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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.

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What is the optimal fuel for space flight? Efficiency, cost, and environmental impact

Kapitonova et al. | Dec 28, 2023

What is the optimal fuel for space flight? Efficiency, cost, and environmental impact
Image credit: NASA

Here, the authors sought to investigate the efficiency, cost, and environmental impact of several possible propellants that are or could be used for space flight. By deriving three novel equations, they identified harm, energy, and cost scores for each fuel, suggesting that considering each factor will be essential to the ongoing growth of the space industry.

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Applying centrality analysis on a protein interaction network to predict colorectal cancer driver genes

Saha et al. | Nov 18, 2023

Applying centrality analysis on a protein interaction network to predict colorectal cancer driver genes

In this article the authors created an interaction map of proteins involved in colorectal cancer to look for driver vs. non-driver genes. That is they wanted to see if they could determine what genes are more likely to drive the development and progression in colorectal cancer and which are present in altered states but not necessarily driving disease progression.

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The effects of algaecides on Spirulina major and non-target organism Daphnia magna

Halepete et al. | Oct 09, 2023

The effects of algaecides on <i>Spirulina major</i> and non-target organism <i>Daphnia magna</i>
Image credit: The authors

Algal blooms pose a threat to ecosystems, but the methods used to combat these blooms might harm more than just the algae. Halepete, Graham, and Lowe-Schmahl demonstrate negative effects of anti-algae treatments on a cyanobacterium (Spirulina major), and the water fleas (Daphnia magna) that live alongside these cyanobacteria.

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Modeling Hartree-Fock approximations of the Schrödinger Equation for multielectron atoms from Helium to Xenon using STO-nG basis sets

Gangal et al. | Oct 05, 2023

Modeling Hartree-Fock approximations of the Schrödinger Equation for multielectron atoms from Helium to Xenon using STO-nG basis sets

The energy of an atom is extremely useful in nuclear physics and reaction mechanism pathway determination but is challenging to compute. This work aimed to synthesize regression models for Pople Gaussian expansions of Slater-type Orbitals (STO-nG) atomic energy vs. atomic number scatter plots to allow for easy approximation of atomic energies without using computational chemistry methods. The data indicated that of the regressions, sinusoidal regressions most aptly modeled the scatter plots.

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A novel approach for predicting Alzheimer’s disease using machine learning on DNA methylation in blood

Adami et al. | Sep 20, 2023

A novel approach for predicting Alzheimer’s disease using machine learning on DNA methylation in blood
Image credit: National Cancer Institute

Here, recognizing the difficulty associated with tracking the progression of dementia, the authors used machine learning models to predict between the presence of cognitive normalcy, mild cognitive impairment, and Alzheimer's Disease, based on blood DNA methylation levels, sex, and age. With four machine learning models and two dataset dimensionality reduction methods they achieved an accuracy of 53.33%.

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Analysis of biofertilization impacts on Pisum sativum

Holden et al. | May 18, 2023

Analysis of biofertilization impacts on <i>Pisum sativum</i>
Image credit: David Boozer

This study explored the various effects of three different produce-based biofertilizers on pea plant growth, using red apple, pear, strawberry, and control treatments. It was hypothesized that the application of fruit biomatter would increase the growth of pea plants, with the application of strawberry biomatter having the most significant effect due to strawberries containing a higher nutrient content compared to pears and apples. Analysis confirmed the hypothesis. The application of strawberry biomatter could prove to be an effective way to increase plant growth in commercial agriculture.

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