Zobrazeno 1 - 10
of 2 326
pro vyhledávání: '"A, Rogal"'
The accurate prediction of phase diagrams is of central importance for both the fundamental understanding of materials as well as for technological applications in material sciences. However, the computational prediction of the relative stability bet
Externí odkaz:
http://arxiv.org/abs/2406.12378
The point cloud is a flexible representation for a wide variety of data types, and is a particularly natural fit for the 3D conformations of molecules. Extant molecule embedding/representation schemes typically focus on internal degrees of freedom, i
Externí odkaz:
http://arxiv.org/abs/2405.13791
Identifying local structural motifs and packing patterns of molecular solids is a challenging task for both simulation and experiment. We demonstrate two novel approaches to characterize local environments in different polymorphs of molecular crystal
Externí odkaz:
http://arxiv.org/abs/2404.00155
Despite the fundamental importance of solid-solid transformations in many technologies, the microscopic mechanisms remain poorly understood. Here, we explore the atomistic mechanisms at the migrating interface during solid-solid phase transformations
Externí odkaz:
http://arxiv.org/abs/2310.11863
Autor:
Magdalena Gieleciak, Anna Jarzębska, Łukasz Maj, Paweł Petrzak, Mariusz Kulczyk, Łukasz Rogal, Magdalena Bieda
Publikováno v:
Bioactive Materials, Vol 44, Iss , Pp 1-14 (2025)
Pure and low-alloy zinc holds significant potential for use in biodegradable devices, such as coronary stents. However, its thermal stability has not yet been thoroughly characterized. This study focuses on the effect of magnesium addition on the mec
Externí odkaz:
https://doaj.org/article/39b18ebb0e70472c9930041f9cd3fa68
Publikováno v:
Неотложная медицинская помощь, Vol 13, Iss 3, Pp 346-352 (2024)
Over the past decades, there has been an active introduction of minimally invasive surgical technologies in the treatment of various diseases, including gastric cancer. In Asian countries and Europe, laparoscopic gastrectomy is an alternative to open
Externí odkaz:
https://doaj.org/article/52c815a8286241ec9482357a3e9e3a3a
We develop and test new machine learning strategies for accelerating molecular crystal structure ranking and crystal property prediction using tools from geometric deep learning on molecular graphs. Leveraging developments in graph-based learning and
Externí odkaz:
http://arxiv.org/abs/2303.10140
Autor:
Rogal, Jutta, Leines, Grisell Díaz
Over recent years, molecular simulations have provided invaluable insights into the microscopic processes governing the initial stages of crystal nucleation and growth. A key aspect that has been observed in many different systems is the formation of
Externí odkaz:
http://arxiv.org/abs/2212.03996
Autor:
Laura Ellen Ashcraft, David E. Goodrich, Joachim Hero, Angela Phares, Rachel L. Bachrach, Deirdre A. Quinn, Nabeel Qureshi, Natalie C. Ernecoff, Lisa G. Lederer, Leslie Page Scheunemann, Shari S. Rogal, Matthew J. Chinman
Publikováno v:
Implementation Science, Vol 19, Iss 1, Pp 1-19 (2024)
Abstract Background Studies of implementation strategies range in rigor, design, and evaluated outcomes, presenting interpretation challenges for practitioners and researchers. This systematic review aimed to describe the body of research evidence te
Externí odkaz:
https://doaj.org/article/a54ebd548f2c4a1c8ae973dd957778e2
Publikováno v:
Кубанский научный медицинский вестник, Vol 31, Iss 3, Pp 17-29 (2024)
Background. Hepatic echinococcosis poses a great threat to human health and life. In order to minimize the risk of disability and speed up the postoperative recovery process, it is necessary to make an informed choice of the surgical treatment approa
Externí odkaz:
https://doaj.org/article/d2d6c4b9d2474441aaf860807416e32f