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David M Wilkins
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Gaussian process regression for materials and molecules
VL Deringer, AP Bartók, N Bernstein, DM Wilkins, M Ceriotti, G Csányi
Chemical Reviews 121 (16), 10073-10141, 2021
8032021
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
3402019
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
2962018
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
2682018
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
2052016
Accurate molecular polarizabilities with coupled cluster theory and machine learning
DM Wilkins, A Grisafi, Y Yang, KU Lao, RA DiStasio Jr, M Ceriotti
Proceedings of the National Academy of Sciences 116 (9), 3401-3406, 2019
2032019
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
1252015
Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles
M Veit, DM Wilkins, Y Yang, RA DiStasio, M Ceriotti
The Journal of chemical physics 153 (2), 2020
1072020
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
752013
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
712017
The molecular mechanism of nanodroplet stability
E Zdrali, Y Chen, HI Okur, DM Wilkins, S Roke
ACS nano 11 (12), 12111-12120, 2017
642017
Nuclear quantum effects in water exchange around lithium and fluoride ions
DM Wilkins, DE Manolopoulos, LX Dang
The Journal of Chemical Physics 142 (6), 2015
542015
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), 2020
502020
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
492017
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
452017
Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases
Y Yang, KU Lao, DM Wilkins, A Grisafi, M Ceriotti, RA DiStasio Jr
Scientific data 6 (1), 152, 2019
432019
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
332012
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
322016
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), 2017
282017
Efficient quantum vibrational spectroscopy of water with high-order path integrals: From bulk to interfaces
S Shepherd, J Lan, DM Wilkins, V Kapil
The Journal of Physical Chemistry Letters 12 (37), 9108-9114, 2021
212021
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