Publications and manuscripts

  1. Energy dissipation at the atomic scale explains how fracture energy depends on crack velocity in silica glass
    M.G. Guren, SLB, F. Renard, H.A. Sveinsson
    Under review (2026) [arXiv]

  2. Why ice is so slippery
    SLB, B.N.J. Persson, H.A. Sveinsson
    Under review (2026) [arXiv]

  3. The influence of the organic residue and the solvent in the Schlenk equilibrium for Grignard reagents in THF. A molecular dynamics study with machine learning potentials
    M. Bortoli, SLB, O. Eisenstein, M. Cascella
    J. Catal. 454, 116619 (2026)

  4. Learning atomic forces from uncertainty-calibrated adversarial attacks
    H.M. Cezar, T. Bodenstein, H.A. Sveinsson, M. Ledum, S. Reine, SLB
    npj Comput. Mater. 11, 200 (2025) [arXiv]

  5. The fellowship of the Grignard: 21st century computational tools for hundred years-old chemistry
    M. Cascella, SLB, O. Eisenstein
    Chem. Sci. 16, 8196 (2025)

  6. DeePMD-kit v3: A Multiple-Backend Framework for Machine Learning Potentials
    J. Zeng, …, SLB, et al.
    J. Chem. Theory Comput. 21, 4375–4385 (2025) [arXiv]

  7. Constraints on the location of the liquid–liquid critical point in water
    F. Sciortino, Y. Zhai, SLB, F. Paesani
    Nat. Phys. 21, 480–485 (2025) [ChemRxiv]

  8. Morphology of Lithium Halides in Tetrahydrofuran from Molecular Dynamics with Machine Learning Potentials
    M. Giovanetti, S.H.H. Eliasson, SLB, O. Eisenstein, M. Cascella
    Chem. Sci. 15, 20355 (2024) [ChemRxiv]

  9. Learning Force Field Parameters from Differentiable Particle-Field Molecular Dynamics
    M. Carrer, H.M. Cezar, SLB, M. Ledum, M. Cascella
    J. Chem. Inf. Model. 64, 5510–5520 (2024) [ChemRxiv]

  10. Realistic phase diagram of water from “first principles” data-driven quantum simulations
    SLB, F. Paesani
    Nat. Commun. 14, 3349 (2023) [ChemRxiv]

  11. DeePMD-kit v2: A software package for Deep Potential models
    J. Zeng, …, SLB, et al.
    J. Chem. Phys. 159, 054801 (2023) [arXiv]

  12. Many-body Potential for Simulating the Self-Assembly of Polymer-Grafted Nanoparticles in a Polymer Matrix
    Y. Zhou, SLB, A.R. Tao, F. Paesani, G. Arya
    npj Comput. Mater. 9, 224 (2023) [ChemRxiv]

  13. Soft Matter under Pressure: Pushing Particle-Field Molecular Dynamics to the Isobaric Ensemble
    S. Sen, M. Ledum, SLB, M. Cascella
    J. Chem. Inf. Model. 63, 2207–2217 (2023) [ChemRxiv]

  14. On the equivalence of the hybrid particle-field and Gaussian core models
    M. Ledum, S. Sen, SLB, M. Cascella
    J. Chem. Phys. 158, 194902 (2023) [arXiv]

  15. A “short blanket” dilemma for a state-of-the-art neural network potential for water: Reproducing properties or learning the underlying physics?
    Y. Zhai, A. Caruso, SLB, Z. Luo, F. Paesani
    J. Chem. Phys. 158, 084111 (2023) [ChemRxiv] [Scilight]

  16. HylleraasMD: A Domain Decomposition-Based Hybrid Particle-Field Software for Multi-Scale Simulations of Soft Matter
    M. Ledum, S. Sen, X. Li, M. Carrer, Y. Feng, M. Cascella, SLB
    J. Chem. Theory Comput. 19, 2939 (2023) [ChemRxiv]

  17. HylleraasMD: Massively parallel hybrid particle-field molecular dynamics in Python
    M. Ledum, S. Sen, X. Li, M. Carrer, M. Cascella, SLB
    J. Open Source Softw. 8, 4149 (2023)

  18. Data-Driven Many-Body Potential Energy Functions for Generic Molecules: Linear Alkanes as a Proof-of-Concept Application
    E.F. Bull-Vulpe, M. Riera, SLB, F. Paesani
    J. Chem. Theory Comput. 19, 4494 (2022) [ChemRxiv]

