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The Workshop on Graphical User Interfaces in Computational Chemistry, was intended as an opportunity for a small group of interested computational chemists and computer scientists to: exchange ideas, collectively examine aspects of the interface and the interface development process, explore the possibilities for collaborative efforts, and to consider directions for future development while this field is still in it's infancy. The following topics, which were covered in greater depth in working groups, included: needs for graphical user interfaces in computational chemistry; the chemistry user interface environment; the interface design process in computational chemistry; software design tools for graphical user interfaces; and determining the characteristics of a successful interface. Each working group reported its results to the workshop as a whole for debate and discussion. The analysis, conclusions and recommendations of these working groups are brought together in this report along with some background material. This report presents the mission of the Environmental and Molecular Sciences Laboratory and its Molecular Science Research Center (MSRC), a summary of the workshop conclusions, and the detailed reports from each of the five working groups listed above.