Preprints

  1. S. Varghese, B. Rotenberg, P. Illien. Solvent-induced memory effects in a model electrolyte. arXiv,

  2. P. Desmarchelier, B. Rotenberg. Dynamics of charge fluctuations in nanocapacitors: effects of salt concentration and electrode metallicity from Brownian dynamics. arXiv,

  3. M. Nolten, M. de Giovanetti, M. Wolf, G. Schwaab, B. Rotenberg, M. Havenith. Weakening H-bonds facilitate Li+ transport in concentrated aqueous LiTFSI solutions. ChemrXiv,

  4. M. de Giovanetti, M. Wolf, I. Chubak, A.-L. Rollet, B. Rotenberg. Collective Microscopic Dynamics In Aqueous LiTFSI, From Dilute To Water-In-Salt Electrolytes: Insights From Quadrupolar NMR Relaxation And Molecular Simulations. ChemrXiv,

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

Publications

  1. C.J. Fairchild, S.J. Cox, B. Rotenberg, T. Sayer. Molecular interpretability of the bulk electrochemical impedance of concentrated electrolytes. Electrochim. Acta, 580 , 149863, 2026.

  2. T. Hoang Ngoc Minh, S. Varghese, B. Rotenberg. Coupled concentration-charge dynamics in 1:1 electrolytes with unequal diffusion coefficients: Local transient response and fluctuations. J. Chem. Phys., 164 , 194109, 2026.

  3. M. Dutta, I. Palaia, E. Trizac, B. Rotenberg. Accelerating charging dynamics of electric double-layer capacitors. J. Chem. Phys., 165 , 064116, 2026.

  4. P. Desmarchelier, A.P. dos Santos, Y. Levin, B. Rotenberg. Brownian dynamics simulations of electric double-layer capacitors with tunable metallicity. J. Chem. Phys., 164 , 074106, 2026.

  5. M. Souetre, B. Rotenberg, G. Jeanmairet. The Angular Localization Function (ALF): a practical tool to measure solvent angular order with Molecular Density Functional Theory. J. Phys. Chem. B, 130(24) , 6120, 2026.

  6. N. Ruyssen, B. Oliva, L. Challier, V. Noël, B. Rotenberg. Tunable membrane-less dielectrophoretic microfiltration by crossing interdigitated electrodes. J. Phys. D: Appl. Phys., 58 , 185309, 2025.

  7. S. Nair, G. Jeanmairet, B. Rotenberg. Ions at electrochemical interfaces: from explicit to implicit molecular solvent descriptions. J. Chem. Phys., 163 , 014107, 2025.

  8. I. Palaia, A.J. Asta, M. Dutta, P.B. Warren, B. Rotenberg, E. Trizac. Poisson-Nernst-Planck charging dynamics of an electric double layer capacitor: symmetric and asymmetric binary electrolytes. Phys. Rev. E, , 035417, 2025.

  9. I. Palaia, A.J. Asta, M. Dutta, P.B. Warren, B. Rotenberg, E. Trizac. Charging dynamics of electric double layer nanocapacitors in mean-field. Phys. Rev. Lett., 135 , 148002, 2025.

  10. S. Varghese, P. Illien, B. Rotenberg. Dynamic correlations in a polar fluid: confronting stochastic density functional theory to simulations. J. Chem. Phys., 163 , 124107, 2025.

  11. M. Wolf, I. Chubak, B. Rotenberg. Quadrupolar NMR Relaxation as a Local Probe of Collective Dynamics in Aqueous Alcaline and Alcaline-Earth Chlorides Solutions. J. Chem. Phys., 162 , 174504, 2025.

  12. P. Illien, A. Carof, B. Rotenberg. Stochastic density functional theory for ions in a polar solvent. Phys. Rev. Lett., 133 , 268002, 2024.

  13. 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. Adv. Mater., 36 , 2405230, 2024.

  14. J. Kim, B. Rotenberg. Donnan equilibrium in charged slit-pores from a hybrid nonequilibrium Molecular Dynamics / Monte Carlo method with ions and solvent exchange. J. Chem. Phys., 161 , 054107, 2024.

  15. S. Nair, G. Pireddu, B. Rotenberg. Induced charges in a Thomas-Fermi metal: insights from molecular simulations. Mol. Phys., , e2365990, 2024.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

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

  22. 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.

  23. 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.

  24. 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.

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

  26. 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.

  27. 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.

  28. 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.

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

  30. 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.

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

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

  33. 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.

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

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

  36. 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.

  37. 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.

  38. 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.


SENSES project

ERC Grant agreement 863473
Hosted by CNRS

benjamin.rotenberg@sorbonne-universite.fr

benrotenberg

pages made with Jekyll,