Welcome to the Stanton Research Group
We are a research group in theoretical chemical physics, particularly the area known as quantum chemistry and its application to problems in molecular spectroscopy, thermochemistry and chemical kinetics. Amongst the topics of research currently being pursued in our group are the following:
Development, and extensions, of the equation-of-motion coupled-cluster method
Quasidiabatic approaches in coupled-cluster theory
Improvement of algorithms for existing high-level quantum-chemical methods
Methods for calculating cross-sections for photoelectron spectra
Development of model Hamiltonian approaches for the simulation, prediction and non-superficial understanding of electronic spectra
Investigation of the interesting physics and mathematics that are encountered in the presence of degeneracies, including, but not limited to the Jahn-Teller effect
Breakdowns of the Born-Oppenheimer model as manifested in molecular spectroscopy
Ongoing development of the xguinea and xsim spectral simulation packages, which are now a part of CFOUR
The use and efficient implementation of semiclassical transition state theory (SCTST), which is a non-empirical theory that accounts for effects such as tunneling and path anharmonicity
Development of models for the calculation of chemical kinetics, including the two-dimensional (pressure and temperature) master equation
Application studies of reactions that occur in combustion processes, and those relevant to the chemistry of the atmosphere
Development of high-accuracy quantum-chemical methods for calculating bond energies, heats of formation, and related properties
Mechanisms of Chemical Reactions
Kinetics and reaction mechanisms associated with the thermal decomposition of biomass, which are also studied by tunable (synchrotron) photoionization mass spectroscopy and infrared spectroscopy
Events & News
JT2020: The 25th biannual international symposium devoted to the Jahn-Teller Effect, will be held June 13-16, 2020 in beautiful Telluride Colorado. Details of the meeting can be found here for those of you that might wish to attend.
Two-dimensional mass spectrum of cyclohexanone, obtained by Jessie Porterfield, Oleg Kostko,
Musa Ahmed and Barney Ellison using synchrotron radiation at the Advanced Light Source (Lawrence Berkeley National Laboratory) in the Autumn of 2014. The two axes are m/z (x axis) and photon energy (y axis, in eV).
The peak at m/z=98 is due to the parent species; the appearance of other masses at energies above 10.5 eV is due to dissociative ionization via cyclohexanone+ or its (more stable) enol+ isomer.
Software and Related Projects
Together with the groups of J. Gauss (Mainz, Germany) and P.G. Szalay (Budapest, Hungary), we develop the CFOUR quantum chemistry package, which is freely distributed to all interested parties. For more information about CFOUR, see: www.cfour.de
A new release of CFOUR should happen no later than spring 2018
Another community effort of our research group is the MultiWell program suite for chemical kinetics calculations, a project that is headed by Prof. John Barker of the Department of Climate and Space Sciences and Engineering at the University of Michigan in the great city of Ann Arbor. For more information,go here and have a read. A chemical kinetics discussion group has also been formed, and can be found here.
We are privileged to be a part of the Active Thermochemical Tables project, a revolutionary advance in thermochemistry developed by Branko Ruscic at Argonne National Laboratory. The development of ATcT has had a profound impact on thermochemistry; the enthalpies of formation for several key molecular species are now known much more precisely than they were a decade ago, with reduction of error bars typically by an order of magnitude. By providing accurate and precise information about the thermodynamic stability of molecules, ATcT will have profound impact on the fidelity of modeling studies. The current ATcT team consists of Ruscic and his group at ANL, our team, and that of Prof. G. Barney Ellison at the University of Colorado.