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Physical Sciences and Mathematics Commons™

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Chemistry Publications

Chemistry

Furman University

Articles 1 - 6 of 6

Full-Text Articles in Physical Sciences and Mathematics

Computation Of Atmospheric Concentrations Of Molecular Clusters From Ab Initio Thermochemistry, Tuguldur T. Odbadrakh, Ariel G. Gale, Benjamin T. Ball, Berhane Temelso, George C. Shields Apr 2020

Computation Of Atmospheric Concentrations Of Molecular Clusters From Ab Initio Thermochemistry, Tuguldur T. Odbadrakh, Ariel G. Gale, Benjamin T. Ball, Berhane Temelso, George C. Shields

Chemistry Publications

The computational study of the formation and growth of atmospheric aerosols requires an accurate Gibbs free energy surface, which can be obtained from gas phase electronic structure and vibrational frequency calculations. These quantities are valid for those atmospheric clusters whose geometries correspond to a minimum on their potential energy surfaces. The Gibbs free energy of the minimum energy structure can be used to predict atmospheric concentrations of the cluster under a variety of conditions such as temperature and pressure. We present a computationally inexpensive procedure built on a genetic algorithm-based configurational sampling followed by a series of increasingly accurate screening …

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Water-Mediated Peptide Bond Formation In The Gas Phase: A Model Prebiotic Reaction, George C. Shields, Ariel Gale, Tuguldur T. Odbadrakh, Tyler Ball Jan 2020

Water-Mediated Peptide Bond Formation In The Gas Phase: A Model Prebiotic Reaction, George C. Shields, Ariel Gale, Tuguldur T. Odbadrakh, Tyler Ball

Chemistry Publications

The emergence of life on the prebiotic Earth must have involved the formation of polypeptides, yet the polymerization of amino acids is thermodynamically unfavorable under biologically relevant aqueous conditions because amino acids are zwitterions in solution and because of the production of a water molecule through a condensation reaction. Many mechanisms for overcoming this thermodynamic unfavorability have been proposed, but the role of gas phase water clusters has not been investigated. We present the thermodynamics of the water-mediated gas phase dimerization reaction of glycine as a model for the atmospheric polymerization of amino acids prior to the emergence of biological …

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Maintaining A High Degree Of Research Productivity At A Pui As Your Career Advances, George C. Shields, Scott E. Feller Jan 2020

Maintaining A High Degree Of Research Productivity At A Pui As Your Career Advances, George C. Shields, Scott E. Feller

Chemistry Publications

In this perspective, two experienced academic administrators who are computational chemists discuss strategies for how to maintain an active research program at a pre- dominately undergraduate institution as your career progresses. More responsibility equates to less time for research, so planning for research to remain a priority is essential. We all have the same amount of time, so figuring out how to use yours bet- ter is the key to remaining active. Professional organizations such as Council on Undergraduate Research, consortia of computational chemists such as Molecular Education and Research Consortium in computational chemistRY and Midwest Undergraduate Computational Chemistry Consortium, …

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A Proposed Mechanism To Induce Multi-Layer Polydiacetylene-Coated Filter Color Response To Bacteria , Timothy Hanks Jan 2020

A Proposed Mechanism To Induce Multi-Layer Polydiacetylene-Coated Filter Color Response To Bacteria , Timothy Hanks

Chemistry Publications

The purpose of this study was to develop a multi-layer diacetylene (PDA)-coated filter and to verify the proposed color response mechanism of PDA-coated filters to bacteria. Unlike other reports which immobilize PDA lipo- somes on solid support or create monolayer Langmuir films, multi-layer PDA-coated filters were generated by directly evaporating organic solvents. Different from incorporating functional headgroups or inserting phospho- lipids into PDA, we reported that bacterial growth can trigger the color change of PDA sensors without any mod- ification or phospholipid insertion. The mechanism that pH change from bacteria metabolites lead to color change of PDA filter was proposed …

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Particle Formation And Surface Processes On Atmospheric Aerosols: A Review Of Applied Quantum Chemical Calculations, George C. Shields, Ariel Gale, Tyler Ball, Tuguldur T. Odbadrakh, Angelini Leonardi, Heather M. Ricker, Juan G. Navea Jan 2020

Particle Formation And Surface Processes On Atmospheric Aerosols: A Review Of Applied Quantum Chemical Calculations, George C. Shields, Ariel Gale, Tyler Ball, Tuguldur T. Odbadrakh, Angelini Leonardi, Heather M. Ricker, Juan G. Navea

Chemistry Publications

Aerosols significantly influence atmospheric processes such as cloud nucleation, het- erogeneous chemistry, and heavy-metal transport in the troposphere. The chemical and physical complexity of atmospheric aerosols results in large uncertainties in their climate and health effects. In this article, we review recent advances in scientific understanding of aerosol processes achieved by the application of quantum chemical calculations. In particular, we emphasize recent work in two areas: new particle for- mation and heterogeneous processes. Details in quantum chemical methods are pro- vided, elaborating on computational models for prenucleation, secondary organic aerosol formation, and aerosol interface phenomena. Modeling of relative humidity effects, …

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Twenty Years Of Exceptional Success: The MOlecular EDucation And REsearch COnsortium In UNdergraduate Computational ChemistRy (Mercury)” , George C. Shields Jan 2020

Twenty Years Of Exceptional Success: The MOlecular EDucation And REsearch COnsortium In UNdergraduate Computational ChemistRy (Mercury)” , George C. Shields

Chemistry Publications

The molecular education and research consortium in undergraduate computational chemistry (MERCURY) consortium, established in 2000, has contributed greatly to the scientific development of faculty and undergraduates. The MERCURY faculty peer-reviewed publication rate from 2001 to 2019 of 1.7 papers/faculty/year is 3.4 times the rate of the physical science faculty at primarily undergraduate institutions. We have worked with over 1000 students on research projects since 2001, and 75% of our undergraduate research students have been under-represented in chemistry, either female or students of color. Approximately half of our alumni attend graduate school for the purpose of obtaining advanced degrees in STEM …

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