Výsledky vyhledávání - "Cooke, Peter I. C."

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Understanding solid nitrogen through machine learning simulation

Autor: Kirsz, Marcin, Pruteanu, Ciprian G., Cooke, Peter I. C., Ackland, Graeme J.

We construct a fast, transferable, general purpose, machine-learning interatomic potential suitable for large-scale simulations of $N_2$. The potential is trained only on high quality quantum chemical molecule-molecule interactions, no condensed phas

Externí odkaz: http://arxiv.org/abs/2405.05092

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Developments and Further Applications of Ephemeral Data Derived Potentials

Autor: Salzbrenner, Pascal T., Joo, Se Hun, Conway, Lewis J., Cooke, Peter I. C., Zhu, Bonan, Matraszek, Milosz P., Witt, William C., Pickard, Chris J.

Publikováno v: J. Chem. Phys. 159, 144801 (2023)

Machine-learned interatomic potentials are fast becoming an indispensable tool in computational materials science. One approach is the ephemeral data-derived potential (EDDP), which was designed to accelerate atomistic structure prediction. The EDDP

Externí odkaz: http://arxiv.org/abs/2306.06475

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Calculating the Raman Signal Beyond Perturbation Theory for a Diatomic Molecular Crystal

Autor: Cooke, Peter I. C., Magdău, Ioan B., Ackland, Graeme J.

We calculate the eigenstates of a diatomic molecule in a range of model mean-field potentials, and evaluate the evolution of their associated Raman spectra with field strength. We demonstrate that dramatic changes in the appearance of the Raman spect

Externí odkaz: http://arxiv.org/abs/2202.09604

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The raman signal of a hindered rotor

Autor: Cooke, Peter I. C., Magdǎu, Ioan B., Peña-Alvarez, Miriam, Afonina, Veronika, Dalladay-Simpson, Philip, Liu, Xiao-Di, Howie, Ross T., Gregoryanz, Eugene, Ackland, Graeme J.

We present a method for calculation of Raman modes of the quantum solid phase I solid hydrogen and deuterium. We use the mean-field assumption that the quantised excitations are localized on one molecule. This is done by explicit solution of the time

Externí odkaz: http://arxiv.org/abs/2004.04449

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Calculating the Raman signal of solid hydrogen beyond perturbation theory

Autor: Cooke, Peter I. C.

The study of the solid phases of hydrogen has become an area of intense interest in recent decades. The majority of this work has been focused on obtaining a solid metallic phase, famously predicted to exist by Wigner and Huntington in 1935. As a res

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od_______463::6a2e9708994f0260d9d7ffaa78d5b111
https://hdl.handle.net/1842/40753

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Dysregulation of Alternative Poly-adenylation as a Potential Player in Autism Spectrum Disorder

Autor: Szkop, Krzysztof J., Cooke, Peter I. C., Humphries, Joanne A., Kalna, Viktoria, Moss, David S., Schuster, Eugene F., Nobeli, Irene

Publikováno v: Frontiers in Molecular Neuroscience
Frontiers in Molecular Neuroscience, Vol 10 (2017)

We present here the hypothesis that alternative poly-adenylation (APA) is dysregulated in the brains of individuals affected by Autism Spectrum Disorder (ASD), due to disruptions in the calcium signaling networks. APA, the process of selecting differ

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid_dedup__::ca8786c94af216bda53ab2a964486e82
http://europepmc.org/articles/PMC5601403

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