Josh Newby

The γ-butyrolactone (GBL):water complex was analyzed through computational study. In this work, Gaussian16 was used to find the minimum energy geometries and vibrational structure of the complex…

The minimum energy configurations of the furan: carbon monoxide complex have been determined by computational chemistry. In this work, many (> 20) initial configurations were sampled to find all possible minima of the potential energy surface…

The molecule γ-valerolactone (GVL) and its interactions with water were analyzed using the computational chemistry program Gaussian16. This program was used to find stable complexes with GVL and water…

The solvation of a molecule begins with a single water molecule interacting with the solute. In this work, we present an analysis of the first step of solvating a set of simple heterocycles (furan, thiophene, and selenophene)…

: [CHED] Division of Chemical Education

: [CHED] Division of Chemical Education

: [CHED] Division of Chemical Education

The γ-butyrolactone (GBL):water complex was computed and analyzed with computational chemistry to determine how this complex would form in nature. This analysis consisted of complex energies, geometry optimizations, and vibrational frequencies calculated with Gaussian16…

Oxazole (C3H3NO) is a 5-membered heterocyclic ring that is the basis of many drugs and biologically important molecules. Understanding how this molecule interacts with water is critical because these types of interactions are ultimately what allow its myriad of uses…

The weakly-bound complexes of γ-valerolactone (GVL) with water were analyzed using computational chemistry and spectroscopy. Gaussian16 was used to find stable complexes with GVL and water. In this study, the minimum energy geometries and vibrational frequencies of the complex were determined…

Art conservation exists in the frequently overlooked conjunction of art and science. To preserve and restore a work, one must understand how it was made. Unfortunately, sometimes the details of a work's creation are lost to time…

Intermolecular forces are the foundation of a great deal of chemistry including drug interactions, protein folding, and aerosol formation, therefore understanding these forces and their consequences is of great importance…

Weakly-bound complexes are molecules that are bound to other molecules by only intermolecular forces. Studying these interactions helps the scientific community better understand how larger systems (e.g., proteins and enzymes) are structured and how they function…

Solvation of a species starts with the addition of a single water molecule to a solute. Understanding how and why this first water binds is a natural starting point for studying the overall process. In this study, we explore the binding of a single water molecule to simple, gamma-lactones…

Understanding how molecules interact using noncovalent interactions is useful in understanding how small-scale features affect chemistry on a larger scale. Heterocyclic ring molecules can be useful test platforms for unraveling the interaction preferences of molecules through noncovalent networks…

Oxazole (C3H3NO) is a 5-membered heterocyclic ring that is the basis of many drugs and biologically important molecules. Given its importance in aqueous environments, a fundamental understanding of the noncovalent interaction preference of this heterocycle is needed…