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i-PI 2.0: A universal force engine for advanced molecular simulations

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i-PI 2.0: A universal force engine for advanced molecular simulations

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Charge fluctuations from molecular simulations in the constant-potential ensemble

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

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

One-minute average horizontal wind velocity data (which has been corrected for air-flow distortion) from the Antarctic Circumnavigation Expedition (ACE) 2016/2017 legs 0 to 4.

One-minute average horizontal wind velocity data (not corrected for air-flow distortion) from the Antarctic Circumnavigation Expedition (ACE) 2016/2017 legs 0 to 4.

Vase-Kite Equilibrium of Resorcin[4]arene Cavitands Investigated Using Molecular Dynamics Simulations with Ball-and-Stick Local Elevation Umbrella Sampling

Alignment of energy levels in amorphous oxides and at semiconductor-water interfaces

Atomistic-continuum coupling of random alloys

Peptide-Cation Systems: Conformational Search, Benchmark Evaluation, and Force Field Parameter Adjustment Using Regularized Linear Regression