The experiment and theory studies of silver substituting cadmium in CdS quantum dots
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2016.10.260
Abstract: Abstract This paper reports the experiment and theory simulation results of silver substituting cadmium in CdS quantum dots (QDs). The experiment results show that the average particle size of as-prepared samples is about 6.0 nm, and… read more here.
Keywords: substituting cadmium; cadmium cds; cadmium; cds quantum ... See more keywords
Integrating Computation and Experiment to Investigate Photoelectrodes for Solar Water Splitting at the Microscopic Scale
Sign Up to like & getrecommendations! Published in 2021 at "Accounts of Chemical Research"
DOI: 10.1021/acs.accounts.1c00418
Abstract: Conspectus Photoelectrochemical water-splitting is a promising and sustainable way to store the energy of the sun in chemical bonds and use it to produce hydrogen gas, a clean fuel. The key components in photoelectrochemical cells… read more here.
Keywords: water splitting; water; composition; microscopic scale ... See more keywords
Resemblances of experiment and theory on aryl substituted luminogenic polypyrazolines
Sign Up to like & getrecommendations! Published in 2019 at "New Journal of Chemistry"
DOI: 10.1039/c9nj01221d
Abstract: Polyarylpyrazolines (PPB, PPA, PPT, PPBt) containing various aryl substituents emit light in a broad color range from orange to blue, making them suitable for optoelectronics. read more here.
Keywords: theory aryl; experiment theory; luminogenic polypyrazolines; resemblances experiment ... See more keywords
Real-time experiment-theory closed-loop interaction for autonomous materials science
Sign Up to like & getrecommendations! Published in 2024 at "Science Advances"
DOI: 10.1126/sciadv.adu7426
Abstract: Iterative cycles of theoretical prediction and experimental validation are the cornerstone of the modern scientific method. However, the proverbial “closing of the loop” in experiment-theory cycles in practice is usually ad hoc and often inherently… read more here.
Keywords: real time; time; experiment theory; autonomous materials ... See more keywords
Bridging experiment and theory: a computational exploration of UMG-SP3 dynamics
Sign Up to like & getrecommendations! Published in 2025 at "Pure and Applied Chemistry"
DOI: 10.1515/pac-2025-0489
Abstract: Abstract Understanding how dynamical behaviour and structural features influence protein function and stability is crucial. While extensive experimental data exist, studying real-time protein dynamics and enzyme catalysis remains challenging. Computational advances have been instrumental in… read more here.
Keywords: optimum temperature; bridging experiment; umg sp3; experiment theory ... See more keywords
Selectivity in Transition Metal-catalyzed Cyclizations: Insights from Experiment and Theory.
Sign Up to like & getrecommendations! Published in 2018 at "Chimia"
DOI: 10.2533/chimia.2018.614
Abstract: Transition metal-catalyzed cycloisomerization reactions offer a powerful tool for the synthesis of complex cyclic organic molecules from acyclic precursors. In addition to ring formation, these processes can result in the generation of new stereocentres at… read more here.
Keywords: experiment theory; selectivity; transition metal; metal catalyzed ... See more keywords