Tags: Physical Seminar


Experimental Investigations into Singlet Fission Kinetics and Dynamics in Polycrystalline Thin Films of Pentacene


Structure-elucidation from ion mobility spectrometry-mass spectrometry data: are detailed structures amenable?

Ion mobility spectrometry-mass spectrometry (IMS-MS) methods have gained significant attention to study structures for complex and dynamic biological systems such as amyloid assemblies or viral capsids. These studies make use of the fact that the measured mobility of an ion is related to its microscopic structure. However, current studies do not allow a quantitative and predictive structural interpretation of IMS-MS data. In this contribution,…


Organic nitrates from nitrate radical oxidation of monoterpenes: Effects of dilution, temperature, humidity, and photochemical aging

Secondary organic aerosols (SOA) contribute a substantial fraction of ambient fine particulate matter (PM) and have important implications on climate and health. Results from field measurements have shown that particulate organic nitrates are ubiquitous in ambient aerosols. Organic nitrates play an important role in the cycling of NOx, SOA, and ozone formation, yet their formation mechanisms and fates remain highly uncertain. The reactions of…


Studying the effect of CH stretching excitation on the reaction of CHD_3 + F


Theoretical Investigation of the Vibrational Spectrum of H2CN


Hydrogen Bond (X-Z···Y, Z=H) and other weak Interactions (Z= any element of the Periodic Table)

We show that the continuum behavior in the variation of the X-H stretch from blue- to red- through zero- shifting observed in H-Bonds also holds good for X-Z stretch in X-Z---Y complexes where Z = a main group fragment. This has been studied by ab-initio electronic structure calculations using Z= Hydrogen, Halogens, Chalcogens and Pnicogens as prototypical examples. Our analysis revealed that, the competition between negative hyperconjugation…


The Secret Life of Thermophoresis in Liquid Environments

Thermophoresis is a phenomenon that describes the movement of particles when a temperature gradient is present. Intuitively, when a force is acted upon a particle, we may think that the particle moves from a hot region to a cold region. However, this is not always the case. Therefore, the behavior of thermophoretic behavior is puzzling. This seminar will focus on the dominant perspectives in solution thermophoresis and how temperature and…


Organic and Inorganic Compounds Synthesized by Laser Vaporization

Nanoparticles continue to be widely studied due to their many properties and applications.  Ultra-small inorganic clusters comprised of aluminum and phosphorus were produced using a laser desorption time-of-flight mass spectrometer (LD-TOF MS).  Samples were pressed pellets as opposed to the typical thin films.  Observed clusters had electron counts which correspond to the “closo,” “nido,” and “arachno” polyhedral structures…


Computational Investigation of the Sulfur Analog of the Criegee Intermediate

The ephemeral Criegee intermediate, first postulated over 70 years ago, has only recently been isolated in the gas phase. The sulfur analog of this canonical zwitterion, thioformaldehyde S-sulfide, has eluded similar analysis; however, argon matrix isolation has been achieved. In the present research, thioformaldehyde S-sulfide and its valence isomer dithiirane are examined with high-level electronic structure methods, including the minimum…


Creation of Formaldeyde and Acetaldehyde from n-butanol

Improvements in the production of biobutanol have sparked expanded interest in its viability as a commercially utilized fuel additive.  However, the carcinogens formaldehyde and acetaldehyde are undesirable byproducts of butanol combustion. Through the use of high-level quantum chemical methods, the mechanism by which these byproducts are created can be explored to a high degree of accuracy.  Insights gleaned from these specific…
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