Seminars Archive

Computational electron spectroscopy and its applications to (bio)molecules

Abstract
Molecular spectroscopy is the physical description of chemical systems. As the advancement of our instrumental techniques, such as synchrotron sourced spectroscopy with better detectors and more powerful lasers, our knowledge of matter, molecules and their interactions has been constantly improving and sometimes earlier conclusions can be even overturned. The role of theory is not only interpretation of experimental results, but also the power of predictions. Computational spectroscopy powered by supercomputers has been integrated into the discovery process. In this presentation, computational ionization spectroscopic methods, which are applied to study the electronic structures of biomolecules in close collaboration with world class experimental groups from electron momentum spectroscopy, to synchrotron sourced xray spectroscopy and most recently to gamma-ray spectroscopy, will be discussed. Ionization spectra of biomolecules including amino acids, DNA bases, cyclic dipeptides and other bioactive compounds will be highlighted. Some most recent work such as IR spectral studies of ferrocene in gas phase and solvents, micro hydration of phenylalanine using CPMD simulations, and recently development in gamma ray spectra of positron annihilation in molecules will be also presented.