Zobrazeno 1 - 10
of 201
pro vyhledávání: '"Graeme Day"'
Autor:
Graeme Day, Shiyue Yang
We describe the implementation of a Monte Carlo basin hopping global optimization procedure for the prediction of molecular crystal structure. The basin hopping method is combined with quasi-random structure generation in a hybrid method for crystal
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7e7c2f47f42e214cee72b049ecbaf7b1
https://doi.org/10.26434/chemrxiv.13096601
https://doi.org/10.26434/chemrxiv.13096601
Energy-structure-function (ESF) maps have emerged as a powerful tool for in silico materials design, coupling crystal structure prediction techniques with property simulations to assess the potential for new candidate materials to display desirable p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::48f1c935d86704b5f665e6602529a6e9
https://doi.org/10.26434/chemrxiv.13019960
https://doi.org/10.26434/chemrxiv.13019960
Computational methods, including crystal structure and property prediction, have the potential to accelerate the materials discovery process by enabling structure prediction and screening of possible molecular building blocks prior to their synthesis
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4ee28ee84d89d073096b534b353e0b43
https://doi.org/10.26434/chemrxiv.11763846
https://doi.org/10.26434/chemrxiv.11763846
Publikováno v:
CrystEngComm. 9:611
Autor:
Wilkins, Alex (AUTHOR)
Publikováno v:
New Scientist. 12/2/2023, Vol. 260 Issue 3467, p8-8. 1p. 1 Color Photograph.
Autor:
Yang, Shiyue1 (AUTHOR), Day, Graeme M.1 (AUTHOR) G.M.Day@soton.ac.uk
Publikováno v:
Communications Chemistry. 7/28/2022, Vol. 5 Issue 1, p1-13. 13p.
Publikováno v:
Communications Chemistry. 1/9/2023, Vol. 6 Issue 1, p1-3. 3p.
Autor:
Weatherby, Joseph A., Rumson, Adrian F., Price, Alastair J. A., Otero de la Roza, Alberto, Johnson, Erin R.
Publikováno v:
Journal of Chemical Physics; 3/21/2022, Vol. 156 Issue 11, p1-10, 10p
Publikováno v:
Chemical Science; 12/28/2023, Vol. 14 Issue 48, p13993-14002, 10p
Publikováno v:
Chemical Science; 12/21/2023, Vol. 14 Issue 47, p13591-13600, 10p