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

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

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

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

Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions

Characterization of the Photochemical Properties of 5-Benzyluracil via Time-Dependent Density Functional Theory

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How Important is Self-Consistency for the dDsC Density Dependent Dispersion Correction?

Rhodopsin Absorption from First Principles: Bypassing Common Pitfalls

In situ parameterisation of SCC-DFTB repulsive potentials by iterative Boltzmann inversion

Bridging Static and Dynamical Descriptions of Chemical Reactions: An ab Initio Study of CO2 Interacting with Water Molecules