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Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods

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Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods

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Chat with Graph Search

Nuclear quantum effects at aqueous metal interfaces captured by molecular dynamics simulations

Beyond potentials: Integrated machine learning models for materials

Toward High-level Machine Learning Potential for Water Based on Quantum Fragmentation and Neural Networks

Search for long-lasting electronic coherence using on-the-fly ab initio semiclassical dynamics

A general and efficient framework for atomistic machine learning

Electronic Structure of Water from Koopmans-Compliant Functionals

Simulating the ghost: quantum dynamics of the solvated electron

The ONETEP linear-scaling density functional theory program

Deterministic and Statistical Approaches to Quantum Chemistry

Nuclear Quantum Effects: Fast and Accurate