Tags: Physical Seminar


TBA - Jason Colley


Going Where Few Dare To: Investigating the Reactivity and Structure of Uranium Species Using Ion Trap Mass Spectrometry

Electrospray ionization and ion-trapping methods of mass spectrometry have significantly improved our ability to study gas-phase ion chemistry, and to determine the intrinsic structure and reactivity of metal ions and metal ion complexes. Ion traps with multi-dimensional (MSn) tandem mass spectrometry capabilities are versatile gas-phase "laboratories" within which ions can be manipulated and studied. Ion traps can also function as “sample…


Sarah Elliott - Literature Seminar


Magnetic field effects on radical pair reactions – from bird navigation to chemical compasses and novel spectroscopic tools

Weak magnetic fields (< 30 mT) can have a profound influence on radical pair reactions. This is, at first sight, puzzling since the magnetic interactions are typically much smaller than the thermal energy at room temperature. The radical pair is created in a highly non-equilibrium state, however, displaying significant mixing between its singlet and triplet spin states. The mixing rate is altered if a magnetic field is present via the Zeeman…


Probing Aerosol Proxy Surfaces Using Sum-Frequency Generation Vibrational Spectroscopy


Will the Real Finite-Temperature Perturbation Theory Please Stand Up?

Chemical applications of statistical mechanics typically assume that the electronic partition function is trivial, as all members of the system are in the ground electronic state. When this approximation breaks down (example: electrical conductors), it is necessary to combine statistical mechanics and electronic structure theory to determine the electronic partition function. This composite theory is called a "finite-temperature" theory. The…


Michael Bowman - Research Seminar


High–Temperature Chemical Physics Using Shock Tubes

Analysis of various studies conducted using shock tubes in order to determine products, mechanisms, as well as rate coefficients and kinetics. The use of shock tubes allow for highly reproducible and precise studies of high-temperature environments and allow for the study of the products and reactions caused with the introduction of these extreme conditions.  


Automated PES Exploration for Combustion Chemical Kinetics


Monte Carlo methods in ab initio quantum chemistry: FCIQMC and its precursors

Abstract: Monte Carlo methods have been used in quantum chemistry for decades to obtain high-accuracy solutions to the electronic Schrodinger equation. These stochastic methods are useful due to their arbitrary accuracy and ease of implementation compared to deterministic methods. The recently-developed full configuration interaction quantum Monte Carlo (FCIQMC) method [Nature, 2013, 493 (7432), 365–370] is perhaps the most promising of these…
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