Organizing Committee:
Anne M. Chaka	National Institute of Standards and Technology
Weinan E	Mathematics and Program in Applied and Computational Mathematics, Princeton University
Bill Hase	Chemistry and Biochemistry, Texas Tech University
Michael J. Holst	Mathematics, University of California - San Diego
Claude Le Bris	École Nationale des Ponts et Chaussées and INRIA
Yousef Saad	Computer Science and Engineering, University of Minnesota
Tamar Schlick	Chemistry and Courant Institute of Mathematical Sciences, New York University
Donald G. Truhlar	Chemistry, University of Minnesota

Introduction:

Computational chemistry has reached a stage of development where many chemical properties of both simple and complex systems may now be computed more accurately, more economically, or more speedily than they can be measured. Further advances in accuracy and practicality will depend on the development of both new theory and new algorithms, and mathematical techniques will play an important role in both of these areas. Improvements in computer hardware and software over the last few decades have contributed to the ability of computational and theoretical chemistry to achieve full partnership with experiment as a tool for understanding and predicting the behavior of a broad range of chemical, physical, and biological phenomena. The Nobel Prize awarded to John Pople and Walter Kohn in 1998 highlighted the importance of the advances in computational chemistry. With massively parallel computers and with the development of parallel software for efficient exploitation of these high-end computers, we can anticipate that computational chemistry will continue to change the scientific landscape throughout the new century upon which we have embarked. The impact of these advances is expected to be broad and encompassing because chemical science is central to advances in areas such as materials design, biological sciences, environmental modeling, geophysics, energy generation and utilization, nanotechnology, and chemical manufacturing.

The advances in chemical theory and computations have built on interfaces with a number of areas of mathematics, including differential equations, linear and nonlinear algebra, optimization theory, probability theory, stochastic analysis, sampling theory, complex analysis, geometry, group theory, and numerical analysis. Further progress in computational chemistry will require that the ties between chemistry and mathematics be strengthened. The time is now ripe for the chemistry and mathematics communities to examine some of these problems together. This has not only the potential for an immense impact on chemistry but also the potential to open up new areas in mathematics, with nonlinear benefits similar to those that have occurred in fluid mechanics.

This IMA program will focus on issues in electronic structure, dynamics, and statistical mechanics, including both the mathematical underpinnings of modern molecular modeling and simulation and practical issues in state-of-the-art applications. Applications areas will include organic and inorganic chemistry, biochemistry, solid-state chemistry, nanochemistry, advanced materials, photochemistry, catalysis, and environmental chemistry.

The year will be organized around several specific themes highlighted by the workshops. Workshops will be in the following general areas, where improved use of mathematics is expected to make the most significant difference in the near future:

1. Electronic structure
2. Multiscale potentials for large systems
3. Solvation
4. Direct dynamics/chemical dynamics
5. Molecular dynamics
6. Coherence

Emphasis will be placed on mingling applied mathematicians with theoretical and computational chemists in each workshop. Mathematical challenges will be identified, and strategies for addressing these challenges will be proposed and developed.

Long Term Visitors:

The following scientists are confirmed or highly likely as long-term visitors during the program. Other long-term visitors are currently being arranged.

