/2009 |
Walter Library 402 |
Don Truhlar
University of Minnesota, Chesmistry
|
Density functional theory: New developments
|
| 9/18/2009 |
Walter Library 402 |
Renata Wentzcovitch
University of Minnesota, Chemical Engineering and Materials Science
|
Applications of density functional theory I: thermodynamic phase boundaries of silicate minerals
|
| 9/25/2009 |
Walter Library 404 |
Traian Dumitrica
University of Minnesota, Mechanical Engineering
|
Understanding Nano-mechanical Response via Modeling and Simulations
|
| 10/02/2009 |
Walter Library 404 |
Ilja Siepmann
University of Minnesota, Chemistry
|
Structure, Solvation, and Phase Equilibria in Hydrogen-bonding Systems
|
| 10/09/2009 |
Walter Library 402 |
Jiali Gao
University of Minnesota, Chemistry
|
Quantum mechanical simulations of biological systems: From one electron to tens of thousands of atoms
|
| 10/16/2009 |
Walter Library 402 |
Matteo Cococcioni
University of Minnesota, Chemical Engineering and Materials Science
|
Extended LDA+U functional for covalent systems
|
| 10/23/2009 |
Walter Library 402 |
Chris Cramer
University of Minnesota, Chemistry
|
Activation of O2 and N2O by Mono- and Polynuclear Supported Metal Complexes
|
| 10/30/2009 |
Walter Library 402 |
Ellad Tadmor
University of Minnesota, Aerospace Engineering and Mechanics
|
A unified interpretation of stress in molecular systems
|
| 11/06/2009 |
Walter Library 405 |
Richard James
University of Minnesota, Aerospace Engineering and Mechanics
|
Objective molecular dynamics
|
| 11/13/2009 |
Walter Library 402 |
Ryan Elliott
University of Minnesota, Aerospace Engineering and Mechanics
|
A Quasicontinuum for Multilattice Crystals Exhibiting Martensitic Phase Transformations: Cascading Cauchy-Born Kinematics
|
| 11/20/2009 |
Walter Library 402 |
Koichiro Umemoto
University of Minnesota, Geophysics
|
Applications of density functional theory II: H2O-ice
|
| THANKSGIVING |
| 12/04/2009 |
Walter Library 402 |
Darrin York
University of Minnesota, Chemistry
|
Multiscale simulations of chemical catalysis in strained electrostatic environments of RNA molecules
|
| 12/11/2009 |
Walter Library 402 |
TBA
|
TBA
|
