Molecular determinants of condensate composition
Cells use membraneless compartments to organize their interiors, and recent research has
begun to uncover the molecular principles underlying their assembly. Here, we explore how …
begun to uncover the molecular principles underlying their assembly. Here, we explore how …
Multiscale computational modeling techniques in study and design of 2D materials: recent advances, challenges, and opportunities
This article provides an overview of recent advances, challenges, and opportunities in
multiscale computational modeling techniques for study and design of two-dimensional (2D) …
multiscale computational modeling techniques for study and design of two-dimensional (2D) …
From electrons to phase diagrams with machine learning potentials using pyiron based automated workflows
We present a comprehensive and user-friendly framework built upon the pyiron integrated
development environment (IDE), enabling researchers to perform the entire Machine …
development environment (IDE), enabling researchers to perform the entire Machine …
[HTML][HTML] ænet-PyTorch: a GPU-supported implementation for machine learning atomic potentials training
In this work, we present ænet-PyTorch, a PyTorch-based implementation for training artificial
neural network-based machine learning interatomic potentials. Developed as an extension …
neural network-based machine learning interatomic potentials. Developed as an extension …
FIREBALL: A tool to fit protein phase diagrams based on mean-field theories for polymer solutions
Biomolecular condensates form via phase transitions of condensate-specific
biomacromolecules. Intrinsically disordered regions featuring the appropriate sequence …
biomacromolecules. Intrinsically disordered regions featuring the appropriate sequence …
Aromatic and arginine content drives multiphasic condensation of protein-RNA mixtures
Multiphasic architectures are found ubiquitously in biomolecular condensates and are
thought to have important implications for the organization of multiple chemical reactions …
thought to have important implications for the organization of multiple chemical reactions …
[HTML][HTML] First-principles prediction of the Co–Al phase diagram including configurational, vibrational and magnetic contributions
Co-based superalloys have attracted attention to replace Ni-based superalloys in high
temperature structural applications because of their higher melting temperature and …
temperature structural applications because of their higher melting temperature and …
Co/Bi2Te3 interfacial reactions and Bi-Co-Te phase equilibria
JR Chang, S Chen, HC Yang, CH Ho - Journal of the Taiwan Institute of …, 2024 - Elsevier
Abstract Background Bi 2 Te 3 is the most frequently used thermoelectric compound, while
Co exhibits promise as a barrier layer candidate. To provide fundamental information, the Bi …
Co exhibits promise as a barrier layer candidate. To provide fundamental information, the Bi …
Deep eutectic solvents as green solvents for material preparation
The concept of sustainability has progressively evolved into a consensus for achieving long-
term development, and the significance of solvents in regard of green chemistry and …
term development, and the significance of solvents in regard of green chemistry and …
[HTML][HTML] A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals
Computing the solubility of crystals in a solvent using atomistic simulations is notoriously
challenging due to the complexities and convergence issues associated with free-energy …
challenging due to the complexities and convergence issues associated with free-energy …