Perspective: Non-conventional Force Fields for Applications in Spectroscopy and Chemical Reaction Dynamics

Abstract

Extensions and improvements of empirical force fields are discussed in view of applications to computational vibrational spectroscopy and reactive molecular dynamics simulations. Particular focus is on quantitative studies which make contact with experiments and provide complementary information for a molecular-level understanding of processes in the gas phase and in solution. Methods range from including multipolar charge distributions to reproducing kernel Hilbert space approaches and machine learned energy functions based on neural networks.

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• Predicting Properties of Periodic Systems from Cluster Data: A Case Study of Liquid Water
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• The MD17 Datasets from the Perspective of Datasets for Gas-Phase "Small" Molecule Potentials
• Double Proton Transfer in Hydrated Formic Acid Dimer: Interplay of Spatial Symmetry and Solvent-Generated Force on Reactivity
• Site-Selective Dynamics of Azidolysozyme
• Force Fields for Deep Eutectic Mixtures: Application to Structure and 2D-Infrared Spectroscopy
• MOLPIPx: an end-to-end differentiable package for permutationally invariant polynomials in Python and Rust
• Quantitative Molecular Simulations