Results 101 to 110 of about 28,098 (250)
Embedded Morgan Fingerprints for More Efficient Molecular Property Predictions With Machine Learning
Advanced Intelligent Discovery, EarlyView.High dimensionality of Morgan fingerprints causes overfitting and slow training. Embedded Morgan Fingerprint (eMFP) compresses this encoding while keeping key structural information intact. Tested on five regression models across three databases for HOMO–LUMO gap prediction, eMFP outperforms standard fingerprints, training faster on large, high ...
Emilio Nuñez‐Andrade +4 more
wiley +1 more source
Natural C60 and large fullerenes: A matter of detection
, 2006 Fullerene was theoretically predicted and experimentally discovered, but its detection in laboratory studies is still underrepresented with respect to its theoretical abundance.
J. BORG +2 more
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Artificial Intelligence for Advanced Functional Materials: Progress and Emerging Frontiers
Advanced Intelligent Systems, EarlyView.Artificial intelligence is transforming the discovery of functional materials by linking synthesis, characterization, simulation, and design in unified workflows. Advances in machine learning, autonomous experimentation, and foundation models are accelerating innovation across energy, electronics, and biomedicine, while revealing new frontiers for ...
Cristiano Malica +38 more
wiley +1 more source
Substituted Fullerenes for Enhanced Optical Nuclear Hyperpolarization in Random Orientations
Nature CommunicationsPolarized electron spins in photoexcited triplet states enable dynamic nuclear polarization (DNP) to enhance magnetic resonance imaging (MRI) sensitivity.
Keita Sakamoto +10 more
doaj +1 more source
Toward 4-Dimensional Fullerenes
, 1998 We explore the existence of high-dimensional analogues of fullerenes F n (i.e. of simple polyhedra with only 5- and 6-gonal faces) seen as (d \Gamma 1)-dimensional simple manifolds (preferably, polytopal or at least spherical) with only 5- and 6-gonal 2-
Michel Deza, Mikhail Shtogrin
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Opinion on Fullerenes, Hydroxylated Fullerenes and hydrated forms of Hydroxylated Fullerenes (nano)
International audienceOpinion on Fullerenes, Hydroxylated Fullerenes and hydrated forms of Hydroxylated Fullerenes (nano)SCCS/1649/23 - Final OpinionU. Bernauer, L. Bodin, Q. Chaudhry, P.J. Coenraads, M. Dusinska, E. Gaffet, E. Panteri, M.
Chaudhry, Q. +10 more
core +1 more source
Thermal stability of the structure of fullerene-containing composites based on epoxy resin
Хімія, фізика та технологія поверхніThe study investigated the influence of fullerenes on the thermal decomposition of epoxy resin using thermoprogrammed desorption mass spectrometry (TPD-MS) and Raman spectroscopy.
S.V. Zhuravskyi +9 more
doaj +3 more sources
Main Group Metal Chemistry, 2019 1-(3-trifluoromethylphenyl)piperazine (TFMPP) is one of the commonly abused drugs in the illicit drug market. Its detection or identification is important to investigate. In this work, density function theory (DFT) approach was used to analyse silicon or
Özkan Ertuğrul +6 more
doaj +1 more source
A spectral view of fullerenes [PDF]
, 2004 Fullerenes, a third family of allotropes of carbon ( C), exist as large stable clusters of C atoms. The eigenvalues of the adjacency matrix A of a graph, with the same structure as a fullerene, estimate the energies of the 1r-electrons in these ...
Fowler, Patrick W., Sciriha, Irene
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Evaluation of fullerenes C
, 2021 Thin films of polystyrene-fullerene C60 and C70 nanocomposites are investigated by X-ray, neutron reflectometry and AFM. These films were prepared by spin coating from toluene solutions with fullerene content of 1, 3, and 5 wt % relative to polystyrene ...
Kosiachkin Y. +5 more
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