MSC2013 Conference, March 28-29, 2013
Anions Dramatically Enhance Proton Transfer across Water Interfaces.
Personnel and collaborators: Himanshu Mishra, Shinichi Enami, Dr. A. J. Colussi, Prof. M. Hoffmann, Dr. Robert Nielsen
The objectives of the MSC:
To develop methods required for first principles multiscale
multi-paradigm based predictions of the structures and properties of
proteins, DNA, polymers, ceramics, metal alloys, semiconductors,
organometallics and to apply these methods to design new materials for
pharma, catalysis, microelectronics, nanotechnology, and
Activities at the MSC:
Research projects in the MSC are supported by industry (current
sponsors include ChevronTexaco, Aventis Pharma, Berlex Biopharma,
Nissan Motor Co., and Intel) and government (current sponsors include
DARPA, DOE, ONR, NSF, NIH).
These projects cover applications ranging from design of new drugs
acting on G-Protein Coupled Receptors and incorporation of novel amino
acids into biopolymers, to design of homogeneous catalysts for
activation of CH4, to fuel cells (improved catalysts for anodic and
cathodic processes and improved proton or oxygen transport membranes),
to designing new molecular microelectronics materials, to
nanoelectronics and self assembly on nanoscale systems, to new
additives for wear inhibition in auto engines, to control of wax
deposition in oil pipelines numerous, to new materials for fire
fighting foams, to homeland security.
The methods being developed include new functionals for quantum
mechanics (QM) Density functional theory , new reactive force fields
(FF) for molecular dynamics (MD), extracting free energies from MD,
multiscale and multi-paradigm coupling of QM, FF, MD to gain first
principles predictions of mesoscale and macroscale systems.
Particular focus areas at the MSC:
Nanoscale Environmental Science and Technology
, Fuel Cells
, Molecular Dynamics, Mesoscale Chemistry, Molecular and Nanoelectronics
Reactive Force Fields
Links for MSC Members and Associates
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Last Modified $Date: 2013/03/27 22:50:45 $ by $Author: ben $