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For news and information before year 2011, Click Here.
The COMP News
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The Chemical Computing Group Excellence Award for Graduate Students Winners for Indianapolis (Fall 2013)
The COMP Division is excited to announce the Chemical Computing Group Excellence Award for Graduate Students winners for the Indianapolis ACS meeting (fall 2013). Please visit the COMP award winners and the other excellent COMP posters at the COMP Poster Session on Tuesday, September 10, 2013 from 6pm to 8pm at a location to be determined. Theoretical investigation of ion diffusion pathways in II-VI semiconductor nanocrystalsJoseph W May, Daniel R Gamelin and Xiaosong Li; Department of Chemistry, University of WashingtonContinued advances in the development of smaller, faster computer processors; cheaper, more efficient solar energy conversion; and environmentally conscious, high-capacity energy storage relies upon the design of new materials. Semiconducting nanocrystals such as II-VI (ZnO, CdSe ...
Posted Apr 24, 2013, 5:48 AM by Emilio Xavier Esposito
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The OpenEye Outstanding Junior Faculty Award Winners for Indianapolis (Fall 2013)
The COMP Division is excited to announce the OpenEye Award winners for the Indianapolis ACS meeting (fall 2013). Please visit the COMP award winners and the other excellent COMP posters at the COMP Poster Session on Tuesday, September 10, 2013 from 6pm to 8pm at a location to be determined. Quantifying biomolecular hydration thermodynamicsJulien Michel, EaStCHEM School of Chemistry, University of Edinburgh, Edinburgh, United KingdomA detailed knowledge of the role water plays in biomolecular interactions is crucial to understand protein folding or biomolecular recognition. Methodologies to compute the thermodynamic properties of discrete sets of water molecules are increasingly used to support drug-discovery efforts. However it is not always possible to rationalise biomolecular hydration thermodynamics with a simple ...
Posted Apr 24, 2013, 5:42 AM by Emilio Xavier Esposito
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COMP abstract submission for Indianapolis closes Tuesday, April 2, 2013
The COMP Programming Board would like to remind you that abstract submissions for the COMP technical program at the Indianapolis ACS meeting closes at 11pm Central Time on Tuesday, April 2, 2013. Authors can submit their abstract via http://abstracts.acs.org .Information about COMP events at the Indianapolis ACS Meeting (September 8-12, 2013) can be found at the following links:COMP Symposia at the Indianapolis ACS meetingMember Contributed Symposiahttp://web2011.acscomp.org/meetings/national-acs-programInvited Symposiahttp://web2011.acscomp.org/meetings/national-acs-program/indianapolis-2013COMP Awards at the Indianapolis ACS meetingNVIDIA GPU Awardhttp://web2011.acscomp.org/awards/nvidia-gpu-awardEmerging Technologies in Computational Chemistryhttp://web2011.acscomp.org/awards ...
Posted Mar 25, 2013, 4:35 AM by Emilio Xavier Esposito
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The COMP Graduate Student and Post Doc Image Competition Winner for New Orleans (Spring 2013)
The COMP Programming Board
is proud to announce the latest COMP Graduate Student and Post Doc
Image Competition winner, Tara Michels-Clark.About the cover image. The image is a representation of the atomic structure of the β-NaLaF4
super cell floating on a section of its diffuse single crystal
diffraction honeycomb pattern. The structure view is oriented around a
central La column (green) connected to three strictly alternating Na –
La (yellow – red) and three strictly alternating Na – void (orange –
white) through a fluorine framework (turquoise) allowing variations of
the occupation sequence in next neighbor columns. Rare earth doped
members of this family of compounds show light up-conversion capability
used for applications in LED display devices and labels ...
Posted Mar 6, 2013, 6:10 AM by Emilio Xavier Esposito
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The OpenEye Outstanding Junior Faculty Award Winners for New Orleans (Spring 2013)
The COMP Division is excited to announce the OpenEye Award winners for the New Orleans ACS meeting (spring 2013). Please visit the COMP award winners and the other excellent COMP posters at the COMP Poster Session on Tuesday, April 9, 2013 from 6pm to 8pm at a location to be determined. Molecular Simulation of Biomolecules in Non-Aqueous MediaJim Pfaendtner, Department of Chemical Engineering, University of WashingtonThe potential for non-aqueous solvents to endow biological catalysts with improved or previously unknown properties is exciting and could transform their use in industry. In spite of this great promise, our incomplete understanding of the relationship between solvent, enzyme structure, and reactivity has hampered significant scientific technological development in this arena ...
Posted Jan 7, 2013, 2:45 PM by Emilio Xavier Esposito
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