Sigbjørn Løland Bore

• Bore, Sigbjørn Løland & Paesani, Francesco (2023). Realistic phase diagram of water from “first principles” data-driven quantum simulations. Nature Communications. ISSN 2041-1723. 14.
• Zeng, Jinzhe; Zhang, Duo; Lu, Denghui; Mo, Pinghui; Li, Zeyu & Chen, Yixiao [Show all 47 contributors for this article] (2023). DeePMD-kit v2: A software package for deep potential models. Journal of Chemical Physics. ISSN 0021-9606. 159(5). doi: 10.1063/5.0155600. Full text in Research Archive
• Ledum, Morten; Sen, Samiran; Bore, Sigbjørn Løland & Cascella, Michele (2023). On the equivalence of the hybrid particle-field and Gaussian core models. Journal of Chemical Physics. ISSN 0021-9606. 158(19). doi: 10.1063/5.0145142. Full text in Research Archive
• Ledum, Morten; Carrer, Manuel; Sen, Samiran; Li, Xinmeng; Cascella, Michele & Bore, Sigbjørn Løland (2023). HylleraasMD: Massively parallel hybrid particle-field molecular dynamics in Python. Journal of Open Source Software (JOSS). ISSN 2475-9066. 8(84). doi: 10.21105/joss.04149. Full text in Research Archive
• Sen, Samiran; Ledum, Morten; Bore, Sigbjørn Løland & Cascella, Michele (2023). Soft Matter under Pressure: Pushing Particle-Field Molecular Dynamics to the Isobaric Ensemble. Journal of Chemical Information and Modeling. ISSN 1549-9596. 63, p. 2207–2217. doi: 10.1021/acs.jcim.3c00186. Full text in Research Archive
• Franco-Ulloa, Sebastian; Tatulli, Giuseppina; Bore, Sigbjørn Løland; Moglianetti, Mauro; Pompa, Pier Paolo & Cascella, Michele [Show all 7 contributors for this article] (2020). Dispersion state phase diagram of citrate-coated metallic nanoparticles in saline solutions. Nature Communications. ISSN 2041-1723. 11. doi: 10.1038/s41467-020-19164-3. Full text in Research Archive
• Schäfer, Ken; Kolli, Hima Bindu; Christensen, Mikkel Killingmoe; Bore, Sigbjørn Løland; Diezemann, Gregor & Gauss, Jürgen [Show all 9 contributors for this article] (2020). Supramolecular Packing Drives Morphological Transitions of Charged Surfactant Micelles. Angewandte Chemie International Edition. ISSN 1433-7851. 59(42), p. 18591–18598. doi: 10.1002/anie.202004522. Full text in Research Archive
• Carrer, Manuel; Skrbic, Tatjana; Bore, Sigbjørn Løland; Milano, Giuseppe; Cascella, Michele & Giacometti, Achille (2020). Can Polarity-Inverted Surfactants Self-Assemble in Nonpolar Solvents? Journal of Physical Chemistry B. ISSN 1520-6106. 124, p. 6448–6458. doi: 10.1021/acs.jpcb.0c04842. Full text in Research Archive
• Bore, Sigbjørn Løland & Cascella, Michele (2020). Hamiltonian and alias-free hybrid particle-field molecular dynamics. Journal of Chemical Physics. ISSN 0021-9606. 153(9). doi: 10.1063/5.0020733. Full text in Research Archive
• Ledum, Morten; Bore, Sigbjørn Løland & Cascella, Michele (2020). Automated determination of hybrid particle-field parameters by machine learning. Molecular Physics. ISSN 0026-8976. 118(19-20), p. 1–12. doi: 10.1080/00268976.2020.1785571. Full text in Research Archive
• De Nicola, Antonio; Soares, Thereza; Santos, Denys ES; Bore, Sigbjørn Løland; Sevink, G J Agur & Cascella, Michele [Show all 7 contributors for this article] (2020). Aggregation of Lipid A Variants: A Hybrid Particle-Field Model. Biochimica et Biophysica Acta - General Subjects. ISSN 0304-4165. 1865. doi: 10.1016/j.bbagen.2020.129570. Full text in Research Archive
• Bore, Sigbjørn Løland; Kolli, Hima Bindu; De Nicola, Antonio; Byshkin, Maksym; Kawakatsu, Toshihiro & Milano, Giuseppe [Show all 7 contributors for this article] (2020). Hybrid Particle-Field Molecular Dynamics Under Constant Pressure. Journal of Chemical Physics. ISSN 0021-9606. 152(18). doi: 10.1063/5.0007445. Full text in Research Archive
• Bore, Sigbjørn Løland & Flåtten, Tore Halsne (2020). High-resolution large time-step schemes for inviscid fluid flow. Applied Mathematical Modelling. ISSN 0307-904X. 81, p. 263–278. doi: 10.1016/j.apm.2019.12.006.
• Bore, Sigbjørn Løland; Kolli, Hima Bindu; Kawakatsu, Toshihiro; Milano, Giuseppe & Cascella, Michele (2019). Mesoscale Electrostatics Driving Particle Dynamics in Nonhomogeneous Dielectrics. Journal of Chemical Theory and Computation. ISSN 1549-9618. 15(3), p. 2033–2041. doi: 10.1021/acs.jctc.8b01201.
• Kolli, Hima Bindu; De Nicola, Antonio; Bore, Sigbjørn Løland; Schäfer, Ken; Diezemann, Gregor & Gauss, Jürgen [Show all 11 contributors for this article] (2018). Hybrid particle-field molecular dynamics simulations of charged amphiphiles in an aqueous environment. Journal of Chemical Theory and Computation. ISSN 1549-9618. 14(9), p. 4928–4937. doi: 10.1021/acs.jctc.8b00466.
• Bore, Sigbjørn Løland; Milano, Giuseppe & Cascella, Michele (2018). Hybrid Particle-Field Model for Conformational Dynamics of Peptide Chains. Journal of Chemical Theory and Computation. ISSN 1549-9618. 14(2), p. 1120–1130. doi: 10.1021/acs.jctc.7b01160. Full text in Research Archive
• Bore, Sigbjørn Løland; Schindler, Michael; Nguyen Thu Lam, Khanh-Dang; Bertin, Eric & Dauchot, Olivier (2016). Coupling spin to velocity: collective motion of Hamiltonian polar particles. Journal of Statistical Mechanics: Theory and Experiment. ISSN 1742-5468. doi: 10.1088/1742-5468/2016/03/033305. Show summary