Name	Department	Affiliation	Period of Visit
Carlo Adamo	Laboratoire d'Electrochimie et de Chimie Analytique	École Nationale Supérieure de Chimie de Paris	4/3/09 - 6/27/09
Donald G. Aronson	Institute for Mathematics and its Applications	University of Minnesota	9/1/02 - 8/31/09
Brian Bies		Washington University	6/28/09 - 8/1/09
Bastiaan J. Braams	Chemistry Department	Emory University	9/28/08 - 11/8/08
Peter Brune	Department of Computer Science	University of Chicago	9/8/08 - 6/9/09
Sun Young Bu	Department of Mathematics	University of North Carolina	2/1/09 - 5/30/09
Maria-Carme T. Calderer	School of Mathematics	University of Minnesota	9/1/08 - 6/30/09
Hannah Callender		University of Minnesota	9/1/07 - 8/14/09
Roberto Cammi	Facoltà di Scienze	Università di Parma, e-mail: roberto.cammi@unipr.it	11/14/08 - 12/20/08
Eric Cances	ENPC	CERMICS	9/1/08 - 12/23/08
Xianjin Chen	Institute for Mathematics and its Applications	University of Minnesota	9/1/08 - 8/31/10
Daniel M. Chipman	Radiation Laboratory	University of Notre Dame	9/14/08 - 12/14/08
Ilaria Ciofini	Laboratoire d'Electrochimie et de Chimie Analytique	École Nationale Supérieure de Chimie de Paris	4/3/09 - 6/27/09
Ludovica Cecilia Cotta-Ramusino		University of Minnesota	10/1/07 - 12/12/08
Ludovica Cecilia Cotta-Ramusino	Department of Mathematics	Institut National de la Recherche Agronomique (INRA)	1/12/09 - 2/13/09
Kathryn Dabbs		University of Tennessee	6/28/09 - 7/31/09
Luigi Delle Site		Max-Planck Institut für Polymerforschung	5/6/09 - 5/30/09
Daniel Dix	Department of Mathematics	University of South Carolina	1/1/09 - 6/30/09
Milka Nikolaeva Doktorova		Mount Holyoke College	6/28/09 - 7/31/09
Olivier Dubois	Institute for Mathematics and its Applications	University of Minnesota	9/3/07 - 8/31/09
Maria Esteban	Ceremade	Université de Paris IX (Paris-Dauphine)	9/27/08 - 11/15/08
James W. Evans	Department of Mathematics	Iowa State University	3/15/09 - 5/22/09
Gregory Ezra		Cornell University	2/18/09 - 3/7/09
József Z. Farkas	Department of Computing Science & Mathematics	University of Stirling	1/8/09 - 2/8/09
Daniel Flath	Department of Mathematics and Computer Science	Macalester College	8/27/08 - 12/20/08, 6/29/09 - 7/31/09
Christopher Fraser	Department of Computer Science	University of Chicago	8/27/08 - 6/30/09
Stephen Fulling	Department of Mathematics	Texas A & M University	10/1/08 - 10/30/08
Laura Gagliardi	Department of Chemistry	University of Minnesota	1/1/09 - 2/28/09
Weiguo Gao	School of Mathematical Sciences	Fudan University	9/27/08 - 12/8/08
Carlos J. Garcia-Cervera	Department of Mathematics	University of California, Santa Barbara	9/2/08 - 12/12/08
Dhruv Goel	Department of Computer Science	University of Minnesota	6/29/09 - 7/31/09
Jay Gopalakrishnan	Department of Mathematics	University of Florida	9/1/08 - 2/28/09
Timothy F. Havel		Massachusetts Institute of Technology	10/31/08 - 12/12/08
Mark S. Herman	Institute for Mathematics and its Applications	University of Minnesota	9/1/08 - 6/30/09
Peter Hinow		University of Minnesota	9/1/07 - 8/21/09
Jingfang Huang	Department of Mathematics	University of North Carolina	12/30/08 - 5/31/09
Yunkyong Hyon	Institute for Mathematics and its Applications	University of Minnesota	9/1/08 - 8/31/10
Mark Iwen	Institute for Mathematics and its Applications	University of Minnesota	9/1/08 - 8/31/10
Alexander Izzo	Department of Mathematics and Statistics	Bowling Green State University	9/1/08 - 6/30/09
Srividhya Jeyaraman	Institute for Mathematics and its Applications	University of Minnesota	9/1/08 - 8/31/10
Lijian Jiang	Institute for Mathematics and its Applications	University of Minnesota	9/10/08 - 8/31/10
Sookyung Joo	Department of Applied Mathematics	University of California, Santa Barbara	11/1/08 - 11/22/08
Markus Keel	Institute for Mathematics and Its Applications	University of Minnesota	7/21/08 - 6/30/09
Anna Krylov	Department of Chemistry	University of Southern California	9/25/08 - 12/20/08
Arie Landau		University of Southern California	10/12/08 - 10/28/08
Claude Le Bris		CERMICS	9/11/08 - 5/30/09
Chiun-Chang Lee	Department of Mathematics	National Taiwan University	8/26/08 - 8/15/09
