Browse Articles

Impact of carbon number and atom number on cc-pVTZ Hartree-Fock Energy and program runtime of alkanes

Pan et al. | Mar 06, 2024

Impact of carbon number and atom number on cc-pVTZ Hartree-Fock Energy and program runtime of alkanes
Image credit: The authors

It's time-consuming to complete the calculations that are used to study nuclear reactions and energy. To uncover which computational chemistry tools are useful for this challenge, Pan, Vaiyakarnam, Li, and McMahan investigated whether the Python-based Simulations of Chemistry Framework’s Hartree-Fock (PySCF) method is an efficient and accurate way to assess alkane molecules.

Read More...

Determining degree of dissociation through conductivity

Dunn et al. | Jan 26, 2024

Determining degree of dissociation through conductivity

The authors looked at how molarity impacts the degree to which ionic compounds dissociate in solution. They found that lower molarities led to decreased conductivity of solutions in a manner that did not follow the theoretical predictions.

Read More...

Quantitative NMR spectroscopy reveals solvent effects in the photochemical degradation of thymoquinone

Mandava et al. | Dec 16, 2023

Quantitative NMR spectroscopy reveals solvent effects in the photochemical degradation of thymoquinone

Thymoquinone is a compound of great therapeutic potential and scientific interest. However, its clinical administration and synthetic modifications are greatly limited by its instability in the presence of light. This study employed quantitative 1H nuclear magnetic resonance (NMR) spectroscopy to identify the effect of solvation on the degradation of thymoquinone under ultraviolet light (UV). It found that the rate of degradation is highly solvent dependent occurs maximally in chloroform.

Read More...

Developing novel plant waste-based hydrogels for skin regeneration and infection detection in diabetic wounds

Mathew et al. | Aug 10, 2023

Developing novel plant waste-based hydrogels for skin regeneration and infection detection in diabetic wounds

The purpose of this investigation is to develop a hydrogel to aid skin regeneration by creating an extracellular matrix for fibroblast growth with antibacterial and infection-detection properties. Authors developed two natural hydrogels based on pectin and potato peels and characterized the gels for fibroblast compatibility through rheology, scanning electron microscopy, swelling, degradation, and cell cytotoxicity assays. Overall, this experiment fabricated various hydrogels capable of acting as skin substitutes and counteracting infections to facilitate wound healing. Following further testing and validation, these hydrogels could help alleviate the 13-billion-dollar financial burden of foot ulcer treatment.

Read More...

Quantitative definition of chemical synthetic pathway complexity of organic compounds

Baranwal et al. | Jun 19, 2023

Quantitative definition of chemical synthetic pathway complexity of organic compounds

Irrespective of the final application of a molecule, synthetic accessibility is the rate-determining step in discovering and developing novel entities. However, synthetic complexity is challenging to quantify as a single metric, since it is a composite of several measurable metrics, some of which include cost, safety, and availability. Moreover, defining a single synthetic accessibility metric for both natural products and non-natural products poses yet another challenge given the structural distinctions between these two classes of compounds. Here, we propose a model for synthetic accessibility of all chemical compounds, inspired by the Central Limit Theorem, and devise a novel synthetic accessibility metric assessing the overall feasibility of making chemical compounds that has been fitted to a Gaussian distribution.

Read More...

Search Articles

Search articles by title, author name, or tags

Clear all filters

Popular Tags

Browse by school level