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7 results for “molecular collisions”
Deciphering Ball Milling Mechanochemistry via Molecular Simulations of Collision‐Driven and Liquid‐Assisted Reactivity
<p>The direct study of mechanical activation events in ball milling mechanochemistry is, at present, not directly accessible experimentally, which prompted us to examine it by theoretical modelling. We use molecular dynamics simulations to describe mechanical activation by fragmentation of crystal particles down to individual atoms, ions and ion pairs, and monitor subsequent product formation and agglomeration under neat and liquid-assisted conditions. We demonstrate that a small amount of the liquid additive facilitated product formation, while too much of it destabilised the product by stabilising the reactants. Our approach provides a fresh and detailed view of mechanochemistry that could allow for its theoretical optimisation including the targeted choice of a catalyst and its loading. </p>
Data from: Molecular square dancing in CO-CO collisions
<p>Knowledge of rotational energy transfer (RET) involving carbon monoxide (CO) molecules is crucial for the interpretation of astrophysical data. As of now, our nearly perfect understanding of atom-molecule scattering shows that RET usually occurs by only a simple "bump" between partners. To advance molecular dynamics to the next step in complexity, we studied molecule-molecule scattering in great detail for collision between two CO molecules. Using advanced imaging methods and quasi-classical and fully quantum theory, we found that a synchronous movement can occur during CO-CO collisions, whereby a bump is followed by a move similar to a "do-si-do" in square dancing. This resulted in little angular deflection but high RET to both partners, a very unusual combination. The associated conditions suggest that this process can occur in other molecule-molecule systems.</p>
Collision-induced dissociation of protonated uracil water clusters probed by molecular dynamics simulations
<p>This dataset contains the input and output files associated to the work of "Collision-induced dissociation of protonated uracil water clusters probed by molecular dynamics simulations"</p> <p> </p> <p> </p>
Quantum state resolved molecular dipolar collisions over four decades of energy - online data
<p>Data for submission of "Quantum state resolved molecular dipolar collisions over four decades of energy"</p> <p>Authors:</p> <p>Guoqiang Tang<sup>1</sup>, Matthieu Besemer<sup>1</sup>, Stach Kuijpers<sup>1</sup>, Gerrit C. Groenenboom<sup>1</sup>,<br> Ad van der Avoird<sup>1</sup>, Tijs Karman<sup>1</sup>**, Sebastiaan Y.T. van de Meerakker<sup>1</sup>**</p> <p><sup>1</sup>Radboud University, Institute for Molecules and Materials<br> Heijendaalseweg 135, 6525 AJ Nijmegen, the Netherlands</p> <p>**To whom correspondence should be addressed;<br> E-mail: basvdm@science.ru.nl, t.karman@science.ru.nl</p>
Data from: Molecular square dancing in CO-CO collisions
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Experimental study of the effect of molecular collision frequency and adsorption capacity on gas seepage flux in coal
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Data for manuscripts "Experimental study of the effect of molecular collision frequency and adsorption capacity on gas seepage flux in coal rocks"
<p>Data for manuscripts "Experimental study of the effect of molecular collision frequency and adsorption capacity on gas seepage flux in coal rocks"</p>
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Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.