Denver (spring 2015)

ACS Award for Computers in Chemical and Pharmaceutical Research honoring David Case

Adrian E Roitberg (University of Florida), Darrin York (Rutgers University), and Kennie Merz (Michigan State University)

ACS Award for Research at an Undergraduate Institution: Symposium in Honor of George C Shields

Edward Sherer (Merck & Co.) and George C Shields (Bucknell University)

Electronic Structure Methods for Highly Polarizable Systems

John Parkhill (Notre Dame) and Daniel Lambrecht (University of Pittsburgh)

There are widespread technological applications for molecules which can readily accept and transform small packets of energy. Optoelectronic materials, molecular electronics, and photocatalysis speak to the technological impact of modeling such systems. At the same time, any rational advancement involves a firm understanding of fundamental processes such as energy and electron transfer, electron and nuclear dynamics, and electron-phonon interactions.  Modeling the interactions of polarizable molecules with their environment therefore remains a challenge for modern electronic structure theory and represents an area of vibrant development. This symposium collects emerging methodologies for computing the properties of small-gap, polarizable materials in their ground and excited states. New phenomenological and ab-initio theories targeted at these systems are welcome contributions to this symposium, including developments in embedding approaches, excited state theories and electronic dynamics. State-of-the art applications of first principles approaches theory used to interpret, rationalize and guide experiment are also invited. The tools discussed are useful for studying charge and energy collection and transport on lengths ranging between atomic systems and the nanoscale.

Computational Pyrolysis and Upgrading of Bio-oils

Bob Weber (Pacific Northwest National Laboratory; PNNL), David Robichaud (National Renewable Energy Laboratory; NREL), and Rajeev Assary (Argonne National Laboratory; ANL)

This full day session will present recent advances in the use of quantum mechanics, molecular dynamics, computational transport modeling and detailed kinetics to accelerate the development of catalysts and processes for converting biomass into fuels and fuel feedstocks. We welcome contributions on high level modeling of reaction kinetics, methods for constructing very large reaction networks and techniques for model reduction. We also solicit contributions that describe the use of molecular modeling to develop thermodynamic properties needed to simulate process separations.

Computational Design, Discovery and Optimization of Organic Semiconductor Materials

Mathew D Halls (Schrödinger Inc.) and George Fitzgerald (Universal Display Corporation Inc.)

Organic semiconductors (OSC) are under widespread investigation to displace or complement inorganic optoelectronic materials in applications that include solid-state lighting and displays, solar cells and transistors. The chemical design space for this important class of materials is enormous and there is need for the development of computational approaches to help identify the most promising chemical solutions for a target application. Presentations in this symposium focuses on the development and application of in silico design, discovery and optimization of OSCs.