Research outputs
Selected research outputs
- Molecular simulation approaches to study crystal nucleation from solutions: Theoretical considerations and computational challenges (Journal article - 2024)
- Non-Equilibrium Modeling of Concentration-Driven processes with Constant Chemical Potential Molecular Dynamics Simulations (Journal article - 2023)
- Electrochemistry, ion adsorption and dynamics in the double layer: a study of NaCl(aq) on graphite (Journal article - 2021)
- A classical view on nonclassical nucleation (Journal article - 2017)
2025
Computing Nucleation Rates from Confined Equilibria: The Critical Cluster Equivalence Principle
2024
Mesoscale Simulations Reveal How Salt Influences Clay Particles Agglomeration in Aqueous Dispersions.
Le, T. T. B., Finney, A. R., Zen, A., Bui, T., Tay, W. J., Chellappah, K., . . . Striolo, A. (2024). Mesoscale Simulations Reveal How Salt Influences Clay Particles Agglomeration in Aqueous Dispersions.. Journal of chemical theory and computation, 20(4), 1612-1624. doi:10.1021/acs.jctc.3c00719
Electrified/charged aqueous interfaces: general discussion.
Advincula, X. R., Backus, E. H. G., Bonn, M., Cox, S. J., Diebold, U., Fellows, A., . . . Zhang, P. (2024). Electrified/charged aqueous interfaces: general discussion.. Faraday discussions, 249(0), 381-407. doi:10.1039/d3fd90065g
Ice interfaces: general discussion.
Advincula, X. R., Backus, E. H. G., Bartels-Rausch, T., Benaglia, S., Ben Ari, G., Blow, K. E., . . . Zhang, P. (2024). Ice interfaces: general discussion.. Faraday discussions, 249(0), 133-161. doi:10.1039/d3fd90063k
Properties of aqueous electrolyte solutions at carbon electrodes: effects of concentration and surface charge on solution structure, ion clustering and thermodynamics in the electric double layer.
Finney, A. R., & Salvalaglio, M. (2024). Properties of aqueous electrolyte solutions at carbon electrodes: effects of concentration and surface charge on solution structure, ion clustering and thermodynamics in the electric double layer.. Faraday discussions, 249(0), 334-362. doi:10.1039/d3fd00133d
Molecular simulation approaches to study crystal nucleation from solutions: Theoretical considerations and computational challenges
Finney, A. R., & Salvalaglio, M. (2024). Molecular simulation approaches to study crystal nucleation from solutions: Theoretical considerations and computational challenges. WIREs Computational Molecular Science, 14(1). doi:10.1002/wcms.1697
2023
Molecular simulation approaches to study crystal nucleation from solutions: theoretical considerations and computational challenges
Non-Equilibrium Modeling of Concentration-Driven processes with Constant Chemical Potential Molecular Dynamics Simulations
Karmakar, T., Finney, A. R., Salvalaglio, M., Yazaydin, A. O., & Perego, C. (2023). Non-Equilibrium Modeling of Concentration-Driven processes with Constant Chemical Potential Molecular Dynamics Simulations. ACCOUNTS OF CHEMICAL RESEARCH, 56(10), 1156-1167. doi:10.1021/acs.accounts.2c00811
Theoretical and computational approaches to study crystal nucleation from solution
Constant chemical potential-quantum mechanical-molecular dynamics simulations of the graphene-electrolyte double layer
Di Pasquale, N., Finney, A. R., Elliott, J. D., Carbone, P., & Salvalaglio, M. (2023). Constant chemical potential-quantum mechanical-molecular dynamics simulations of the graphene-electrolyte double layer. JOURNAL OF CHEMICAL PHYSICS, 158(13). doi:10.1063/5.0138267
A variational approach to assess reaction coordinates for two-step crystallization
Finney, A. R., & Salvalaglio, M. (2023). A variational approach to assess reaction coordinates for two-step crystallization. JOURNAL OF CHEMICAL PHYSICS, 158(9). doi:10.1063/5.0139842
Nucleation of Biomolecular Condensates from Finite-Sized Simulations
Li, L., Paloni, M., Finney, A. R., Barducci, A., & Salvalaglio, M. (2023). Nucleation of Biomolecular Condensates from Finite-Sized Simulations. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 1748-1755. doi:10.1021/acs.jpclett.2c03512
Properties of aqueous electrolyte solutions at carbon electrodes: effects of concentration and surface charge on solution structure, ion clustering and thermodynamics in the electric double layer
Finney, A. R., & Salvalaglio, M. (2023). Properties of aqueous electrolyte solutions at carbon electrodes: effects of concentration and surface charge on solution structure, ion clustering and thermodynamics in the electric double layer. FARADAY DISCUSSIONS. doi:10.1039/d3fd00133
2022
Nucleation of Biomolecular Condensates from Finite-Sized Simulations
