A scientifically diverse set of approximately 40 participants from academia, government laboratories, and the private sector, along with observers from various agencies as well as international representatives, were invited to attend the 2-day workshop. The workshop participants gathered on the first night with a reception and opening remarks from the co-organizers and representatives from the National Science Foundation that defined the charge to workshop participants. The remainder of the evening was devoted to talks by four plenary speakers who presented a broad vision regarding the issues of cyberinfrastructure and its impact on the chemistry community. The plenary speakers addressed the various levels of complexity, detail, and control desired by different groups within the computational chemistry community, which ranges from algorithm developers to point-and-click users. Their goals centered on a set of highly modular and extensible elementary and composite workflow pieces that, by individual combination, allow researchers to explore new uses of the codes. In practice this meant an unprecedented level of integration of a variety of computational codes and tools including computational-chemistry codes; preparation, analysis, and visualization software; and database systems. Examples of development of such an infrastructure include the “Resurgence” project presented by Kim Baldridge, and Thanh Truong’s ITR project, “Computational Science and Engineering Online.”

     The following day was devoted to breakout sessions organized around four chemical sciences drivers: Core Computational Chemistries, Computational Chemistry at the Interface, Computational and Experimental Chemistry Interaction, and Grand Challenge Chemistries. These discussions were meant to first identify outstanding scientific problems in those areas, and then focus on what cyberinfrastructure solutions could advance those areas. Participants in the chemical sciences driver breakout sessions were reshuffled so that all of the first session’s identified needs would be represented in each of a second set of breakout sessions held later in the day addressing core infrastructure solutions: Software and Algorithms, Hardware Infrastructure, Databases and ChemInformatics, Education and Training, and Remote Chemistries.

     On the final day, the facilitators for each session provided brief oral reports, which they submitted later as written reports summarizing those discussions. These reports have been assembled by the co-organizers to draw out the main findings and recommendations that follow. We also gratefully acknowledge several previous workshops reports [1, 2], and blue-ribbon panel report [3], which have identified several important areas of cyberinfrastructure development for the chemical sciences and engineering and which served as background for the participants of the Cyber-enabled Chemistry workshop.

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