Zobrazeno 1 - 10
of 68
pro vyhledávání: '"Mendels, Dan"'
Advances in manufacturing and characterization of complex molecular systems have created a need for new methods for design at molecular length scales. Emerging approaches are increasingly relying on the use of Artificial Intelligence (AI), and the tr
Externí odkaz:
http://arxiv.org/abs/2207.03861
Autor:
Bjelobrk, Zoran, Rajagopalan, Ashwin Kumar, Mendels, Dan, Karmakar, Tarak, Parrinello, Michele, Mazzotti, Marco
We combine molecular dynamics simulations with experiments to estimate solubilities of organic salts in complex growth environments. We predict the solubility by simulations of the growth and dissolution of ions at the crystal surface kink sites at d
Externí odkaz:
http://arxiv.org/abs/2203.06544
Autor:
Mendels, Dan, de Pablo, Juan J.
We introduce a method for elucidating and modifying the functionality of systems dominated by rare events that relies on the automated tuning of their underlying free energy surface. The proposed approach seeks to construct collective variables (CVs)
Externí odkaz:
http://arxiv.org/abs/2108.12541
We present a molecular dynamics simulation method for the computation of the solubility of organic crystals in solution. The solubility is calculated based on the equilibrium free energy difference between the solvated solute and its crystallized sta
Externí odkaz:
http://arxiv.org/abs/2104.10792
Disentangling the mechanistic details of a chemical reaction pathway is a hard problem that often requires a considerable amount of chemical intuition and a component of luck. Experiments struggle in observing short-life metastable intermediates, whi
Externí odkaz:
http://arxiv.org/abs/1904.06276
Many processes of scientific and technological interest are characterized by time scales that render their simulation impossible if one uses present day simulation capabilities. To overcome this challenge a variety of enhanced simulation methods has
Externí odkaz:
http://arxiv.org/abs/1902.08854
Several enhanced sampling methods such as umbrella sampling or metadynamics rely on the identification of an appropriate set of collective variables. Recently two methods have been proposed to alleviate the task of determining efficient collective va
Externí odkaz:
http://arxiv.org/abs/1809.04903
We introduce an extension of a recently published method\cite{Mendels2018} to obtain low-dimensional collective variables for studying multiple states free energy processes in chemical reactions. The only information needed is a collection of simple
Externí odkaz:
http://arxiv.org/abs/1809.00504
Many processes of scientific importance are characterized by time scales that extend far beyond the reach of standard simulation techniques. To circumvent this impediment a plethora of enhanced sampling methods has been developed. One important class
Externí odkaz:
http://arxiv.org/abs/1808.07895
We introduce a method to obtain one-dimensional collective variables for studying rarely occurring transitions between two metastable states separated by a high free energy barrier. No previous information, not even approximated, on the path followed
Externí odkaz:
http://arxiv.org/abs/1803.03076