Harley McAlexander

Arsenic is an environmentally prevalent health hazard due to its toxicity combined with its natural abundance and its use in industrial agriculture (i.e. pesticides). It has been shown to play a role in cardiovascular disease, neurotoxicity, and various forms of cancer…

Parathion was once a commonly used pesticide before it was banned due to toxicity. While Parathion is quite toxic, it metabolizes in the human body to create the much more dangerous chemical of paraoxon…

Malathion is a commercially available insecticide which functions as a cholinesterase inhibitor…

Due to their pervasiveness and persistence in the environment, per- and polyfluoroalkyl substances (PFAS) are gaining interest as an environmental and biological concern…

The arsenic (III)-containing sodium arsenite is considered a member of a class of materials known as toxic industrial chemicals (TICs) or toxic industrial materials (TIMs)…

Per- and polyfluoroalkyl substances (PFAS) are an emerging contaminant of concern due to their widespread exposure to the environment. Furthermore, the carbon-fluorine bonds in these chemicals make them especially persistent over time, i.e., forever chemicals…

Recently, our group presented a new way to represent orbital confinement for the calculation of Slater-Koster tables for use in density functional tight binding (DFTB) models (Jenness _et al., J. Chem. Theory Comp._ 16, 6894 (2020))…

Malathion is a commercially available insecticide which functions as a cholinesterase inhibitor…

Historically, parathion experienced extensive application as a pesticide until it was eventually banned due to its toxicity. Indeed, while parathion itself it toxic, it metabolizes to a far more toxic compound, paraoxon, in the human body…

Machine learning (ML) techniques have demonstrated their ability to both interpolate and extrapolate useful information from datasets of known values. Unsurprisingly, this strength has led to an increasing trend in employing ML techniques for accelerating chemical discoveries…

Recently, our group derived an orbital confinement _ansatz_ for the calculation of Slater-Koster tables for density functional tight binding (DFTB) models (Jenness _et al., J. Chem. Theory Comp._ 16, 6894 (2020))…

Per- and polyfluoroalkyl substances (PFAS) have emerged as an environmental contaminant of concern. These compounds feature high stability in the environment, allowing them to persist for long periods of time and to propagate to areas for from the contamination site…

Per- and polyfluoroalkyl substances (PFAS) have found use in numerous applications, include common household items. Due to their widespread use, PFAS have become an environmental contaminant with unique challenges…

Arsenic-containing compounds have long been known for their toxicity and risks to human health. However, arsenic is a naturally abundant element used in industrial agriculture worldwide. Sodium arsenite is one such compound that has been used as an herbicide, insecticide, and rodenticide…

Slater-Koster tables for density functional tight-binding (DFTB) are pre-computed molecular integrals constructed from atomic densities. In computing these atomic densities, a confinement potential is applied in order to mimic the atoms-in-molecule atomic densities…

Modern science and technology offer several different approaches for predicting properties of chemicals. Some methods are rooted in quantum chemistry, which can attain high accuracy but often at relatively high computational cost…

Computational chemistry has experienced an explosion of usage and development in the past few decades. As computational power continues to grow, so does our set of tools to tackle systems that are becoming progressively more complicated…

Several thousand poly- and perfluoroalkyl substances (PFASs) have been developed and implemented for a wide variety of applications. Furthermore, the Organisation for Economic Co-operation and Development (OECD) recently put forth an expansive definition of PFAS…

TICs/TIMs can introduce significant hazards when introduced to the environment and/or population in the event of industrial catastrophes, transport spillage, etc…

Parathion was once a commonly used pesticide that acts as an acetylcholinesterase inhibitor making it toxic to humans. Further, it can metabolize to paraoxon, a molecule that is even more toxic. It is very stable, immobile in soil, and can be washed into waterways…

Computational chemistry has experienced an explosion of usage and development in the past few decades. As computational power continues to grow, so does our set of tools to tackle systems that are becoming progressively more complicated…

: [COMP] Division of Computers in Chemistry

Several thousand poly- and perfluoroalkyl substances (PFASs) have been developed and implemented for a wide variety of applications. Furthermore, the Organisation for Economic Co-operation and Development (OECD) recently put forth an expansive definition of PFAS…

: [ENVR] Division of Environmental Chemistry

TICs/TIMs can introduce significant hazards when introduced to the environment and/or population in the event of industrial catastrophes, transport spillage, etc…

