249 citations · 359 across the 9 of their papers we have counts for
9 papers
Water under hydrophobic confinement: entropy and diffusion
Lorenzo Agosta, Kersti Hermansson, Mikhail Dzugutov
The properties of liquid water are known to change drastically in confined geometries. A most interesting and intriguing phenomenon is that the diffusion of water is found to be st…
Calculated state-of-the art results for solvation and ionization energies of thousands of organic molecules relevant to battery design
Jan Weinreich, Konstantin Karandashev, Daniel Jose Arismendi Arrieta +2
We present high-quality reference data for two fundamentally important groups of molecular properties related to a compound's utility as a lithium battery electrolyte. The first pr…
A foundation model for atomistic materials chemistry
Ilyes Batatia, Philipp Benner, Yuan Chiang +85
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much…
The entropic origin of the enhancement of liquid diffusion at the confining wall
Lorenzo Agosta, Mikhail Dzugutov, Wim Briels +1
We report a molecular dynamics simulation investigating the dynamics of a simple liquid in the proximity to a non-interacting smooth confining wall. A strong enhancement of the liq…
Reducing Training Data Needs with Minimal Multilevel Machine Learning (M3L)
Stefan Heinen, Danish Khan, Guido Falk von Rudorff +7
For many machine learning applications in science, data acquisition, not training, is the bottleneck even when avoiding experiments and relying on computation and simulation. Corre…
Evolutionary Monte Carlo of QM properties in chemical space: Electrolyte design
Konstantin Karandashev, Jan Weinreich, Stefan Heinen +4
Optimizing a target function over the space of organic molecules is an important problem appearing in many fields of applied science, but also a very difficult one due to the vast…
Data Management Plans: the Importance of Data Management in the BIG-MAP Project
Ivano E. Castelli, Daniel J. Arismendi-Arrieta, Arghya Bhowmik +27
Open access to research data is increasingly important for accelerating research. Grant authorities therefore request detailed plans for how data is managed in the projects they fi…
Temperature effects on the ionic conductivity in concentrated alkaline electrolyte solutions
Yunqi Shao, Matti Hellström, Are Yllö +4
Alkaline electrolyte solutions are important components in rechargeable batteries and alkaline fuel cells. As the ionic conductivity is thought to be a limiting factor in the perfo…
Comment on "First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2" [arXiv:1106.2820]
Keith Refson, Barbara Montanari, Pavlin D. Mitev +2
In a recent article, Grünebohm et al. [Phys. Rev. B 84 132105 (2011), arXiv:1106.2820] report that they fail to reproduce the A2u ferroelectric instability of TiO2 in the rutile st…