Computational Modelling Group

Seminar  4th September 2012 2 p.m.  35/1005

Into the Looking Glass and What the Quantum Chemist Found There

Professor Daniel Crawford
Department of Chemistry, Virginia Tech, VA, USA

AMBER, Bioinformatics, Biomolecular Organisation, Biomolecular simulations, C, Carbon nanotubes, CASTEP, Complex Systems, CUDA, CUDA Fortran, Density functional Theory, Emacs, FFT, Fortran, GPU-libs, HECToR, Molecular Dynamics, Molecular Mechanics, Multi-core, Multi-physics, Multi-scale, Multigrid solvers, Nanoscale Assemblies, NWCHEM, OpenMP, ProtoMS, Quantum Chemistry, Quantum Dynamics, Systems biology
Chris-Kriton Skylaris

Professor Daniel Crawford


The interaction of chiral molecules with polarized light in absorption, scattering, and refraction may be used to determine the “handedness” of an enantiomerically pure sample, provided sufficient details about the corresponding circular dichroism, scattering intensity differences, and birefringences are known a priori. The theoretical prediction of such properties, however, is a difficult task because of their delicate dependence on a variety of intrinsic and extrinsic factors, including the modeling of electron correlation effects, vibrational/temperature dependence, solvent perturbations, etc. Over the last several years, our group has investigated the ability of state-of-the-art coupled cluster methods to provide accurate and reliable chiro-optical properties such as circular dichroism spectra, optical rotation, and Raman vibrational optical activity, and this talk will discuss our recent progress in this area. In particular, we will discuss the current capabilities of ab initio response theory for predicting optical activity, the impact of molecular vibrations, and the especially challenging, but ubiquitous problem of solvation.