Research Highlights

Spintronics by guided chemical doping and disorder

Established simple electron-count, chemical-alloy design guide to enhance half-metal behavior, accelerating discovery of new spintronic systems for use in memory and nano-electronic devices.

Tuning electron count and phase stability graphs.

Small-moment antiferromagnetic ordering

Three zero-field magnetic transitions temperatures and six ordered phases found. These magnetically ordered phases are associated with small moments (∼0.12 μB/Ni) in the saturated state and small changes in entropy.

Magnetic Field vs Temperature phase diagram of La2Ni7

Improved quantum computing algorithm to find ground states of correlated quantum models

A new variational quantum algorithm improves the preparation of quantum many-body ground states by automatically building efficient quantum circuits.

Deep learning crystal field parameters from thermodynamic observables

Discovery of deep neural net algorithm that extracts crystal field parameters in an efficient and unbiased way from thermodynamic results.

Visual of workflow from CNN input wavelet to crystal field parameter output.

Methyl-Driver Overhauser Dynamic Nuclear Polarization

A new dynamic nuclear polarization (DNP) mechanism has been discovered involving methyl rotation to mediate an Overhauser effect (OE).

Overhauser effect dynamic nuclear polarization visual

Characterizing the Solvation Characteristics of Deep Eutectic Solvents Composed of Active Pharmaceutical Ingredients

Solvation properties of active pharmaceutical ingredient-based deep eutectic solvents (API-DESs) were systematically studied. API-DESs were classified into different groups using their individual solvation interactions. Grouping of API-DESs can be used to interpret and explain their behavior in various chemical separations and material science.

Visual comparison of solvation interactions

Investigating the Solvation Interactions of Deep Eutectic Solvents Formed Using Choline Chloride and Polyalcohols

Solvation characteristics of deep eutectic solvents (DESs) comprised of choline salts as the hydrogen bond acceptor (HBA) and polyols as hydrogen bond donor (HBD) were thoroughly characterized using gas chromatography.

Characterizing the Solvation Interactions of Choline Chloride-based Deep Eutectic Solvents Employed in Separations

Solvation properties of choline chloride-based deep eutectic solvents (DESs) were thoroughly characterized using gas chromatography for the first time.

Solvent visuals and plot of hydrogen bond basicity versus dispersive-type interactions

Using a Chromatographic Pseudophase Model to Elucidate the Mechanism of Olefin Separation by Silver(I) Ions in Ionic Liquids

A three-phase chromatographic model treating silver(I) ions as a pseudophase is constructed and applied to investigate the olefin separation mechanism in silver(I) salt/ionic liquid (IL) mixtures. The partition coefficients and the values for enthalpy, entropy, and free energy of solvation of analytes are determined using the model.

Silver(I) ion-olefin interaction schematic and graph

3D Structures of Single Site Catalysts From the Ground Up

A robust method for determining the 3D structures of arbitrary silica-supported molecules is developed.

Visual 3D structures of the grafted Sc amidinate complex