Tags: Physical Seminar


Research Seminar: John Skelton


Research Seminar: Sachin Nambiar


Navigating the Mechanistic Controversy of Frustrated Lewis Pairs

Since its first discovery in 2006, Frustrated Lewis Pairs (FLPs) have attracted widespread attention for their ability to activate small molecules without transition metals. However, the exact mechanism of this activation remains a subject of debate. This seminar compares the two mechanistic models (the electron transfer (ET) and electric field (EF) models) and investigates the underlying physics governing these systems.


Towards the Observation of Dimagnesocene

We have examined the electronic structure of C5H5MgMgC5H5, or dimagnesocene, using high-level coupled cluster techniques. This research is suitable in light of the remarkable synthesis of the valence-isoelectronic diberyllocene by Boronski, Crumpton, Wales, and Aldridge. The Mg-Mg bond distance is predicted to be 2.758 Å, and the Mg-Mg bond dissociation energy is predicted to be 51.8 kcal/mol. Unique aspects to the present research are our…


Approaching the FCI Limit
with Local Correlation: MP2 to CCSDTQ

Local pair natural orbital coupled-cluster methods have seen much success recently, allowing for the application of “chemically accurate” approaches such as CCSD(T) to significantly larger systems. Notably, the DLPNO-CCSD(T) approach of Professor Frank Neese and coworkers has been utilized to run computations on whole proteins such as crambin (636 atoms) and insulin (789 atoms). At the CCSD(T) level of theory, local approximations have errors…


Steam Methane Reforming Using a Regenerable Antenna-Reactor Plasmonic Photocatalyst

Methane makes up between 70 and 90% of natural gas, of which there is an excess of 7000 trillion cubic feet of reserve on earth. While it can be used to heat homes, there is a lot of interest in converting it into value-added chemicals. Steam methane reforming produces syngas, a mixture of CO and H2, which is used as feedstock in industrial processes like the Fischer-Tropsch process. Since methane is relatively chemically inert, it requires high…


α-C–H Bond Dissociation Energies of Trimethylhydroxylamine: Implications for Medicinal Chemistry


Vibrational Signatures of Unrealized Phosphorus Suboxide Intermediates in White Phosphorus Oxidation Reactions and Resolving the Trifecta of Discrepancies Regarding the Phosphorus Suboxide P4O


Adsorption Phenomena of VOCs in Thin Films of Rigid and Flexible Metal-Organic Frameworks

In this talk I will introduce vapor-assisted synthesis as a versatile technique to deposit metal-organic framework (MOF) thin films on solid substrates. Despite the large number of publications in the MOF community, only a small fraction of these publications focus on thin film synthesis. For certain applications, such as chemical sensors, thin films are necessary to reduce the response time and increase the analytical sensitivity of a…


Chemistry and Spectroscopy of
the HNCO+ and HNCS+ Ions -
Potential Precursors for Interstellar HNCO and HNCS

Isocyanic acid (HNCO) and isothiocyanic acid (HNCS), both relevant to prebiotic chemistry, have been detected in the interstellar medium, yet the formation pathways of these species remain largely unverified experimentally. Proposed mechanisms involve their cationic precursors (HNCO⁺, HNCS⁺) and hydrogen-loss products (NCO⁺, NCS⁺), none of which have been observed astronomically due to the lack of vibrational and rotational reference data.…
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