Preprints

  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,

Publications

  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.