Results 191 to 200 of about 637,276 (316)
Angewandte Chemie, EarlyView.Eine Kern‐Schale‐Strategie wird vorgestellt, um die hohen Verluste nichtgraphitischer Hartkohlenstoffanoden zu überwinden. Aktivkohle wird durch Gasphasenabscheidung mit einer semipermeable Kohlenstoffschicht versiegelt, wodurch die SEI‐Bildung und Natriumspeicherung räumlich getrennt werden.
Paul Alexander Appel +8 more
wiley +1 more source
Angewandte Chemie International Edition, EarlyView.A core–shell strategy is presented to overcome the high first‐cycle losses of non‐graphitic hard carbon anodes. Activated carbon is sealed by gas‐phase carbon deposition to create semi‐permeable shells that spatially separate SEI formation from Na storage in a retained nanoporous core. The resulting anode delivers 400 ± 24 mAh g−1 with an ICE of 82 ± 2%
Paul Alexander Appel +8 more
wiley +1 more source
Asia-Pacific Journal of Chemical Engineering, EarlyView.ABSTRACT Coal is a natural macromolecular substance composed of complex organic molecules and a small amount of minerals. Its chemical composition and microstructure are highly complex and variable, and no unified definition exists. This inherent structural complexity underscores the theoretical significance of constructing accurate macromolecular ...
Chao Zhou +5 more
wiley +1 more source
Advanced Physics Research, EarlyView.Cd2SnO4 exhibits excellent thermoelectric properties with a high Seebeck coefficient, power factor, and figure of merit, surpassing Bi2Te3. It shows both positive and negative Seebeck coefficient values, making it suitable for diverse applications. Its high electrical conductivity and low thermal conductivity enhance efficiency, while its negative Hall
Adel Bandar Alruqi, Nicholas O. Ongwen
wiley +1 more source
Carbon‐14 Perovskite Betavoltaics Reach Record 10.79% Efficiency
Carbon Energy, EarlyView.A perovskite‐based betavoltaic cell incorporating carbon‐14 nanoparticles and formamidinium lead iodide achieves a record energy conversion efficiency of 10.79%. The device design enhances charge generation through an electron avalanche multiplication mechanism.
Hong Soo Kim +6 more
wiley +1 more source
Uncertainty Calibration in Molecular Machine Learning: Comparing Evidential and Ensemble Approaches
Chemistry – A European Journal, EarlyView.ABSTRACT Machine learning (ML) models are increasingly used in quantum chemistry, but their reliability hinges on uncertainty quantification (UQ). In this study, we compare two prominent UQ paradigms—deep evidential regression (DER) and deep ensembles—on the QM9 and WS22 datasets, with a specific emphasis on the role of post hoc calibration.
Bidhan Chandra Garain +3 more
wiley +1 more source
Diffusion Quantum Monte Carlo [PDF]
Computers in Physics, 1990 Peter J. Reynolds +2 more
openaire +1 more source
Nonlinear Active Site Dynamic Behavior Over In Situ Generated Working Zeolites
Chemie Ingenieur Technik, EarlyView.The methoxymethyl mechanism over α, β, and γ site ensembles and the dynamic site‐interconversion mechanism reduce the induction period of propylene formation. The methoxymethyl mechanism acts on site ensemble α generating surface methoxy species (SMS), which, through the dynamic site‐interconversion mechanism, lead to SMS on site ensembles β and γ that
Toyin Omojola
wiley +1 more source
When Dihedral Angles Mask Denticity in Molecular Conductance
ChemPhysChem, EarlyView.This study tests whether higher molecule–electrode denticity increases conductance in single‐molecule junctions. Using nonequilibrium Green's function technique in conjunction with density functional theory simulations and mechanically controlled break‐junction experiments on a tetradentate N‐heterohexacene, it is found that conductance depends mainly ...
Kevin Batzinger +8 more
wiley +1 more source
Quantum Monte Carlo studies of relativistic effects in light nuclei [PDF]
, 1999 J. L. Forest +2 more
openalex +1 more source