: [ENVR] Division of Environmental Chemistry

Parathion was once a commonly used pesticide that acts as an acetylcholinesterase inhibitor making it toxic to humans. Further, it can metabolize to paraoxon, a molecule that is even more toxic. It is very stable, immobile in soil, and can be washed into waterways…

: [ENVR] Division of Environmental Chemistry

Computational chemistry has experienced an explosion of usage and development in the past few decades. As computational power continues to grow, so does our set of tools to tackle systems that are becoming progressively more complicated…

: [COMP] Division of Computers in Chemistry

Several thousand poly- and perfluoroalkyl substances (PFASs) have been developed and implemented for a wide variety of applications. Furthermore, the Organisation for Economic Co-operation and Development (OECD) recently put forth an expansive definition of PFAS…

: [ENVR] Division of Environmental Chemistry

TICs/TIMs can introduce significant hazards when introduced to the environment and/or population in the event of industrial catastrophes, transport spillage, etc…

: [ENVR] Division of Environmental Chemistry

Parathion was once a commonly used pesticide that acts as an acetylcholinesterase inhibitor making it toxic to humans. Further, it can metabolize to paraoxon, a molecule that is even more toxic. It is very stable, immobile in soil, and can be washed into waterways…

: [ENVR] Division of Environmental Chemistry

Computational chemistry has experienced an explosion of usage and development in the past few decades. As computational power continues to grow, so does our set of tools to tackle systems that are becoming progressively more complicated…

Several thousand poly- and perfluoroalkyl substances (PFASs) have been developed and implemented for a wide variety of applications. Furthermore, the Organisation for Economic Co-operation and Development (OECD) recently put forth an expansive definition of PFAS…

TICs/TIMs can introduce significant hazards when introduced to the environment and/or population in the event of industrial catastrophes, transport spillage, etc…

Parathion was once a commonly used pesticide that acts as an acetylcholinesterase inhibitor making it toxic to humans. Further, it can metabolize to paraoxon, a molecule that is even more toxic. It is very stable, immobile in soil, and can be washed into waterways…

In our modern society, we enjoy benefits from advanced technology, materials, and substances. However, many of these products may contain or relay on toxic industrial chemicals materials (TIC/Ms) during development or production…

Poly- and perfluoroalkyl substances PFASs are broad category of compound, which include a high number of carbon-fluorine bonds. According to the Organisation for Economic Co-operation and Development, a PFAS may be, generally, any molecule with a -CF2- or -CF3 moiety present…

Supramolecular architectures have been increasingly employed for various applications, such as drug delivery and molecular machines. The versatility of these scaffolds lends them to various functionalizations within the same scaffold, enabling multi-position-functionalization with ease and accuracy…

Computational chemistry offers atomistic insight into chemical processes. The typical tools of the trade include quantum mechanics and molecular mechanics…

Chemical fingerprints encode key aspects of molecular structure and connectivity into a multidimensional vector. These representations are typically bit vectors, and this form is readily suitable for machine learning models and simple distance metrics…

Computational methods have been widely used to predict various properties of molecules, but achieving high accuracy often comes at a high cost. Less expensive methods are more attainable, but their accuracy is typically lower…

A multitude of quantitative structure activity relationship (QSAR) models to define likely molecular behavior have been developed, with the methods being as diverse as they are numerous…

Chemical processes can often be elucidated at the atomistic level via computational chemistry methods. These methods typically revolve around quantum and molecular mechanics descriptions…

With the large, and ever increasing, number of poly- and perfluorinated compounds present in the environment, the task of predicting their movement, accumulation, and reactivity for the purposes of capture and/or remediation becomes an ever more daunting task…

Poly- and perfluoroalkyl substances (PFAS) represent a long-term contamination and health hazard challenge. These substances have highly advantageous properties that have led to them being used in a myriad of industries, materials, and products…

Per- and polyfluoroalkyl substances (PFAS) have become a notorious environment contaminant on both the local and global scale…

In this effort, we focus on predicting properties of per- and polyfluoroalkyl (PFAS) substances in aqueous conditions…

In the search for next-generation solar cell semiconductors, one needs to know not only the properties of the pristine semiconductor crystal, but also the nature of its intrinsic defects…

Per- and Poly-FluoroAlkyl Substances (PFAS) are chemicals of environmental concern due to their pervasiveness, propensity for bioaccumulation, and adverse health effects…