  We propose a conservative two-dimensional particle model in which particles carry a continuous and classical spin. The model includes standard ferromagnetic interactions between spins of two different particles, and a nonstandard coupling between spin and velocity of the same particle inspired by the coupling observed in self-propelled hard discs. Because of this coupling Galilean invariance is broken and the conserved linear momentum associated to translation invariance is not proportional to the velocity of the center of mass. Also, the dynamics is not invariant under a global rotation of the spins alone. This, in principle, leaves room for collective motion and thus raises the question whether collective motion can arise in Hamiltonian systems. We study the statistical mechanics of such a system, and show that, in the fully connected (or mean-field) case, a transition to collective motion does exist in spite of momentum conservation. Interestingly, the velocity of the center of mass, which in the absence of Galilean invariance, is a relevant variable, also feeds back on the magnetization properties, as it acts as an external magnetic field that smoothens the transition. Molecular dynamics simulations of finite size systems indeed reveal a rich phase diagram, with a transition from a disordered to a homogeneous polar phase, but also more complex inhomogeneous phases with local order interrupted by topological defects.

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• Eliasson, Sondre Hilmar Hopen; de Giovanetti, Marinella; Bore, Sigbjørn Løland; Bortoli, Marco; Cascella, Michele & Eisenstein, Odile (2023). Machine Learned Potential for Organolithium in THF.
• Eliasson, Sondre Hilmar Hopen; de Giovanetti, Marinella; Bore, Sigbjørn Løland; Bortoli, Marco & Cascella, Michele (2023). Machine Learned Potential for Organolithium Compounds in THF. .
• Bore, Sigbjørn Løland; Cascella, Michele & Kvaal, Simen (2020). Advances in the Hybrid Particle-Field Approach: Towards Biological Systems. Matematisk Naturvitenskapelig fakultet, Universitetet i Oslo. ISSN 1501-7710. 2020(2245). Show summary

  This dissertation aims at advancing the capability of hybrid particle-field simulations of representing various physical phenomena relevant to biological systems. While hybrid particle-field simulations are computationally efficient and well adapted for studying mesoscale systems with molecular resolution, this approach has so far predominantly been applied to simple polymers. The computational investigation of systems of higher complexity, such as DNA and proteins, requires development of new models and an extension of the hybrid particle-field methodology. To this end, six research papers are presented. The main research output of these papers consists in both new methods for representing electrostatics and constant-pressure conditions, and new models for proteins and charged lipids within the hybrid particle-field formalism. The work contained in this thesis thus provides key steps towards large-scale realistic representations of biological systems

• Bore, Sigbjørn Løland; Støvneng, Jon Andreas & Flåtten, Tore (2015). High-Resolution Large Time-Step Schemes for Hyperbolic Conservation Laws. NTNU.

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