Water – the molecule of life – is an intriguing substance to study. The properties of water, already unique at the macroscale, become even more perplexing when confined to nanoscale regimes. At these reduced length scales, water can exhibit anomalously low dielectric...
A new theoretical framework was developed to investigate the electronic and defect properties of ceria (CeO2) by integrating shell-model interatomic potentials, hybrid quantum mechanics/molecular mechanics (QM/MM) embedded-cluster approach, density functional theory...
Gate dielectrics breakdown (BD) is one of the most challenging areas in the field of semiconductor device reliability. Despite massive research efforts conducted for over 50 years by industry and academia, a consensus has not yet been reached on the microscopic nature...
The global annual production of methanol is ~100 million tonnes, predominately from oil-derived sources using heterogeneous catalysts. Synthesis of methanol from CO2, using sustainable hydrogen, is a promising strategy for clean methanol that has reduced carbon...
We demonstrate how the integration of machine learning (ML) and density functional theory (DFT) approaches accelerates the discovery of advanced intermetallic alloys for solid-state hydrogen storage applications. By developing data-distribution-imbalance-aware ML...
The layered lithium-ion cathode material LiNiO₂ (LNO) has attracted significant attention due to its high energy density, yet challenges related to structural stability and degradation during cycling have hindered its commercial adoption. Materials Chemistry...
