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Interatomic potential

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Interatomic potential

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Incompleteness of Atomic Structure Representations

Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry

Effect of solute-solute interactions on strengthening of random alloys from dilute to high entropy alloys

Atomistic modeling of the solid-liquid interface of metals and alloys

On-the-fly ab initio semiclassical evaluation of third-order response functions for two-dimensional electronic spectroscopy

Theory of double-kink nucleation in dilute BCC alloys

Charge fluctuations from molecular simulations in the constant-potential ensemble

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

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Charge fluctuations from molecular simulations in the constant-potential ensemble

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

On-the-fly ab initio semiclassical evaluation of third-order response functions for two-dimensional electronic spectroscopy

Theory of double-kink nucleation in dilute BCC alloys

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry

Incompleteness of Atomic Structure Representations

Effect of solute-solute interactions on strengthening of random alloys from dilute to high entropy alloys

Atomistic modeling of the solid-liquid interface of metals and alloys

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems