382 citations · 1.6k across the 22 of their papers we have counts for
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Vibrational Fingerprints of Strained Polymers: A Spectroscopic Pathway to Mechanical State Prediction
Julian Konrad, Janina Mittelhaus, David M. Wilkins +2
The vibrational response of polymer networks under load provides a sensitive probe of molecular deformation and a route to non-destructive diagnostics. Here we show that machine-le…
Fully First-Principles Surface Spectroscopy with Machine Learning
Yair Litman, Jinggang Lan, Yuki Nagata +1
Our current understanding of the structure and dynamics of aqueous interfaces at the molecular level has grown substantially in the last few decades due to the continuous developme…
Charge gradients around dendritic voids cause nanoscale inhomogeneities in liquid water
Tereza Schonfeldova, Nathan Dupertuis, Yixing Chen +5
Water is the matrix of life and is generally considered a homogeneous, uniform, liquid. Recent experiments report that water is instead a two-state liquid. However, subsequently, t…
Hydrogen Bonding and Nuclear Quantum Effects in Clays
Pawan J. K. Kurapothula, Sam Shepherd, David M. Wilkins
Hydrogen bonds are of paramount importance in the chemistry of clays, mediating the interaction between the clay surface and water, and for some materials between separate layers.…
Efficient Quantum Vibrational Spectroscopy of Water with High-Order Path Integrals: from Bulk to Interfaces
Sam Shepherd, Jinggang Lan, David M. Wilkins +1
Vibrational spectroscopy is key for probing the interplay between the structure and dynamics of aqueous systems. In order to map different regions of experimental spectra to the mi…
Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles
Max Veit, David M. Wilkins, Yang Yang +2
The molecular dipole moment () is a central quantity in chemistry. It is essential in predicting infrared and sum-frequency generation spectra, as well as induction a…