532 Practical Applications of Computational Chemistry and Molecular Simulation


Description:
This session highlights the practical, real world applications of molecular modeling and simulation using the diverse set of modern computational chemistry tools.

Sponsor:
Computational Molecular Science and Engineering Forum


Chair:
Michael Shirts
University of Colorado Boulder
Department of Chemical and Biological Engineering
102 Engineer's way
Boulder, CO
229044741
Email: michael.shirts@colorado.edu

Co-chairs:
Martin Sanborn
Modeling and Simulation Engineer
Ineos
Lisle, IL
60532
Email: Martin.Sanborn@ineos.com

Jonathan Moore
Research Scientist
The Dow Chemical Company
1702 Washington St.
Midland, MI
48674
Fax Number: 9896364019
Email: jmoore2@dow.com

Joseph Golab
Faculty
Illinois Mathematics and Science Academy
Chemistry
Aurora, IL
Phone Number: (630) 907-5684
Email: jtgolab@imsa.edu

Phillip R. Westmoreland
Professor
North Carolina State University
Department of Chemical and Biomolecular Engineering
2036 Engineering Building I
Raleigh, NC
27695
Phone Number: 413-320-7962
Fax Number: 919-515-3465
Email: prwestmo@ncsu.edu


Papers:
532a
Are Modern Force Fields Sufficiently Reliable for Developing Fundamental Equations of State from Hybrid Data Sets?
Richard A. Messerly, National Institute of Standards and Technology; Andrei Kazakov, National Institute of Standards and Technology
532b
Competitive Binding of Ethylene, Water, and Carbon Monoxide in Metal-Organic Framework Materials with Open Cu Sites
Wenqin You, Georgia Institute of Technology; David S. Sholl, Georgia Institute of Technology; Yang Liu, Georgia Institute of Technology; Joshua D. Howe, Georgia Institute of Technology
532c
Thermal Transport in Interpenetrated Metal-Organic Frameworks
Kutay Berk Sezginel, University of Pittsburgh; Patrick Asinger, University of Pittsburgh; Hasan Babaei, Carnegie Mellon University; Christopher E. Wilmer, University of Pittsburgh
532d
A Reaxff Reactive Force Field Study of the Growth and Structural Changes of Carbon Dots at High Temperature
Sharmin Shabnam, The Pennsylvania State University; Adri van Duin, RxFF_Consulting, LLC
532e
QM and QM/MM Treatment of Ionic Liquid Binding to Cysteinated Porphyrin
Atiya Banerjee, Oklahoma State University; Jindal K. Shah, Oklahoma State University
532f
Computer-Aided Precursor Design and Process Development for Nanostructured Film Deposition
Andrew J Adamczyk, Auburn University
532g
Design of Biomaterials By Simulation and Experiment:Molecular Recognition, Assembly, and Applications
Hendrik Heinz, University of Colorado Boulder
532h
Fully Automated Molecular Design with Atomic Resolution for Desired Properties
Hsuan-Hao Hsu, National Taiwan University; Chem-Hsuan Huang, National Taiwan University; Shiang-Tai Lin, National Taiwan University
Abstract Submissions Closed
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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