David M Wilkins
Citado por
Citado por
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
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
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
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
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
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
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
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
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
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 molecular mechanism of nanodroplet stability
E Zdrali, Y Chen, HI Okur, DM Wilkins, S Roke
ACS nano 11 (12), 12111-12120, 2017
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
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
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
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
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
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
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
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
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
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