Frédéric Legoll	LAMI	École Nationale des Ponts-et-Chaussées	5/5/09 - 5/23/09
Benedict Leimkuhler	School of Mathematics	University of Edinburgh	5/3/09 - 5/23/09
Gilad Lerman	School of Mathematics	University of Minnesota	6/29/09 - 7/31/09
Mathieu Lewin	Département de Mathématiques	Université de Cergy-Pontoise	9/26/08 - 10/25/08
Tong Li	Department of Mathematics	University of Iowa	11/2/08 - 12/10/08
Yongfeng Li	Institute for Mathematics and its Applications	University of Minnesota	9/1/08 - 8/31/10
Hai Lin	Department of Chemistry	University of Colorado	3/1/09 - 5/30/09
Tai-Chia Lin	Department of Mathematics	National Taiwan University	8/23/08 - 7/23/09
Chun Liu	Institute for Mathematics and Its Applications	University of Minnesota	9/1/08 - 8/31/10
Mitchell Luskin	School of Mathematics	University of Minnesota	9/1/08 - 6/30/09
Vasileios Maroulas	Institute for Mathematics and its Applications	University of Minnesota	9/1/08 - 8/31/10
Kevin W. Mclaughlin	Department of Chemistry	University of Wisconsin - River Falls	1/6/09 - 6/30/09
Amelia Ahlers McNamara		Macalester College	6/28/09 - 7/31/09
Michael Meaden	Department of Mathematics	Elmhurst College	6/28/09 - 7/31/09
David A. Micha	Departments of Chemistry and of Physics	University of Florida	5/1/09 - 5/31/09
Abdul Rehaman Moughal Shahi	Department of Physical Chemistry	Université de Genève	2/2/09 - 6/25/09
C. Melania Oana	Department of Chemistry	University of Southern California	12/4/08 - 12/20/08
Isamu Onishi	Department of Mathematical and Life Sciences	Hiroshima University	11/1/08 - 1/17/09
Christoph Ortner	Computing Laboratory	University of Oxford	4/1/09 - 5/3/09
Maurizio Persico	Dipartimento di Chimica e Chimica Industriale	Università di Pisa	1/5/09 - 2/6/09
Matej Praprotnik		Max Planck Institute for Polymer Research	10/8/08 - 11/8/08
Fadil Santosa	Institute for Mathematics and its Applications	University of Minnesota	7/1/08 - 6/30/10
Andreas Savin	Laboratoire de Chimie Théorique	Université de Paris VI (Pierre et Marie Curie)	10/8/08 - 11/6/08
Arnd Scheel	School of Mathematics	University of Minnesota	9/1/08 - 6/30/09
Roman Schubert	Department of Mathematics	University of Bristol	10/5/08 - 11/8/08, 1/6/09 - 1/24/09
L. Ridgway Scott	Department of Computer Science	University of Chicago	9/1/08 - 6/30/09
Jordan Richard Seering		University of Minnesota	6/28/09 - 7/31/09
Tsvetanka Sendova	Institute for Mathematics and its Applications	University of Minnesota	9/1/08 - 8/31/10
Yuk Sham	Center for Drug Design	University of Minnesota	9/1/08 - 6/30/09
Heinz Siedentop	Mathematisches Institut	Ludwig-Maximilians-Universität München	9/22/08 - 12/19/08, 1/14/09 - 4/21/09
Robert D. Skeel	Department of Computer Science	Purdue University	3/29/09 - 6/27/09
Vladimir A. Sobolev	Department of Differential Equations and Control Theory	Samara State University	2/16/09 - 3/16/09
Andrew M. Stein		University of Minnesota	9/1/07 - 5/1/09
Huan Sun	Department of Mathematics	Pennsylvania State University	2/5/09 - 6/10/09
Peter Takac	Fachbereich Mathematik	Universität Rostock	2/1/09 - 3/31/09
Donald G. Truhlar	Supercomputer Institute and Department of Chemistry	University of Minnesota	9/1/08 - 6/30/09
Erkan Tüzel		University of Minnesota	9/1/07 - 8/7/09
Steven M. Valone	Material Science and Technology Division	Los Alamos National Laboratory	9/7/08 - 11/22/08, 1/10/09 - 1/31/09, 5/7/09 - 6/8/09
Zhian Wang	Institute for Mathematics and its Applications	University of Minnesota	9/1/07 - 8/31/09
Stephen Wiggins	School of Mathematics	University of Bristol	1/10/09 - 6/30/09
Dexuan Xie	Department of Mathematical Sciences	University of Wisconsin	9/1/08 - 1/15/09
Wei Xiong	Institute for Mathematics and its Applications	University of Minnesota	9/1/08 - 8/31/10
Xiang Xu	Department of Computational and Applied Mathematics	Pennsylvania State University	1/26/09 - 6/1/09
Chao Yang	Computational Research Division	Lawrence Berkeley National Laboratory	9/8/08 - 11/8/08
Yi Zeng		University of Illinois at Urbana-Champaign	6/28/09 - 7/31/09
Weigang Zhong	Institute for Mathematics and its Applications	University of Minnesota	9/8/08 - 8/31/10
Hao Zou		Macalester College	6/28/09 - 7/31/09

