| 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 | 784 | 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 | 336 | 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 | 296 | 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 | 267 | 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 | 203 | 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 | 201 | 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 | 124 | 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 | 105 | 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 | 75 | 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 | 70 | 2017 |
| The molecular mechanism of nanodroplet stability E Zdrali, Y Chen, HI Okur, DM Wilkins, S Roke ACS nano 11 (12), 12111-12120, 2017 | 64 | 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 | 54 | 2015 |
| 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 | 50 | 2020 |
| 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 | 49 | 2017 |
| 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 | 45 | 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 | 43 | 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 | 33 | 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 | 32 | 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 | 28 | 2017 |
| 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 | 21 | 2021 |