  19. Phase diagram of the TIP4P/Ice water model by enhanced sampling simulations
    SLB, P.M. Piaggi, R. Car, F. Paesani
    J. Chem. Phys. 157, 054504 (2022) [ChemRxiv]

  20. Aggregation of Lipid A Variants: a Hybrid Particle-Field Model
    A. De Nicola, T.A. Soares, D.E.S. Santos, SLB, G.J.A. Sevink, M. Cascella, G. Milano
    Biochim. Biophys. Acta 1865, 129570 (2021) [ChemRxiv]

  21. Dispersion state phase diagram of citrate-coated metallic nanoparticles in saline solutions
    S. Franco-Ulloa, G. Tatulli, SLB, M. Moglianetti, P. Pompa, M. Cascella, M. De Vivo
    Nat. Commun. 11, 5422 (2020) [ChemRxiv]

  22. Hamiltonian and Alias-Free Hybrid Particle-Field Molecular Dynamics
    SLB, M. Cascella
    J. Chem. Phys. 153, 094106 (2020) [arXiv]

  23. Can polarity-inverted surfactants self-assemble in nonpolar solvents?
    M. Carrer, T. Skrbic, SLB, G. Milano, M. Cascella, A. Giacometti
    J. Phys. Chem. B 124, 6448–6458 (2020) [ChemRxiv]

  24. Supramolecular Packing Drives Morphological Transition of Charged Surfactant Micelles
    K. Schäfer, H.B. Kolli, M.K. Christensen, SLB, G. Diezemann, J. Gauss, G. Milano, R. Lund, M. Cascella
    Angew. Chem. 59, 2–10 (2020)

  25. Automated Determination of Hybrid Particle-Field Parameters by Machine Learning
    M. Ledum, SLB, M. Cascella
    Mol. Phys. 118, e1785571 (2020) [arXiv] [Presentation]

  26. Hybrid Particle-Field Molecular Dynamics Under Constant Pressure
    SLB, H.B. Kolli, A. De Nicola, M. Byshkin, T. Kawakatsu, G. Milano, M. Cascella
    J. Chem. Phys. 152, 184908 (2020) [arXiv]

  27. High-Resolution Large Time-Step Schemes for Inviscid Fluid Flow
    SLB, T. Flåtten
    Appl. Math. Model. 81, 263–278 (2020)

  28. Mesoscale electrostatics driving particle dynamics in non-homogeneous dielectrics
    SLB, H.B. Kolli, T. Kawakatsu, G. Milano, M. Cascella
    J. Chem. Theory Comput. 15, 2033 (2019) [ChemRxiv]

  29. Hybrid Particle-Field Molecular Dynamics Simulations of Charged Amphiphiles in Aqueous Environment
    H.B. Kolli, A. De Nicola, SLB, K. Schäfer, G. Diezemann, J. Gauss, T. Kawakatsu, Z. Lu, Y. Zhu, G. Milano, M. Cascella
    J. Chem. Theory Comput. 14, 4928–4937 (2018) [ChemRxiv]

  30. Hybrid Particle-Field Model for Conformational Dynamics of Peptide Chains
    SLB, G. Milano, M. Cascella
    J. Chem. Theory Comput. 14, 1120–1130 (2018)

  31. Coupling spin to velocity: collective motion of Hamiltonian polar particles
    SLB, M. Schindler, K.N. Thu Lam, E. Bertin, O. Dauchot
    J. Stat. Mech. 3, 033305 (2016) [arXiv]

Opinion pieces

  1. Tacocen (Klassekampen, 2024)
  2. Kutt ut prosjekt­beskrivelser i doktorgrads­søknader (Khrono, 2023)
  3. Snø i Japan [PDF] (Klassekampen, 2021)
  4. Corona-problemet [PDF] (Klassekampen, 2020)
  5. I anledning telefonkioskens dag [PDF] (Aftenbladet, 2020)
  6. Den hellige treenigheten [PDF] [PDF-V2] (Klassekampen, 2019)
  7. Hverdagshykleri [PDF] (Aftenbladet, 2018)
  8. Øyblikket da du blir voksen [PDF] (Klassekampen, 2018)
  9. Hund på bar [PDF] (Klassekampen, 2018)
  10. Ukultur hos havets kardinaler [PDF] (Klassekampen, 2018)
  11. Glem ikke å sette opp ølteltet (Universitas, 2017)
  12. Make Frederikke greit again (Universitas, 2016)