143 papers
This paper proposes a hybrid quantum-classical scheme utilizing quantum dominant orbital selection (QDOS) and subspace dynamical correlation (SDC) to accurately evaluate molecular energies on fault-tolerant quantum computers while avoiding the computational bottleneck of extracting full wavefunction data.
This paper demonstrates within the exact factorisation framework that non-adiabatic electron-nuclear correlations induce electronic de-orthogonalisation, dynamically generating interference in the nuclear density even when starting from a superposition of orthogonal electronic states.
The paper introduces ChemNavigator, an agentic AI system that autonomously integrates large language model reasoning with computational chemistry to discover six statistically significant, chemically grounded design rules for organic photocatalysts, outperforming previous machine learning approaches by independently deriving interpretable structure-property relationships through a hypothesis-driven scientific workflow.