Bacterial infections are a major global health concern, with an estimated 1 in 8 deaths attributed to bacterial infections in 2019 alone. When a patient with a suspected infection arrives in a clinical setting, the first step to developing a treatment strategy is to identify the causative pathogen, followed by determination of antimicrobial therapeutics that are appropriate and effective.

For a long time, explicitly correlated (F12) methods have offered a solution to the slow convergence of the one-electron basis set. Although there have been numerous studies in which F12 methods have improved the accuracy of single-point energies, most of these methods have not been extended to gradients and Hessians. One such method is the highly robust explicitly-correlated second-order Moeller-Plesset perturbation theory within the 3C(FIX) Ansatz [MP2-F12/3C(FIX)].

While transition metals have played a dominant role in the development of dithiolene chemistry, their main-group element-based counterparts have received considerably less attention. This laboratory recently reported the first structurally characterized lithium dithiolene radical, via reaction of the anionic N-heterocyclic dicarbene with elemental sulfur. This radical provides an effective synthetic platform to access the largely unexplored main group element-based dithiolene chemistry.

Imaging mass spectrometry is a powerful analytical technique for analyzing the spatial lipidome. This technology enables the visualization of molecular pathology directly in tissues by combining the specificity of mass spectrometry with the spatial fidelity of microscopic imaging. This label-free methodology has proven exceptionally useful in research areas such as cancer diagnosis, diabetes, and infectious disease.

PFAS (per- and polyfluoroalkyl substances) have been used in a variety of applications over the past 70 years, ranging from firefighting foam to nonstick cookware. The strong carbon-fluorine bond is what gives these substances their desirable chemical characteristics, but this is also the cause of their greatest drawback. They are known as “forever chemicals,” highly persistent chemicals that do not occur in nature, and many of which have been found to negatively affect human health.

Monte Carlo simulations are a broad, popular class of algorithms that solve chemical problems by changing the position of atoms in a molecule by small, random displacements over a period of time.  The kinetic Monte Carlo approach improves on its earlier counterparts by allowing all of the atoms to move dynamically and by grouping these molecular vibrations such that they are treated simultaneously until there is a change in the overall geometry of the system.  This allows for kinetic Monte Carlo simulations to last for over a second, while other

Raman Spectroscopy is a powerful technique that can probe states not visible in absorption spectroscopy. One limitation for the resolution of a stimulated Raman scattering experiment is the linewidth of the stokes pump. This proposed method uses a diamond based Fabry-Perot Cavity to generate a narrow linewidth stokes pump leading to increased resolution. Then this laser is used to perform spectroscopy in an Ion-Trap to observe sub-doppler measurements in atomic transitions.

First row transition metals are at the center of many biological catalysts due to their abundance in nature and ability to accept and donate electrons with relative ease. Determining the electronic and structural changes as a catalytic process proceeds is difficult due to challenges associated with in situ and operando studies. X-Ray spectroscopic methods are powerful tools to elucidate oxidation states, spin states, and nature of the chemical environment with element specificity.

The accurate determination of molecular vibrations and zero-point vibrational energies (ZPVEs) has been a crucial facet of quantum chemistry for decades. As system size increases, computing these molecular properties rapidly approaches computational intractability for ab initio methods such as CCSD(T).