David M. Wilkins

Queen's University Belfast — United Kingdom

Physics and Astronomy · Physical Sciences

20h-index3.2kcitations71works12.12yr avg
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Research Topics

Spectroscopy and Quantum Chemical Studies(38), Machine Learning in Materials Science(17), Quantum, superfluid, helium dynamics(12), Computational Drug Discovery Methods(11), Advanced Chemical Physics Studies(10)

Publications71 total

Transferability and expansion of the clayNN model
Molecular Simulation·2025Open Access
Solvent Redistribution Method To Determine Solubility and Aggregation: High Throughput, Accuracy, and Sustainability
The Journal of Physical Chemistry B·2025Open Access
Cyanopyridinium-Based Ionic Liquids and Their Mixtures for Ethylene and Ethane Separation
ACS Sustainable Chemistry & Engineering·2025Open Access
Quantum Dynamics of Water from Møller-Plesset Perturbation Theory via a Neural Network Potential
Communications in Computational Chemistry·2025Open Access
Symmetry-adapted models for the hyperpolarizability of water
Journal of Physics Condensed Matter·2025· 1 citedOpen Access
Nuclear quantum effects of metal surface-mediated C–H activation
Physical Chemistry Chemical Physics·2025Open Access
Dissecting the hydrogen bond network of water: Charge transfer and nuclear quantum effects
Science·2024· 98 citedOpen Access
Learning Electronic Polarizations in Aqueous Systems
Journal of Chemical Information and Modeling·2024· 10 citedOpen Access
Cyanopyridinium-Based Ionic Liquids and Their Mixtures for Ethylene and Ethane Separation
SSRN Electronic Journal·2024Open Access
Fully First-Principles Surface Spectroscopy with Machine Learning
The Journal of Physical Chemistry Letters·2023· 31 citedOpen Access
A fully quantum-mechanical treatment for kaolinite
The Journal of Chemical Physics·2023· 7 citedOpen Access
Fully First-Principles Surface Spectroscopy with Machine Learning
arXiv (Cornell University)·2023· 1 citedOpen Access
Is Unified Understanding of Vibrational Coupling of Water Possible? Hyper-Raman Measurement and Machine Learning Spectra
The Journal of Physical Chemistry Letters·2023· 25 cited
Competing Nuclear Quantum Effects and Hydrogen-Bond Jumps in Hydrated Kaolinite
The Journal of Physical Chemistry Letters·2023· 5 citedOpen Access
A Fully Quantum-Mechanical Treatment for Kaolinite
arXiv (Cornell University)·2023Open Access
Charge Gradients around Dendritic Voids Cause Nanoscale Inhomogeneities in Liquid Water
The Journal of Physical Chemistry Letters·2022· 12 citedOpen Access
Charge gradients around dendritic voids cause nanoscale inhomogeneities in liquid water
arXiv (Cornell University)·2022Open Access
Hydrogen-bonding and nuclear quantum effects in clays
The Journal of Chemical Physics·2022· 7 citedOpen Access
Quantum Dynamics of Water from Møller-Plesset Perturbation Theory via a Neural Network Potential
2021· 1 citedOpen Access
Quantum Dynamics of Water from Møller-Plesset Perturbation Theory via a Neural NetworkPotential
2021· 3 citedOpen Access
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Frequent Co-authors

Michele Ceriotti(21), Andrea Grisafi(12), Sylvie Roke(11), Jinggang Lan(9), Clémence Corminbœuf(6), Sam Shepherd(6), Yair Litman(5), David E. Manolopoulos(5), Alberto Fabrizio(5), Halil İ. Okur(5), Robert A. DiStasio(5), В. В. Рыбкин(5), Gabriele Tocci(4), Chungwen Liang(4), Ka Un Lao(4), Nikesh S. Dattani(4), Felix A. Pollock(4), Marcella Iannuzzi(4), Jürg Hutter(4), Venkat Kapil(3)