Zobrazeno 1 - 10
of 72
pro vyhledávání: '"Bonati, Luigi"'
Rare event sampling is a central problem in modern computational chemistry research. Among the existing methods, transition path sampling (TPS) can generate unbiased representations of reaction processes. However, its efficiency depends on the abilit
Externí odkaz:
http://arxiv.org/abs/2404.02597
Several enhanced sampling techniques rely on the definition of collective variables to effectively explore free energy landscapes. Existing variables that describe the progression along a reactive pathway offer an elegant solution but face a number o
Externí odkaz:
http://arxiv.org/abs/2402.01508
Interatomic potentials learned using machine learning methods have been successfully applied to atomistic simulations. However, accurate models require large training datasets, while generating reference calculations is computationally demanding. To
Externí odkaz:
http://arxiv.org/abs/2306.01589
Identifying a reduced set of collective variables is critical for understanding atomistic simulations and accelerating them through enhanced sampling techniques. Recently, several methods have been proposed to learn these variables directly from atom
Externí odkaz:
http://arxiv.org/abs/2305.19980
Publikováno v:
npj Comput Mater 10, 33 (2024)
The phase change compound Ge$_2$Sb$_2$Te$_5$ (GST225) is exploited in advanced non-volatile electronic memories and in neuromorphic devices which both rely on a fast and reversible transition between the crystalline and amorphous phases induced by Jo
Externí odkaz:
http://arxiv.org/abs/2304.03109
Present-day atomistic simulations generate long trajectories of ever more complex systems. Analyzing these data, discovering metastable states, and uncovering their nature is becoming increasingly challenging. In this paper, we first use the variatio
Externí odkaz:
http://arxiv.org/abs/2204.07391
The development of enhanced sampling methods has greatly extended the scope of atomistic simulations, allowing long-time phenomena to be studied with accessible computational resources. Many such methods rely on the identification of an appropriate s
Externí odkaz:
http://arxiv.org/abs/2107.03943
Autor:
Bonati, Luigi
A popular way to accelerate the sampling of rare events in molecular dynamics simulations is to introduce a potential that increases the fluctuations of selected collective variables. For this strategy to be successful, it is critical to choose appro
Externí odkaz:
http://arxiv.org/abs/2101.07085
The study of chemical reactions in aqueous media is very important for its implications in several fields of science, from biology to industrial processes. Modelling these reactions is however difficult when water directly participates in the reactio
Externí odkaz:
http://arxiv.org/abs/2011.11455
Publikováno v:
Nature Communications 12, 93 (2021)
One of the main applications of atomistic computer simulations is the calculation of ligand binding energies. The accuracy of these calculations depends on the force field quality and on the thoroughness of configuration sampling. Sampling is an obst
Externí odkaz:
http://arxiv.org/abs/2006.13274