plotXVG: Batch Generation of Publication-Quality Graphs from GROMACS Output Måns K. Rosenbaum and David van der Spoel, J. Chem. Inf. Model. 66 (2026) https://pubs.acs.org/doi/10.1021/acs.jcim.5c02998. See repository

Beyond Partitioning: Using Force Field Science to Evaluate Electrostatics Models A. Najla Hosseini, Kristian Kříž and David van der Spoel, J. Chem. Theory Comput. 22 (2026) https://pubs.acs.org/doi/10.1021/acs.jctc.6c00039. See repository

Evolutionary machine learning of physics-based force fields in high-dimensional parameter-space David van der Spoel, Julián Marrades, Kristian Kříž, A. Najla Hosseini, Alfred T. Nordman, João Paulo, Marie-Madeleine Walz, Paul J. van Maaren and Mohammad M. Ghahremanpour, Digital Discovery 4 (2025) 1925-1935, https://doi.org/10.1039/D5DD00178A. See repository

Point+Gaussian Charge Model for Electrostatic Interactions Derived by Machine Learning David van der Spoel and A. Najla Hosseini, Phys. Chem. Chem. Phys. 27 (2025) 13817-13820 https://doi.org/10.1039/D5CP01254F. See repository

Quantitative Evaluation of Anharmonic Bond Potentials for Molecular Simulations Paul J. van Maaren and David van der Spoel, Digital Discovery 4 (2025) 824–830 https://doi.org/10.1039/D4DD00344F. See repository

Quantification of Anisotropy in Exchange and Dispersion Interactions: A Simple Model for Physics-Based Force Fields Kristian Kriz and David van der Spoel, J. Phys. Chem. Letters 15 (2024) 9974–9978 https://doi.org/10.1021/acs.jpclett.4c02034

Impact of Combination Rules, Level of Theory and Potential Function on the Modelling of Gas and Condensed Phase Properties of Noble Gases Kristian Kriz, Paul J. van Maaren and David van der Spoel, J. Chem. Theory Comput. 20 (2024) 2362−2376 https://doi.org/10.1021/acs.jctc.3c01257

A potential for molecular simulation of compounds with linear moieties David Van der Spoel, Henning Henschel, Paul J van Maaren, Mohammad M Ghahremanpour, Luciano T Costa, J. Chem. Phys. 153 (2020) Article number: 084503. https://doi.org/10.1063/5.0015184

The Alexandria library, a quantum-chemical database of molecular properties for force field development Mohammad M. Ghahremanpour, Paul J. van Maaren & David van der Spoel, Scientific Data 5 (2018) Article number: 180062, https://www.nature.com/articles/sdata201862 The library itself can be downloaded from

Polarizable Drude Model with s-Type Gaussian or Slater Charge Density for General Molecular Mechanics Force Fields Mohammad Mehdi Ghahremanpour, Paul J. van Maaren, Carl Caleman, Geoffrey R. Hutchison & David van der Spoel, J. Chem. Theory Comput. 14 (2018) 5553–5566, https://pubs.acs.org/doi/10.1021/acs.jctc.8b00430

Phase-Transferable Force Field for Alkali Halides Marie-Madeleine Walz, Mohammad M. Ghahremanpour, Paul J. van Maaren & David van der Spoel, J. Chem. Theory Comput. 14 (2018) 5933–5948, https://pubs.acs.org/doi/abs/10.1021/acs.jctc.8b00507

Microscopic origins of conductivity in molten salts unraveled by computer simulations Marie-Madeleine Walz and David van der Spoel, Commun. Chem. 4 (2021), 9, https://doi.org/10.1038/s42004-020-00446-2

Molten alkali halides – temperature dependence of structure, dynamics and thermodynamics Marie-Madeleine Walz and David van der Spoel, Phys. Chem. Chem. Phys. 21 (2019) 18516-18524, https://dx.doi.org/10.1039/c9cp03603b

Systematically improved melting point prediction: a detailed physical simulation model is required Marie-Madeleine Walz and David van der Spoel, Chem. Commun. 55 (2019) 12044--12047, https://dx.doi.org/10.1039/c9cc06177k

Direct Link between Structure, Dynamics, and Thermodynamics in Molten Salts Marie-Madeleine Walz and David van der Spoel, J. Phys. Chem. C 123 (2019) 25596-25602, https://dx.doi.org/10.1021/acs.jpcc.9b07756

Systematic design of biomolecular force fields David van der Spoel Curr. Opin. Struct. Biol. 67 (2021) 18-24, https://doi.org/10.1016/j.sbi.2020.08.006

Quantitative predictions from molecular simulations using explicit or implicit interactions David van der Spoel, Jin Zhang and Haiyang Zhang WIREs Comp. Molec. Sci. 12 (2022) e1560, https://doi.org/10.1002/wcms.1560