FrontMatter -- Preface -- Acknowledgment of Reviewers -- 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. Smarr -- Ellen Stechel -- Dennis J. Underwood -- E Biographies of Workshop Speakers -- F Participants -- G Reports from Breakout Session Groups -- H List of Acronyms.