Discovery Projects - Grant ID: DP0451079

Funding Activity

Website
http://dataportal.arc.gov.au/NCGP/Web/Grant/Grant/DP0451079

Funding Status
Closed

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Funded Activity Summary

A priori simulations of condensed-phase molecular spectroscopy. Molecular spectroscopy is used to probe phenomena in chemistry, biology, and nanoscience, but interpretation of the results often requires simulation of the spectra. While most applications involve condensed phases, until recently most accurate computations could only be performed for gas-phase molecules. Last year, a major advance has started to emerge, stemming from the production of analytical atomic forces for molecules in excited states obtained using density-functional theory. We will adapt these methods to solve fundamental chemical problems involving the intermolecular interactions of molecules that have absorbed light- in particular, hydrogen-bonding interactions in water, studying, eg., chemical solvation and optical damage to DNA.

Funded Activity Details

Start Date: 01-03-2004

End Date: 01-03-2007

Funding Scheme: Discovery Projects

Funding Amount: $265,000.00

Funder: Australian Research Council

Research Topics

ANZSRC Field of Research (FoR)

Chemical Spectroscopy | Theoretical and Computational Chemistry | Quantum Chemistry

ANZSRC Socio-Economic Objective (SEO)

Chemical sciences |

Other Keywords

Chemical Spectroscopy | Chemical sciences | Quantum Chemistry | Theoretical and Computational Chemistry

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