David M Wilkins
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Symmetry-adapted machine learning for tensorial properties of atomistic systems
A Grisafi, DM Wilkins, G Csányi, M Ceriotti
Physical review letters 120 (3), 036002, 2018
Electrolytes induce long-range orientational order and free energy changes in the H-bond network of bulk water
Y Chen, HI Okur, N Gomopoulos, C Macias-Romero, PS Cremer, ...
Science advances 2 (4), e1501891, 2016
Transferable machine-learning model of the electron density
A Grisafi, A Fabrizio, B Meyer, DM Wilkins, C Corminboeuf, M Ceriotti
ACS central science 5 (1), 57-64, 2018
i-PI 2.0: A universal force engine for advanced molecular simulations
V Kapil, M Rossi, O Marsalek, R Petraglia, Y Litman, T Spura, B Cheng, ...
Computer Physics Communications 236, 214-223, 2019
Why quantum coherence is not important in the Fenna–Matthews–Olsen complex
DM Wilkins, NS Dattani
Journal of chemical theory and computation 11 (7), 3411-3419, 2015
A surface-specific isotope effect in mixtures of light and heavy water
J Liu, RS Andino, CM Miller, X Chen, DM Wilkins, M Ceriotti, ...
The Journal of Physical Chemistry C 117 (6), 2944-2951, 2013
Accurate molecular polarizabilities with coupled cluster theory and machine learning
DM Wilkins, A Grisafi, Y Yang, KU Lao, RA DiStasio, M Ceriotti
Proceedings of the National Academy of Sciences 116 (9), 3401-3406, 2019
Nuclear quantum effects in water exchange around lithium and fluoride ions
DM Wilkins, DE Manolopoulos, LX Dang
The Journal of chemical physics 142 (6), 064509, 2015
Nuclear quantum effects in water reorientation and hydrogen-bond dynamics
DM Wilkins, DE Manolopoulos, S Pipolo, D Laage, JT Hynes
The journal of physical chemistry letters 8 (12), 2602-2607, 2017
The Jones-Ray effect reinterpreted: Surface tension minima of low ionic strength electrolyte solutions are caused by electric field induced water-water correlations
HI Okur, Y Chen, DM Wilkins, S Roke
Chemical Physics Letters 684, 433-442, 2017
Analytic influence functionals for numerical Feynman integrals in most open quantum systems
NS Dattani, FA Pollock, DM Wilkins
Quantum Physics Letters 1 (1), 35-45, 2012
Solvent fluctuations and nuclear quantum effects modulate the molecular hyperpolarizability of water
C Liang, G Tocci, DM Wilkins, A Grisafi, S Roke, M Ceriotti
Physical Review B 96 (4), 041407(R), 2017
The molecular mechanism of nanodroplet stability
E Zdrali, Y Chen, HI Okur, DM Wilkins, S Roke
ACS nano 11 (12), 12111-12120, 2017
Communication: Mean-field theory of water-water correlations in electrolyte solutions
DM Wilkins, DE Manolopoulos, S Roke, M Ceriotti
The Journal of Chemical Physics 146 (18), 181103, 2017
Second-harmonic scattering as a probe of structural correlations in liquids
G Tocci, C Liang, DM Wilkins, S Roke, M Ceriotti
The journal of physical chemistry letters 7 (21), 4311-4316, 2016
Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles
M Veit, DM Wilkins, Y Yang, RA DiStasio Jr, M Ceriotti
The Journal of Chemical Physics 153 (2), 024113, 2020
Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostats
V Kapil, DM Wilkins, J Lan, M Ceriotti
The Journal of chemical physics 152 (12), 124104, 2020
Atomic-scale representation and statistical learning of tensorial properties
A Grisafi, DM Wilkins, MJ Willatt, M Ceriotti
Machine Learning in Chemistry: Data-Driven Algorithms, Learning Systems, and …, 2019
Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases
Y Yang, KU Lao, DM Wilkins, A Grisafi, M Ceriotti, RA DiStasio
Scientific data 6 (1), 1-10, 2019
Determination and evaluation of the nonadditivity in wetting of molecularly heterogeneous surfaces
Z Luo, A Murello, DM Wilkins, F Kovacik, J Kohlbrecher, A Radulescu, ...
Proceedings of the National Academy of Sciences 116 (51), 25516-25523, 2019
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