Macrocycle-1 molecules can self-assemble into glassy state networks via van der Waals force and form many triangular nanopores in networks. The nanopores can be expressed by triangular tilings, which lead to a particularly rich range of arrangements. Moreover an interesting molecular rotation phenomenon was observed in the glassy networks.
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http://dx.doi.org/10.1039/c4nr01595a | DOI Listing |
J Phys Chem A
January 2025
Laboratoire de Chimie et Physique Quantique, UMR 5626 CNRS - Université Toulouse III-Paul Sabatier, 118 Route de Narbonne, F-31062 Toulouse, France.
In this work, we reexamine the Dailey-Townes model by systematically investigating the electric field gradient (EFG) in various chlorine compounds, dihalogens, and the uranyl ion (). Through the use of relativistic molecular calculations and projection analysis, we decompose the EFG expectation value in terms of atomic reference orbitals. We show how the Dailey-Townes model can be seen as an approximation to our projection analysis.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
Department of Chemistry and Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Collaborative Innovation Center of Chemistry for Energy Materials (iChEM), Fudan University, Shanghai 200438, China.
Understanding the interactions between transition metal atoms and molecules is important for the study of various related chemical and physical processes. In this study, we have investigated collisions between iron (Fe), iridium (Ir), and platinum (Pt) and the small molecules CH, O, and CO using a crossed-beam and time-sliced ion velocity map imaging technique. Elastic collisions were observed in all cases, except for collisions of Pt with O and CO.
View Article and Find Full Text PDFPhysiol Plant
January 2025
Department of Plant Breeding, CEBAS-CSIC, Group of Fruit Biotechnology, Murcia, Spain.
Halophytes display distinctive physiological mechanisms that enable their survival and growth under extreme saline conditions. This makes them potential candidates for their use in saline agriculture. In this research, tomato (Solanum lycopersium Mill.
View Article and Find Full Text PDFLangmuir
January 2025
College of Physical Science and Technology, Yangzhou University, Yangzhou 225002, China.
Porous nanomaterials have shown great promise in many desalination applications. Zeolite nanotubes, featuring abundant but inhomogeneous nanopores on their surface, have been recently synthesized in experiments; however, their capacity for desalination is not yet understood. In this work, we use molecular dynamics simulations to investigate the capability of assembled zeolite nanotube membranes to perform in desalination applications due to their inherent multiscale porous properties.
View Article and Find Full Text PDFJ Phys Chem B
January 2025
Department of Physical Chemistry, Sciences II, University of Geneva, 30 Quai Ernest Ansermet, Geneva 1211, Switzerland.
The formation of protein condensates (droplets) via liquid-liquid phase separation (LLPS) is a commonly observed phenomenon in vitro. Changing the environmental properties with cosolutes, molecular crowders, protein partners, temperature, pressure, etc. has been shown to favor or disfavor the formation of protein droplets by fine-tuning the water-water, water-protein, and protein-protein interactions.
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