1. K. Goloviznina, J. Fleischhaker, T. Binninger, B. Rotenberg, H. Ers, V. Ivanistsev, R. Meissner, A. Serva, M. Salanne. Accounting for the Quantum Capacitance of Graphite in Constant Potential Molecular Dynamics Simulations. arXiv,

  2. S. Nair, G. Pireddu, B. Rotenberg. Induced charges in a Thomas-Fermi metal: insights from molecular simulations. arXiv,

  3. S.W. Coles, B.J. Morgan, B. Rotenberg. RevelsMD: Reduced Variance Estimators of the Local Structure in Molecular Dynamics. arXiv,

  4. I. Palaia, A.J. Asta, P.B. Warren, B. Rotenberg, E. Trizac. Poisson-Nernst-Planck charging dynamics of an electric double layer capacitor: symmetric and asymmetric binary electrolytes. arXiv,

  5. I. Palaia, A.J. Asta, P.B. Warren, B. Rotenberg, E. Trizac. Charging dynamics of electric double layer nanocapacitors in mean-field. arXiv,


  1. G. Pireddu, C. Fairchild, S. Niblett, S.J. Cox, B. Rotenberg. Impedance of nanocapacitors from molecular simulations to understand the dynamics of confined electrolytes. PNAS, 121(18) , e2318157121, 2024.

  2. A. France-Lanord, H. Vroylandt, M. Salanne, B. Rotenberg, A.M. Saitta, F. Pietrucci. Data-driven path collective variables. J. Chem. Theo. Comput., 20(8) , 3069, 2024.

  3. J. Kim, L. Belloni, B. Rotenberg. Grand-canonical molecular dynamics simulations powered by a hybrid 4D nonequilibrium MD/MC method: Implementation in LAMMPS and applications to electrolyte solutions. J. Chem. Phys., 159(14) , 144802, 2023.

  4. T. Hoang Ngoc Minh, J. Kim, G. Pireddu, I. Chubak, S. Nair, B. Rotenberg. Electrical noise in electrolytes: a theoretical perspective. Faraday Discuss., 246 , 198, 2023.

  5. T. Hoang Ngoc Minh, B. Rotenberg, S. Marbach. Ionic fluctuations in finite volumes: fractional noise and hyperuniformity. Faraday Discuss., 246 , 225, 2023.

  6. G. Pireddu, B. Rotenberg. Frequency-dependent impedance of nanocapacitors from electrode charge fluctuations as a probe of electrolyte dynamics. Phys. Rev. Lett., 130 , 098001, 2023.

  7. T. Hoang Ngoc Minh, G. Stoltz, B. Rotenberg. Frequency and field-dependent response of confined electrolytes from Brownian dynamics simulations. J. Chem. Phys., 158 , 104103, 2023.

  8. I. Chubak, L. Alon, E. Silletta, G. Madelin, A. Jerschow, B. Rotenberg. Quadrupolar ^23Na^+ NMR Relaxation as a Probe of Subpicosecond Collective Dynamics in Aqueous Electrolyte Solutions. Nature Commun., 14(1) , 84, 2023.

  9. O. Bernard, M. Jardat, B. Rotenberg, P. Illien. On analytical theories for conductivity and self-diffusion in concentrated electrolytes. J. Chem. Phys., 159(16) , 164105, 2023.

  10. P. Loche, L. Scalfi, M.A. Amu, O. Schullian, D.J. Bonthuis, B. Rotenberg, R.R Netz. Effects of surface rigidity and metallicity on dielectric properties and ion interactions at aqueous hydrophobic interfaces. J. Chem. Phys., 157(9) , 094707, 2022.

  11. G. Jeanmairet, B. Rotenberg, M. Salanne. Microscopic Simulations of Electrochemical Double-Layer Capacitors. Chem. Rev., 122(12) , 10680, 2022.

  12. A. Coretti, C. Bacon, R. Berthin, A. Serva, L. Scalfi, I. Chubak, K. Goloviznina, M. Haefele, A. Marin-Laflèche, B. Rotenberg, S. Bonella, M. Salanne. MetalWalls: Simulating electrochemical interfaces between polarizable electrolytes and metallic electrodes. J. Chem. Phys., 157(18) , 184801, 2022.

  13. H. Vroylandt, L. Goudenège, P. Monmarché, F. Pietrucci, B. Rotenberg. Likelihood-based non-Markovian models from molecular dynamics. PNAS, 119 , e2117586119, 2022.

  14. E. Mangaud, M.-L. Bocquet, L. Bocquet, B. Rotenberg. Chemi-sorbed versus physi-sorbed surface charge and its impact on electrokinetic transport: carbon versus boron-nitride surface. J. Chem. Phys., 156 , 044703, 2022.

  15. L. Scalfi, B. Rotenberg. Microscopic origin of the effect of substrate metallicity on interfacial free energies. PNAS, 118 , e2108769118, 2021.

  16. G. Pireddu, L. Scalfi, B. Rotenberg. A molecular perspective on induced charges on a metallic surface. J. Chem. Phys., 155 , 204705, 2021.

  17. I. Chubak, L. Scalfi, A. Carof, B. Rotenberg. NMR Relaxation Rates of Quadrupolar Aqueous Ions from Classical Molecular Dynamics Using Force-Field Specific Sternheimer Factors. J. Chem. Theory Comput., 17 , 6006, 2021.

  18. A. Serva, L. Scalfi, B. Rotenberg, M. Salanne. Effect of the metallicity on the capacitance of gold – aqueous sodium chloride interfaces. J. Chem. Phys., 155 , 044703, 2021.

  19. D. Lesnicki, C.Y. Gao, D.T. Limmer, B. Rotenberg. On the molecular correlations that result in field-dependent conductivities in electrolyte solutions. J. Chem. Phys., 155 , 014507, 2021.

  20. S.W. Coles, E. Mangaud, D. Frenkel, B. Rotenberg. Reduced variance analysis of molecular dynamics simulations by linear combination of estimators. J. Chem. Phys., 154 , 191101, 2021.

  21. L. Scalfi, M. Salanne, B. Rotenberg. Molecular simulation of electrode-solution interfaces. Ann. Rev. Phys. Chem., 72 , 189, 2021.

  22. L. Scalfi, B. Coasne, B. Rotenberg. On the Gibbs-Thomson equation for the crystallization of confined fluids. J. Chem. Phys., 154 , 114711, 2021.

  23. B. Rotenberg. Use the force! Reduced variance estimators for densities, radial distribution functions, and local mobilities in molecular simulations. J. Chem. Phys., 153 , 150902, 2020.