Abstract: Fragment embedding divides the description of a system into smaller and more cost-friendly pieces for computation. For systems with strong correlation, the challenge is to properly describe the entanglement effect of the environment on the embedded fragment. The recently developed Bootstrap Embedding [JCTC, 15, 4497 (2019)] uses overlapping fragments to improve fragment description at the edges,  and will be reviewed in this talk. 

Automatic Differentiation (AD) is a general method for obtaining derivatives of arbitrarily complex functions in computer programs. Naturally, such a tool would seem invaluable to computational chemistry applications. Some current developments and limitations of applying AD to quantum chemistry techniques presented in the literature are discussed. 

Atmospheric aerosols absorb and scatter solar radiation, thereby altering the flux of solar energy reaching Earth. Quantifying the aerosol-radiation interaction is difficult and the effect of aerosols on the propagation of sunlight through the atmosphere is poorly characterized. Accurate, precise observations of aerosol absorption and scattering are necessary to improve radiative transfer models.

Urea is an essential substance in biological species and the environment. It acts as an direction indicator for abnormal conditions of body and participates in the environmental system as a fertilizer which can penetrate into soil1. A molecularly imprinted polymer (MIP) electrochemical sensor was developed for the detection of urea with a high linear sensitivity, lower detection limit, and good selectivity2. Electrochemical, such as cyclic voltammetry (CV), were utilized to calibrate and improve the sensor.

Enzymes are natural catalysts that orchestrate metabolic processes in live cells. Because of their high efficiency, selectivity, and biocompatibility, the applications of these catalysts were extended to many industrial and biomedical technologies for chemical synthesis, biofuel production and food industries. Here I will present my research on modification of lysozyme and cellulases with polymer and DNA scaffolds, where the enzyme complex would be more suitable with industrial applications.

Ferritin is an iron storage protein found in numerous species including human beings. Each ferritin consists of 24 subunits which self-assemble into a 12-nm cage, with an 8-nm cavity. The pH-dependent dissociation and re-association of monomers provides a facile approach to encapsulate therapeutics into ferritin cages. Surface modification can also be readily achieved by either chemical conjugation or genetic engineering.

Fentanyl is a synthetic opioid prescribed for pain management, but has been increasingly used as an adulterant in illicit substances. Fentanyl is harmful enough that 2 milligrams can cause an overdose, and has been recently implicated in the sharp increase of drug-related deaths in the United States. Current field detection methods utilize color tests. These methods have inherent bias and can result in false positives. They also require on-site reagent mixing, and microscopic quantities of material, making them unsuitable for safe field testing.

This research project stems from the desire to explore and eventually harness the enzymatic mechanism of 4-(hydroxymethyl)-2-furan-
carboxaldehyde-phosphate synthase (MfnB). The enzyme of interest, MfnB, is found most prominently in methanogens and has the ability to catalyze five or more separate chemical transformations in a single active site. This singular enzyme takes two molecules of glyceraldehyde-3-phosphate to create a furan-containing compound 4-(hydroxymethyl)-2-furan-carboxaldehyde-phosphate. The US.

Electrochemical atomic layer deposition( E-ALD) is a technique pioneered by the Stickney research group. E-ALD makes use of underpotential deposition to deposit surface limited amounts of material, improving control and quality of thin films.1 In order to create a successful deposition sequence, cyclic voltammetry studies are done to find appropriate deposition parameters. Choice of solution electrolyte and pH have major impact on the deposited films. In these studies, both SnSe and GeSe are investigated.

Scott C. Warren, Ph.D.

The ability to alter distances between atoms is among the most important tools in materials design.  Despite this importance, controlling the interlayer distance in stacks of 2D materials remains a challenge.  This talk will present two strategies for controlling this distance, thereby giving rise to several fascinating new classes of materials for electronics and energy storage.