12 papers · ranked by Valyu relevance
Junkil Park, Aseem Partap Singh Gill, Seyed Mohamad Moosavi, JIHAN KIM
The success of diffusion models in the field of image processing has propelled the creation of software such as Dall-E, Midjourney and Stable Diffusion, which are tools used for text-to-image generations. Mapping this workflow onto materials discovery, a new diffusion model was developed for the generation of pure…
Authors not listed
Fragment-based drug design (FBDD) has become a key approach in structure-based drug discovery, allowing researchers to systematically develop molecular fragments into potent ligands. Although recent generative AI models, such as diffusion-based approaches, show great potential for designing new molecules, applying them…
Jixin Chen
Predicting the reaction kinetics, that is, how fast a reaction can happen in a solution, is essential information for many processes, such as industrial chemical manufacturing, refining, synthesis and separation of petroleum products, environmental processes in air and water, biological reactions in cells, biosensing…
Jixin Chen
Predicting the reaction kinetics, that is, how fast a reaction can happen in a solution, is essential information for many processes, such as industrial chemical manufacturing, refining, synthesis and separation of petroleum products, environmental processes in air and water, biological reactions in cells, biosensing…
Jixin Chen
Predicting the reaction kinetics, that is, how fast a reaction can happen in a solution, is essential information for many processes, such as industrial chemical manufacturing, refining, synthesis and separation of petroleum products, environmental processes in air and water, biological reactions in cells, biosensing…
Authors not listed
Predicting how often molecules collide in dilute solution remains a long-standing challenge often with several orders of magnitude difference between theoretical values and experimental values also among different experimental values. Traditional frameworks from Smoluchowski and Langmuir rely on the formation of stable…
Authors not listed
Classical molecular dynamics (MD) simulation is the most computationally efficient way to model large molecular systems atomistically for extended periods; however, due to fixed forcefield parameters, incorporating on-the-fly quantum reactions is not straightforward. Reactive Step-Based Molecular Dynamics (RSMD) is a…
Srijana Pandey, Dinesh Gautam, Jixin Chen
Many interactions between small molecules and particles occur in solutions. They are surrounded by other molecules that do not react, for example, biological processes in water, chemical reactions in gas or liquid solutions, and environmental reactions in air and water. Predicting the rate of such interactions involves…
Johanna Busch, Dietmar Paschek
In a recent paper [J. Phys. Chem.B 127, 7983-7987 (2023)] , we have shown that for molecular dynamics (MD) simulations using orthorhombic periodic boundary conditions with "magic" box length ratios of $L_z/L_x=L_z/L_y=2.7933596497$, the self-diffusion coefficients $D_x$ and $D_y$ in $x$- and $y$-direction are…
Josh Dunn, Joe Crossley-Lewis, Andrew McCluskey, Fiona Jackson + 4 more
The diffusion in ZSM-5 zeolite of methanol and of two series of promoters of the methanol to dimethyl ether reaction (linear methyl esters, benzaldehyde, 4-n-alkyl benzaldehydes) has been studied using classical molecular dynamics in the NVT ensemble. Whereas promoter diffusion coefficients decrease with increasing…
Sarthak Patnaik
We know that the diffusion is defined as the movement of molecules under a potential gradient. It is characterized by the diffusion coefficient. Diffusion coefficient determination can be done via various techniques, but in this paper, we have had a broad look at interferometry based optical methods for diffusion…
Jinggang Lan, David Wilkins, Vladimir Rybkin, Marcella Iannuzzi + 1 more
We report the static and dynamical properties of liquid water at second-order Møller-Plesset perturbation theory level (MP2) with classical and quantum dynamics simulations using a neural network potential. We examined the temperature-dependent radial distribution function, diffusion and vibrational dynamics. MP2…