Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1002/cphc.201800994 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Natural Densitals.
J Phys Chem Lett
January 2025
Faculty of Chemistry, Department of Physical and Quantum Chemistry, Wrocław University of Science and Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland.
The concept of natural densitals (NDs) and their amplitudes is introduced. These quantities provide the spectral decomposition of the cumulant of the two-electron density that, by definition, quantifies the extent of electron correlation. Consequently, they are ideally suited for a rigorous description of electron correlation effects in Coulombic systems.
View Article and Find Full Text PDFThe 1831 CE mystery eruption identified as Zavaritskii caldera, Simushir Island (Kurils).
Proc Natl Acad Sci U S A
January 2025
Archaeology & Palaeoecology, School of Natural and Built Environment, Queen's University, Belfast BT9 3AZ, United Kingdom.
Polar ice cores and historical records evidence a large-magnitude volcanic eruption in 1831 CE. This event was estimated to have injected ~13 Tg of sulfur (S) into the stratosphere which produced various atmospheric optical phenomena and led to Northern Hemisphere climate cooling of ~1 °C. The source of this volcanic event remains enigmatic, though one hypothesis has linked it to a modest phreatomagmatic eruption of Ferdinandea in the Strait of Sicily, which may have emitted additional S through magma-crust interactions with evaporite rocks.
View Article and Find Full Text PDFPrediction of Thermodynamic Properties of C-Based Fullerenols Using Machine Learning.
J Chem Theory Comput
January 2025
Guizhou Provincial Engineering Technology Research Center for Chemical Drug R&D, School of Pharmacy, Guizhou Medical University, Guiyang, Guizhou 550025, P. R. China.
Traditional machine learning methods face significant challenges in predicting the properties of highly symmetric molecules. In this study, we developed a machine learning model based on graph neural networks (GNNs) to accurately and swiftly predict the thermodynamic and photochemical properties of fullerenols, such as C(OH) ( = 1 to 30). First, we established a global method for generating fullerenol isomers through isomer fingerprinting, which can generate all possible isomers or produce diverse structural types on demand.
View Article and Find Full Text PDFFRESH extrusion 3D printing of type-1 collagen hydrogels photocrosslinked using ruthenium.
PLoS One
January 2025
The Henry M. Jackson Foundation for the Advancement of Military Medicine, Inc., Bethesda, Maryland, United States of America.
The extrusion bioprinting of collagen material has many applications relevant to tissue engineering and regenerative medicine. Freeform Reversible Embedding of Suspended Hydrogels (FRESH) technology is capable of 3D printing collagen material with the specifications and details needed for precise tissue guidance, a crucial requirement for effective tissue repair. While FRESH has shown repeated success and reliability for extrusion printing, the mechanical properties of completed collagen prints can be improved further by post-print crosslinking methodologies.
View Article and Find Full Text PDFHigh-Pressure Polymerization of Phenol toward Degree-4 Carbon Nanothread.
Nano Lett
January 2025
Center for High Pressure Science and Technology Advanced Research, Beijing 100193, P. R. China.
Saturated sp-carbon nanothreads (CNTh) have garnered significant interest due to their predicted high Young's modulus and thermal conductivity. While the incorporation of heteroatoms into the central ring has been shown to influence the formation of CNTh and yield chemically homogeneous products, the impact of pendant groups on the polymerization process remains underexplored. In this study, we investigate the pressure-induced polymerization of phenol, revealing two phase transitions occurring below 0.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!