Zobrazeno 1 - 10
of 183
pro vyhledávání: '"Rogal, Jutta"'
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
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
Path sampling approaches have become invaluable tools to explore the mechanisms and dynamics of so-called rare events that are characterized by transitions between metastable states separated by sizeable free energy barriers. Their practical applicat
Externí odkaz:
http://arxiv.org/abs/2203.11362
Gaining fundamental understanding of crystal nucleation processes in metal alloys is crucial for the development and design of high-performance materials with targeted properties. Yet, crystallization is a complex non-equilibrium process and, despite
Externí odkaz:
http://arxiv.org/abs/2112.06349
Atomistic theory holds the promise for the ab initio development of superalloys based on the fundamental principles of quantum mechanics. The last years showed a rapid progress in the field. Results from atomistic modeling enter larger-scale simulati
Externí odkaz:
http://arxiv.org/abs/2111.03572
The effect of spin fluctuations on the $\alpha$ (bcc) - $\gamma$ (fcc) - $\delta$ (bcc) structural phase transitions in iron is investigated with a tight-binding (TB) model. The orthogonal $d$-valent TB model is combined with thermodynamic integratio
Externí odkaz:
http://arxiv.org/abs/2110.15003