[This corrects the article DOI: 10.1021/acsomega.2c03148.].
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http://dx.doi.org/10.1021/acsomega.3c01749 | DOI Listing |
ACS Omega
December 2024
Western Australia School of Mines, Minerals, Energy and Chemical Engineering, Curtin University, 26 Dick Perry Avenues, Kensington, 6151 WA, Australia.
The continuous use of fossil fuels has a huge impact on climate change because they release CO, which is a major greenhouse gas that causes 70-75% of global warming. Shale reserves could be used to store CO to lower greenhouse gas emissions. This could happen mostly through adsorbed gas, which can make up about 85% of all shale gas.
View Article and Find Full Text PDFSubcell Biochem
December 2024
Department of Macromolecular Structure, Centro Nacional de Biotecnología (CNB-CSIC), Madrid, Spain.
Correct host cell recognition is important in the replication cycle for any virus, including bacterial viruses. This essential step should occur before the bacteriophage commits to transferring its genomic material into the target bacterium. In this chapter, we will discuss the mechanisms and proteins bacteriophages use for receptor recognition (just before full commitment to infection) and nucleic acid injection, which occurs just after commitment.
View Article and Find Full Text PDFJ Mol Model
December 2024
Computational Materials Research Lab, Department of Physics, Indian Institute of Technology (Indian School of Mines), Dhanbad, India.
Context: Hydrogen storage in porous nanostructured compounds have recently attracted a lot of attention due to the fact that the underlying adsorption mechanism and thermodynamics provide suitable platform for room temperature adsorption and desorption of H molecules. This work reports the findings of a study on the reversible hydrogen storage capacities of Sc and Y decorated C fullerene, conducted using dispersion-corrected density functional theory (DFT) calculation. The transition metal (TM) atoms, such as Sc and Y, are identified to attach to the C-C bridge position of the C fullerene through non-covalent closed-shell interactions.
View Article and Find Full Text PDFSci Rep
December 2024
School of Mechanics and Engineering, Liaoning Technical University, Fuxin, 123000, Liaoning, China.
This paper first conducted a shale injection CO seepage experiment based on an improved single-vessel pressure pulse attenuation method. The experimental results reveal that the evolution pattern of shale permeability with respect to pore pressure can be divided into before and after phase change. The overall trend is that it first decreases and then increases, which is not a simple exponential form.
View Article and Find Full Text PDFJ Chem Theory Comput
December 2024
Materials and Process Simulation Center, California Institute of Technology, Pasadena, California 91125, United States.
Noncovalent interactions (NCI) play a central role in numerous physical, chemical, and biological phenomena. An accurate description of NCI is the key to success for any theoretical study in such areas. Although quantum mechanics (QM) methods such as dispersion-corrected density functional theory are sufficiently accurate, their applications are practical only for <300 atoms and <100 ps of simulation time.
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