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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

Simulating Solvation and Acidity in Complex Mixtures with First-Principles Accuracy: The Case of CH3SO3H and H2O2 in Phenol

Prediction of aqueous free energies of solvation using coupled QM and MM explicit solvent simulations

Biomolecular Simulation: a Perspective from High Performance Computing

Accurate Description of Nuclear Quantum Effects with High-Order Perturbed Path Integrals (HOPPI)

Machine Learning-Guided Approach for Studying Solvation Environments

Solvent-Aware Interfaces in Continuum Solvation

Applications of Artificial Intelligence to Computational Chemistry

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

Equation of State of Fluid Methane from First Principles with Machine Learning Potentials

Advantageous nearsightedness of many-body perturbation theory contrasted with Kohn-Sham density functional theory