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Supramolecular Polymers of Amino Triazines vs. Amino Pyrimidines in Aqueous Solution: How Key Interactions Control their Thermodynamic Stability.
Chem Asian J
March 2025
Universidad Tecnológica Nacional: Universidad Tecnologica Nacional, Chemical Engioneering, French 414, H3500CHJ, Resistencia, ARGENTINA.
Supramolecular polymers (SPs) based on the stacking of hydrogen-bonded rosettes are attracting increasing attention due to their potential applications as soft materials. However, a detailed description of the interactions that give rise to these one-dimensional architectures is still scarce in the literature. In this work, we use molecular dynamics to analyze in aqueous solution the stability of two SPs based on amino triazines (AT) and amino pyrimidines (AP) modified with a hydrophilic chain of succinic acid (-saH).
View Article and Find Full Text PDFImpact of rising temperatures on scavenging chicken production in Uganda: farmer perceptions, challenges and coping strategies.
Trop Anim Health Prod
March 2025
Department of Geography, Norwegian University of Science and Technology, Trondheim, Norway.
The scavenging chicken production system is vital to rural households in Uganda for food security and poverty alleviation. However, rising temperatures due to climate change threaten the productivity of indigenous chickens. This study assessed the perceived impacts of high temperatures on chicken productivity, identified coping strategies used by farmers, and examined factors influencing the adoption of these strategies in Soroti district.
View Article and Find Full Text PDFKnowledge as a Breaking of Ergodicity.
Neural Comput
March 2025
Department of Chemistry, University of Houston, Houston, TX 77204-5003, U.S.A.
We construct a thermodynamic potential that can guide training of a generative model defined on a set of binary degrees of freedom. We argue that upon reduction in description, so as to make the generative model computationally manageable, the potential develops multiple minima. This is mirrored by the emergence of multiple minima in the free energy proper of the generative model itself.
View Article and Find Full Text PDFRelative rates of addition of carbanions to substituted nitroarenes: can quantum chemical calculations give meaningful predictions?
Phys Chem Chem Phys
March 2025
Institute of Organic Chemistry, Polish Academy of Sciences, ul. Kasprzaka 44/52, 01-224 Warsaw, Poland.
Computational description and kinetic properties based on density functional theory methods of the key step of the addition reaction between a model nucleophile and nitroaromatic ring in positions occupied by hydrogen are presented. A wide series of DFT functionals (PBE0, B3LYP, ωB97XD, M062X, PBE1PBE-D3, B3LYP-D3 and APFD) was used to track the influence of functional groups in nitroaromatic rings on reaction activation barriers. The comparison of experimentally determined relative rates of nucleophilic addition and their calculated thermodynamic counterparts at various positions in a series of -, - and -substituted nitroarenes are provided.
View Article and Find Full Text PDFPhase Separation, Capillarity, and Odd-Surface Flows in Chiral Active Matter.
Phys Rev Lett
February 2025
University of California, Berkeley, Department of Materials Science and Engineering, California 94720, USA.
Active phase separations evade canonical thermodynamic descriptions and have thus challenged our understanding of coexistence and interfacial phenomena. Considerable progress has been made towards a nonequilibrium theoretical description of these traditionally thermodynamic concepts. Spatial parity symmetry is conspicuously assumed in much of this progress, despite the ubiquity of chirality in experimentally realized systems.
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