Information and communications: challenges for the chemical sciences in the 21st century

Preface

The Workshop on Information and Communications was held in Washington, D.C., on October 31-November 2, 2002. This was the third in a series of six workshops in the study Challenges for the Chemical Sciences in the 21st Century. The task for each workshop was to address the four themes of discovery, interfaces, challenges, and infrastructure as they relate to the workshop topic (Appendix A).

The Workshop on the Information & Communications brought together a diverse group of participants (Appendix F) from the chemical sciences who were addressed by invited speakers in plenary session on a variety of issues and challenges for the chemical sciences as they relate to computational science and technology.

These presentations served as a starting point for discussions and comments by the participants. The participants were then divided into all groups that met periodically during the workshop to further discuss and yze the relevant issues. Each group provided its discussions to the workshop as a whole.

This report is intended to reflect the concepts discussed and opinions expressed at the Workshop on Information and Communications, and it is not intended to be a comprehensive overview of all of the potential challenges that exist for the chemical sciences in the area of computing. The organizing committee has used this input from workshop participants as a basis for the findings expressed in this report. However, sole responsibility for these findings rests with the organizing committee.

This study was conducted under the auspices of the National Research Council’s Board on Chemical Sciences and Technology, with assistance provided by its staff. The committee acknowledges this support.

Contents

Executive Summary
1 Introduction: The Human Resource
2 Accomplishments
3 Opportunities, Challenges, and Needs
4 Interfaces: Cooperation and Collaboration Across Disciplines
5 Infrastructure: Capabilities and Goals
Appendixes
A Statement of Task
B Biographies of the Organizing Committee Members
C Workshop Agenda
D Workshop Presentations
Charles H. Bennett
Anne M. Chaka
Juan J. de Pablo
Thom H. Dunning, Jr.
Christodoulos A. Floudas
Richard Friesner
James R. Heath
Dimitrios Maroudas
Linda R. Petzold
George C. Schatz
Larry L. arr
Ellen Stechel
Dennis J. Underwood
E Biographies of Workshop Speakers
F Participants
G Reports from Breakout Session Groups
H List of Acronyms

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