Transitioning from fossil fuels to renewable sources and developing sustainable energy
materials for energy production and storage are critical factors in achieving climate …

As a flourishing member of the two-dimensional (2D) nanomaterial family, MXenes have
shown great potential in various research areas. In recent years, the continued growth of …

Carbon capture, utilization, and storage (CCUS) is a promising pathway to decarbonize
fossil-based power and industrial sectors and is a bridging technology for a sustainable …

The knowledge of mixtures' phase equilibria is crucial in nature and technical chemistry.
Phase equilibria calculations of mixtures require activity coefficients. However, experimental …

Quantum computing has been attracting public attention recently. This interest is driven by
the advancements in hardware, software, and algorithms required for its successful usage …

This review article explores how emerging generative artificial intelligence (GenAI) models,
such as large language models (LLMs), can enhance solution methodologies within process …

The discovery of superior molecular solutions through computational methods is critical for
innovative technologies and their role in addressing pressing resources, health, and …

Predicting stable 3D molecular conformations from 2D molecular graphs is a challenging
and resource-intensive task, yet it is critical for various applications, particularly drug design …

In order to achieve net-zero emissions until 2050, it is of utmost importance to improve the
energy efficiency and thereby reduce the greenhouse gas emissions in the chemical …

This work introduced a scalable and integrated machine learning (ML) framework to
facilitate important steps of building quantitative structure–property relationship (QSPR) …