The South Carolina Computational Chemistry Consortium (SC 4 ): A Collaboration to Enhance Research and Teaching in Computational Chemistry: Investigations of Theoretical Methods, Molecular Structures and Spectroscopy, and Reaction Mechanisms

November 12, 1998

11/12/98 (cont.)

November 7, 2002

11/7/02

Fast forward… 4 In 14+ years, there have been 19 students who have worked in 20 different semesters on 33 (not completely) different projects 4 There have been 24 posters or talks at 14 consecutive ACS regional meetings

But what is missing? 4 Publications – still only 1 4 Funding – FMU internal funding for travel; residual from other groups’ grants and state- designated funds for student summer salaries 4 Continuity – 10 of 30 semesters with no students doing research

Other issues 4 Ownership – either slow (PC) or remote (SDSC) computing resources 4 Isolation

So what to do? 4 Collaboration – using others… –as sources of expertise (you don’t know everything) –for accountability (pushing you to get things done) –for encouragement (there are lots of problems in common) –to share ideas (what works and what doesn’t) –for leverage (greater impacts of grants - proposed and actual)

So let’s collaborate 4 NSF MRI grant April 2010 –“MRI: Acquisition of a High-Performance Computing Cluster for Undergraduate Teaching and Research in Computational Chemistry,” with Gordon Brown, Coker College 4 NSF MRI grant January 2011 –“MRI: Acquisition of Supercomputing Nodes to Support Undergraduate Research, Research Training, and Teaching in Computational Chemistry,” with G. Brown, H. Fan-Hagenstein (Claflin U.), and J. Goodwin (Coastal Carolina U.)

Collaborating, cont. 4 NSF REU grant September 2012 –“REU Site: The South Carolina Computational Chemistry Consortium (SC 4 ): A Distributed REU Site for Computational Chemistry Investigations of Structures, Mechanisms, and Spectroscopy,” with G. Brown, H. Fan-Hagenstein, and J. Goodwin –pending

SC 4 The S outh C arolina C omputational C hemistry C onsortium

SC 4 S outh C arolina C omputational C hemistry C onsortium

Advantages 4 Existing relationships –FMU-CC-CU-CCU –USC-USCA-PC-NC 4 Existing projects, project descriptions 4 Even larger impact (numbers of students, wider dissemination) 4 Broader expertise 4 Sense of collegiality, not competition 4 Existing funding (?)

Advantages 4 Access to existing computational infrastructure (USC) 4 Funding of new local (campus) and common (USC) computing facilities 4 Broad impact on discipline of chemistry –theoretical methods –electronic structures –spectroscopy –reaction mechanisms

Conclusion 4 I hope to begin today some fruitful discussions with many of you about collaborating, combining ideas, and sharing research results and teaching suggestions, with the immediate goal being a GEAR:CI proposal “to establish…[SC4: The SC] Computational Chemistry Consortium that facilitates both research and teaching” and the ultimate goal to obtain major external funding for SC 4.