Tags: Physical Seminar


Coupled Cluster Externally Corrected by Adaptive Configuration Interaction

An externally corrected coupled cluster (CC) 1 method, where an adaptive configuration interaction (ACI) 2,3 wave function provides the external cluster amplitudes, named ACI-CC, was presented. By exploiting the connection between configuration interaction and coupled cluster through cluster analysis, the higher-order T3 and T4 terms obtained from ACI are used to augment the T1 and T2 amplitude equations from traditional coupled cluster. These…


Gaseous SO2 and H2O Droplets: A Deep Dive Into Surface-level Interactions

The interactions between gaseous SO2 and the surface of water droplets have been studied extensively over the years due to the environmental impacts of aerosols. Spectroscopic methods including vibrational sum-frequency spectroscopy (VSFS) have been used to better understand the mechanism in which gaseous SO2 reacts and dissolves on a water droplet surface1-3. A weakly bonded SO2:H2O complex on the surface of water droplets has been observed…


Application of Kinetic Doping of Silica Sol-Gel Thin Films to Internal Coating of Capillary Tubes and Doping of Branched Polyethylenimine

Doped or functionalized silica thin films are highly desirable technologies for many chemical applications. Current procedures for doping can be costly, environmentally unfriendly, require many synthetic steps, or have low doping efficiency. Kinetic doping is a technique for loading guest molecules into sol-gel thin films that involves introducing guest molecules into a still-evolving film, allowing them to be entrapped by the growing silica…


Two-dimensional electronic spectroscopy study of the Fenna-Matthews-Olson photosynthetic protein

Excitation of light-harvesting pigment-protein complexes is the first step in photosynthesis. The absorbed energy is transferred to reaction centers where it is used to fuel biological processes. Pump-probe and time-resolved fluorescence spectroscopy have been traditionally used to study the energy flow within these systems. However, in the past decades two-dimensional electronic spectroscopy (2DES) emerged as a powerful technique for detailed…


Mapping (Photo)Chemical Pathways using State-Resolved Imaging

Striking transformations in the chemical complexity of the Earth's atmosphere have led to a multitude of pathways to aerosol formation. Likewise, the search for more efficient fuels and engine designs has resulted in similar increases in the composition of combustible fuels. These changes present opportunities to the scientific community to develop a molecular-scale understanding of the available chemical pathways in both environments. The…


Combustion Chemistry of Cyclic Ether Radicals

Oxidation of hydrocarbons is comprised of a series of chemical reactions that are in constant competition based on the conditions of the reaction environment. Further understanding of these pathways and the implications of this competition is important to improving the efficiency of combustion systems used for transportation. To calculate the contribution of each reaction, quantification of the intermediates formed must be conducted. However,…


Singlet Fission Copolymer Design: An Approach toward building Third Generation Solar Cells

Singlet Fission (SF) is a process, in which a singlet excited state is converted into two triplet excited states within a molecular system [1] . From an application point of view, SF in the molecular semiconductor is known to generate triplet excitons that are energetically matched to the bandgap of silicon or perovskite [2] . When the triplet excitons generated by SF process are transferred to semiconductors, they create additional electron–…


Theoretical Analysis of Group 15 Periodic Trends in the Highly Strained PnC3H3 Molecule

The synthesis of highly strained molecules has garnered significant interest from the chemical community over the last few decades. The tetrahedral isomer of the C4H4 molecule (tetrahedrane) is a prototypical example of a strained molecule and remains elusive to experimental chemists despite its predicted theoretical kinetic stability[1]. Earlier this year Cummins and coworkers published a groundbreaking study in which they successfully isolated…


Nanocars: Transit for Nanoscale Construction

Controlled placement of molecules is a necessary step for the future of nanoscale synthetic methods. Although layer deposition methods provide a bottom-up process for the construction of microscopic structures, the lack of precision limits the minimum size of these designs. Nanocars, molecular machines designed for movement across solid-phase surfaces, offer a means of transporting molecules across a deposited substrate.1,2 The controlled…


Austen Scruggs - Research Seminar

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