Postdoctoral Fellowships for 2008-2009 Program on Mathematics and Chemistry

With the advice of the organizers of the 2008-2009 year on Mathematics and Chemistry, the IMA has chosen new postdoctoral fellowships for the period September 1, 2008 to August 31, 2009. As was the case last year, most postdocs were offered two year appointments. These postdocs will be active participants in all activities of the annual program. They were chosen from a long list of well-qualified recent Ph.D. recipients. All postdocs may, at their option remain at the IMA for a second year. A variety of options are available for second year postdocs including participation in the thematic program (which will be on "Complex Fluids and Complex Flows"), industrial interaction, teaching and teaching development, and research, independently and/or in conjunction with University of Minnesota faculty.

First Year IMA Postdocs
Name	Institution	Advisor
Chen, Xianjin	Texas A&M University	Jianxin Zhou
Herman, Mark	Virginia Tech	George Hagedorn
Hyon, Yunkyong	Penn State University	Do Young Kwak
Iwen, Mark	University of Michigan	Martin Strauss
Jeyaraman, Srividhya	Indiana University	M.S. Gopinathan
Li, Yongfeng	Georgia Tech	Yingfei Yi
Sendova, Tsvetanka	Texas A&M University	Jay Walton
Xiong, Wei	Ohio State University	Peter March
Second Year IMA Postdocs
Name	Institution	Advisor
Callender, Hannah	Vanderbilt University	Mary Ann Horn
Cotta-Ramusino, Ludovica	Ecole Polytecnique Federale de Lausanne (EPFL)	John H. Maddocks
Hinow, Peter	Vanderbilt University	Glenn Webb
Stein, Andrew M.	University of Michigan	Leonard Sander
Tüzel, Erkan	University of Minnesota	Daniel Kroll
Wang, Zhian	University of Alberta	Thomas Hillen

First Year IMA Industrial Postdocs
Name	Institution	Advisor	Industrial Partner
Jiang, Lijian	Texas A&M University	Yalchin Efendiev	ExxonMobil
Maroulas, Vasileios	University of North Carolina at Chapel Hill	Amarjit Budhiraja	Lockheed Martin
Zhong, Weigang	SAMSI	Eitan Tadmor	Corning
Second Year IMA Industrial Postdoc
Name	Institution	Advisor	Industrial Partner
Dubois, Olivier	McGill University	Martin Gander	ExxonMobil

Photo Gallery

Regular Postdoctoral Fellowships 1982-present

Industrial Postdoctoral Fellowships 1990-present