Publications by David Mark Wilkins

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The molecular dipole polarizability describes the tendency of a molecule to change its dipole moment in response to an applied electric field. This quantity governs key intra- and intermolecular interactions, such as induction and dispersion; plays a vital ...

The molecular dipole moment (mu) is a central quantity in chemistry. It is essential in predicting infrared and sum-frequency generation spectra as well as induction and long-range electrostatic interactions. Furthermore, it can be extracted directly-via t ...

The interface between water and folded proteins is very complex. Proteins have "patchy" solvent-accessible areas composed of domains of varying hydrophobicity. The textbook understanding is that these domains contribute additively to interfacial properties ...

We provide an introduction to Gaussian process regression (GPR) machinelearning methods in computational materials science and chemistry. The focus of the present review is on the regression of atomistic properties: in particular, on the construction of in ...

Second-harmonic scattering (SHS) experiments provide a unique approach to probe noncentrosymmetric environments in aqueous media, from bulk solutions to interfaces, living cells, and tissue. A central assumption made in analyzing SHS experiments is that ea ...

econd-harmonic scattering experiments of water and other bulk molecular liquids have long been assumed to be insensitive to interactions between the molecules. The measured intensity is generally thought to arise from incoherent scattering due to individua ...

The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered, symmetry-adapted framework t ...

Progress in the atomic-scale modeling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomic forces that work by either solving the electronic structure problem explici ...

The molecular structure of water is dynamic, with intermolecular hydrogen (H) bond interactions being modified by both electronic charge transfer and nuclear quantum effects (NQEs). Electronic charge transfer and NQEs potentially change under acidic or bas ...

The properties of molecules and materials containing light nuclei are affected by their quantum mechanical nature. Accurate modeling of these quantum nuclear effects requires computationally demanding path integral techniques. Considerable success has been ...

While density functional theory (DFT) is often an accurate and efficient methodology for evaluating molecular properties such as energies and multipole moments, this approach often yields larger errors for response properties such as the dipole polarizabil ...

Long-range ion induced water-water correlations were recently observed in femtosecond elastic second harmonic scattering experiments of electrolyte solutions. To further the qualitative understanding of these correlations, we derive an analytical expressio ...

Electrolytes interact with water in many ways: changing dipole orientation, inducing charge transfer, and distorting the hydrogen-bond network in the bulk and at interfaces. Numerous experiments and computations have detected short-range perturbations that ...

We combine classical and ring polymer molecular dynamics simulations with the molecular jump model to provide a molecular description of the nuclear quantum effects (NQEs) on water reorientation and hydrogen-bond dynamics in liquid H2O and D2O. We show tha ...

David Mark Wilkins

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Accurate molecular polarizabilities with coupled cluster theory and machine learning

Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

Determination and evaluation of the nonadditivity in wetting of molecularly heterogeneous surfaces

Gaussian Process Regression for Materials and Molecules

Solvent fluctuations and nuclear quantum effects modulate the molecular hyperpolarizability of water

Second-Harmonic Scattering as a Probe of Structural Correlations in Liquids

Transferable Machine-Learning Model of the Electron Density

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

Dissecting the hydrogen bond network of water: Charge transfer and nuclear quantum effects

Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostats

Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases

Comment on "Water- water correlations in electrolyte solutions probed by hyper-Rayleigh scattering" [J. Chem. Phys. 147, 214505 (2017)]

Communication: Mean-field theory of water-water correlations in electrolyte solutions

Electrolytes induce long-range orientational order and free energy changes in the H-bond network of bulk water

Nuclear Quantum Effects in Water Reorientation and Hydrogen-Bond Dynamics

Jones-Ray effect reinterpreted: Surface tension minima of low ionic strength electrolyte solutions are caused by electric field induced water-water correlations

Learning (from/about) the ground-state electron density