IDREAM research shows that keeping only the most important two- and three-body terms in reactive force fields can decrease computational cost by one order of magnitude, while preserving satisfactory accuracy.
A combined experimental and theoretical study identified multiple interactions that affect the performance of redox-active metal oxides for potential electrochemical separation and quantum computing applications.
PNNL researchers developed a hybrid quantum-classical approach for coupled-cluster Green’s function theory that maintains accuracy while cutting computational costs.
IDREAM researchers show that high concentrations of sodium hydroxide significantly impact the molecular and macroscale properties of sodium nitrite solutions.