Publications

Perspective on Theoretical and Experimental Advances in Atmospheric Photochemistry

Perspective on Theoretical and Experimental Advances in Atmospheric Photochemistry

Research that explores the chemistry of Earth’s atmosphere is central to the current understanding of global challenges such as climate change, stratospheric ozone depletion, and poor air quality in urban areas. This research is a synergistic combination of three established domains: earth observation, for example, using satellites, and in situ field measurements; computer modeling of the atmosphere and its chemistry; and laboratory measurements of the properties and reactivity of gas-phase molecules and aerosol particles…

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On the Topological Phase around Conical Intersections with Tamm–Dancoff Linear-Response Time-Dependent Density Functional Theory

On the Topological Phase around Conical Intersections with Tamm–Dancoff Linear-Response Time-Dependent Density Functional Theory

  • Jack T. Taylor, David J. Tozer and Basile F. E. Curchod
  • Publication

Regions of nuclear-configuration space away from the Franck–Condon geometry can prove problematic for some electronic structure methods, given the propensity of such regions to possess conical intersections, i.e., (highly connected) points of degeneracy between potential energy surfaces. With the likelihood (perhaps even inevitability) for nonadiabatic dynamics simulations to explore molecular geometries in close proximity to conical intersections, it is vital that the performance of electronic structure methods is routinely examined in this context…

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List of Publications

The links below take you to the COSMOS page for the paper. DOIs on these pages are linked to the appropriate journal entry page. The bibtex for the paper can be found at the bottom of the page.
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