Controlling polymorphism: general discussion
Cedeno, R., Cruz-Cabeza, A., Drummond-Brydson, R., Dudek, M. K., Edkins, K., Fichthorn, K., . . . Zhao, R. (2022). Controlling polymorphism: general discussion. FARADAY DISCUSSIONS, 235(0), 508-535. doi:10.1039/d2fd90023h
Growing crystals by design: general discussion
Anderson, M., Bennett, M., Cedeno, R., Dudek, M. K., Fichthorn, K., Finney, A. R., . . . Vekilov, P. (2022). Growing crystals by design: general discussion. FARADAY DISCUSSIONS, 235(0), 383-405. doi:10.1039/d2fd90022j
Multiple pathways in NaCl homogeneous crystal nucleation
Finney, A. R., & Salvalaglio, M. (2022). Multiple pathways in NaCl homogeneous crystal nucleation. FARADAY DISCUSSIONS, 235(0), 56-80. doi:10.1039/d1fd00089f
Understanding crystal nucleation mechanisms: where do we stand? General discussion
Anderson, M. W., Bennett, M., Cedeno, R., Colfen, H., Cox, S. J., Cruz-Cabeza, A. J., . . . Zeglinski, J. (2022). Understanding crystal nucleation mechanisms: where do we stand? General discussion. FARADAY DISCUSSIONS, 235(0), 219-272. doi:10.1039/d2fd90021a
Bridging the gap between mesoscopic and molecular models of solid/liquid interfaces out-of-equilibrium
Finney, A. R., & Salvalaglio, M. (2022). Bridging the gap between mesoscopic and molecular models of solid/liquid interfaces out-of-equilibrium. CHEMICAL ENGINEERING RESEARCH & DESIGN, 180, 285-295. doi:10.1016/j.cherd.2022.02.018
2021
Electrochemistry, ion adsorption and dynamics in the double layer: a study of NaCl(aq) on graphite
Finney, A. R., McPherson, I. J., Unwin, P. R., & Salvalaglio, M. (2021). Electrochemistry, ion adsorption and dynamics in the double layer: a study of NaCl(aq) on graphite. CHEMICAL SCIENCE, 12(33), 11166-11180. doi:10.1039/d1sc02289j
2020
Amino Acid and Oligopeptide Effects on Calcium Carbonate Solutions
Finney, A. R., Malini, R. I., Freeman, C. L., & Harding, J. H. (2020). Amino Acid and Oligopeptide Effects on Calcium Carbonate Solutions. CRYSTAL GROWTH & DESIGN, 20(5), 3077-3092. doi:10.1021/acs.cgd.9b01693
Halite Nucleation from Aqueous Solution
Finney, A., & Salvalaglio, M. (2020). Halite Nucleation from Aqueous Solution. In Goldschmidt Abstracts (pp. 714). Geochemical Society. doi:10.46427/gold2020.714
2019
Frontispiece: Ion Association in Lanthanide Chloride Solutions
Finney, A. R., Lectez, S., Freeman, C. L., Harding, J. H., & Stackhouse, S. (2019). Frontispiece: Ion Association in Lanthanide Chloride Solutions. Chemistry – A European Journal, 25(37). doi:10.1002/chem.201983763
Ion Association in Lanthanide Chloride Solutions
Finney, A. R., Lectez, S., Freeman, C. L., Harding, J. H., & Stackhouse, S. (2019). Ion Association in Lanthanide Chloride Solutions. CHEMISTRY-A EUROPEAN JOURNAL, 25(37), 8725-8740. doi:10.1002/chem.201900945
2017
The Water-Amorphous Calcium Carbonate Interface and Its Interactions with Amino Acids
Malini, R. I., Finney, A. R., Hall, S. A., Freeman, C. L., & Harding, J. H. (2017). The Water-Amorphous Calcium Carbonate Interface and Its Interactions with Amino Acids. CRYSTAL GROWTH & DESIGN, 17(11), 5811-5822. doi:10.1021/acs.cgd.7b00874
A classical view on nonclassical nucleation
Smeets, P. J. M., Finney, A. R., Habraken, W. J. E. M., Nudelman, F., Friedrich, H., Laven, J., . . . Sommerdijk, N. A. J. M. (2017). A classical view on nonclassical nucleation. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 114(38), E7882-E7890. doi:10.1073/pnas.1700342114
2015
Stability and Structure of Hydrated Amorphous Calcium Carbonate
Bushuev, Y. G., Finney, A. R., & Rodger, P. M. (2015). Stability and Structure of Hydrated Amorphous Calcium Carbonate. CRYSTAL GROWTH & DESIGN, 15(11), 5269-5279. doi:10.1021/acs.cgd.5b00771
Molecular dynamics screening for new kinetic inhibitors of methane hydrate
Oluwunmi, P. A., Finney, A. R., & Rodger, P. M. (2015). Molecular dynamics screening for new kinetic inhibitors of methane hydrate. CANADIAN JOURNAL OF CHEMISTRY, 93(9), 1043-1049. doi:10.1139/cjc-2015-0003
2012
Probing the structure and stability of calcium carbonate pre-nucleation clusters
Finney, A. R., & Rodger, P. M. (2012). Probing the structure and stability of calcium carbonate pre-nucleation clusters. FARADAY DISCUSSIONS, 159, 47-60. doi:10.1039/c2fd20054f
2011
Applying the Z method to estimate temperatures of melting in structure II clathrate hydrates
Finney, A. R., & Rodger, P. M. (2011). Applying the Z method to estimate temperatures of melting in structure II clathrate hydrates. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13(44), 19979-19987. doi:10.1039/c1cp21919g