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Dynamics of the charge transfer to solvent process in aqueous iodide
Charge-transfer-to-solvent states in aqueous halides are ideal systems for studying the electron-transfer dynamics to the solvent involving a complex interplay between... -
Mechanism of charge transport in lithium thiophosphate
Lithium ortho-thiophosphate (Li₃PS₄) has emerged as a promising candidate for solid-state-electrolyte batteries, thanks to its highly conductive phases, cheap components, and... -
Mechanism of charge transport in lithium thiophosphate
Lithium ortho-thiophosphate (Li₃PS₄) has emerged as a promising candidate for solid-state-electrolyte batteries, thanks to its highly conductive phases, cheap components, and... -
Intrinsically disordered region of talin’s FERM domain functions as an initia...
Focal adhesions (FAs) mediate the interaction of the cytoskeleton with the extracellular matrix (ECM) in a highly dynamic fashion. talin is a central regulator, adaptor protein... -
Reduction of interlayer interaction in multilayer stacking graphene with carb...
We insert carbon nanotubes (CNT) as nanospacers to modulate the microstructure of multilayer stacking graphene. Nanospacers can increase interlayer distance and reduce... -
Conformational Investigations in Flexible Molecules using Orientational NMR C...
This dataset has no description
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Machine learning of twin/matrix interfaces from local stress field
Twinning is an important deformation mode in plastically deformed hexagonal close-packed materials. The extremely high twin growth rates at the nanoscale make atomistic... -
The optimal resolution level of a protein is an emergent property of its stru...
Molecular dynamics simulations provide a wealth of data whose in-depth analysis can be computationally demanding and, sometimes, even unnecessary. Dimensionality reduction... -
Developments and further applications of ephemeral data derived potentials
Machine-learned interatomic potentials are fast becoming an indispensable tool in computational materials science. One approach is the ephemeral data-derived potential (EDDP),... -
Do we really need machine learning interatomic potentials for modeling amorph...
In this study, we benchmarked various interatomic potentials and force fields in comparison to an ab initio dataset for bulk amorphous alumina. We investigated a comprehensive... -
Solvation Structure and UV-Visible Absorption Spectra of the Nitrate Anion at...
Nitrate is a significant contaminant in Polar snow. Its photolysis in environmental sunlight generates reactive nitrogen, which impacts the oxidative capacity of the atmosphere,... -
Data of the publication: Where Lennard-Jones Potentials Fail: Iterative Optim...
Jupyter notebook file and simulation data and results -
Data of the publication: Application of the 2PT model to understanding entrop...
Jupyter notebook files, tabulated potentials, simulation files, and density of states for the publication. -
Data of the publication: Iterative integral equation methods for structural c...
Jupyter notebook files, tabulated potentials, and simulation files for the publication. -
Data of the publication: Stability, Speed, and Constraints for Structural Coa...
Jupyter notebook files, tabulated potentials, and simulation files for the publication. -
Data of the publication: DosCalc: a parallelized tool to compute degree of fr...
Jupyter notebook file and simulation data and density of states -
Data for the publication: Iterative integral equation methods for structural ...
Jupyter notebook files, tabulated potentials, and simulation files for the publication. -
Understanding the Behavior of Fully Non-Toxic Polypyrrole-Gelatin and Polypyr...
Smart and soft electroactive polymer actuators as building blocks for soft robotics have many beneficial properties that could make them useful in future biomimetic and... -
A transferable force field for gallium nitride crystal growth from the melt u...
Atomic-scale simulations of reactive processes have been stymied by two factors: the lack of a suitable semi-empirical force field on the one hand, and the impractically large... -
A transferable force field for gallium nitride crystal growth from the melt u...
Atomic-scale simulations of reactive processes have been stymied by two factors: the lack of a suitable semi-empirical force field on the one hand, and the impractically large...