Alin M Elena

Papers

2026

• Armstrong, Jeff, Jackson, Adam, Elena, Alin, High-Pressure Inelastic Neutron Spectroscopy: Experimental Validation of Machine-Learned Interatomic Potential Energy Landscapes, The Journal of Physical Chemistry Letters 17 (24), 6596-6601 (2026), DOI: https://doi.org/10.1021/acs.jpclett.6c00720
• Decarolis, Donato, Ahmed, Sahra, King, James, Elena, Alin-Marin, Zhang, Linda, Armstrong, Jeff, Lezcano-Gonzalez, Ines, Danaie, Mohsen, Hirscher, Michael, Meloni, Simone, Beale, Andrew M., Szilágyi, Petra Á., Functionalized MOFs for Subnanometric Control of Pd Speciation for Selective Hydrogenation of Butadiene, ACS Applied Nano Materials 9 (25), 11720-11730 (2026), DOI: https://doi.org/10.1021/acsanm.6c00899
• H.L. Devereux, C. Cockrell, A.M. Elena, Ian Bush, Aidan B G Chalk, Jim Madge, Ivan Scivetti, J.S. Wilkins, I.T. Todorov, W. Smith, K. Trachenko, DL_POLY 5: Calculation of system properties on the fly for very large systems via massive parallelism, Computer Physics Communications 323, 110128 (2026), DOI: https://doi.org/10.1016/j.cpc.2026.110128
• Swagata Acharya, Dimitar Pashov, Mark van Schilfgaarde, Alin M. Elena, Bond, orbital and spin order in d4/d6/d7 perovskite oxides: successes and limitations of foundation interatomic potentials, arXiv preprint arXiv:2607.08351 (2026), URL: https://arxiv.org/abs/2607.08351
• Ilyes Batatia, William J. Baldwin, Domantas Kuryla, Joseph Hart, Elliott Kasoar, Alin M. Elena, Harry Moore, Mikołaj J. Gawkowski, Benjamin X. Shi, Venkat Kapil, Panagiotis Kourtis, Ioan-Bogdan Magdău, Gábor Csányi, MACE-POLAR-1: A Polarisable Electrostatic Foundation Model for Molecular Chemistry, arXiv preprint arXiv:2602.19411 (2026), URL: https://arxiv.org/abs/2602.19411
• Patyukova, Elena, Yin, Junwen, Basak, Susmita, Pinilla, Samuel, Elena, Alin M, Teobaldi, Gilberto, Automatic generation of input files with optimised k-point meshes for Quantum ESPRESSO self-consistent field single-point total energy calculations, Digital Discovery (2026)
• Tompa, Tamás Lajos, Varga-Umbrich, Eszter, Batatia, Ilyes, Elena, Alin M, Bernstein, Noam, Csányi, Gábor, Fine-tuning MLIP foundation models: strategies for accuracy and transferability, arXiv preprint arXiv:2606.12704 (2026), URL: https://arxiv.org/abs/2606.12704
• Bi, Jia, Elena, Alin Marin, Pinilla, Samuel, Scalar-pathway fidelity improves physical accuracy in short-range equivariant interatomic potentials, arXiv preprint arXiv:2606.15892 (2026), URL: https://arxiv.org/abs/2606.15892

2025

• Batatia, Ilyes, Benner, Philipp, Chiang, Yuan, Elena, Alin M., Kovács, Dávid P., Riebesell, Janosh, Advincula, Xavier R., Asta, Mark, Avaylon, Matthew, Baldwin, William J., Berger, Fabian, Bernstein, Noam, Bhowmik, Arghya, Bigi, Filippo, Blau, Samuel M., Cărare, Vlad, Ceriotti, Michele, Chong, Sanggyu, Darby, James P., De, Sandip, Della Pia, Flaviano, Deringer, Volker L., Elijošius, Rokas, El-Machachi, Zakariya, Fako, Edvin, Falcioni, Fabio, Ferrari, Andrea C., Gardner, John L. A., Gawkowski, Mikołaj J., Genreith-Schriever, Annalena, George, Janine, Goodall, Rhys E. A., Grandel, Jonas, Grey, Clare P., Grigorev, Petr, Han, Shuang, Handley, Will, Heenen, Hendrik H., Hermansson, Kersti, Ho, Cheuk Hin, Hofmann, Stephan, Holm, Christian, Jaafar, Jad, Jakob, Konstantin S., Jung, Hyunwook, Kapil, Venkat, Kaplan, Aaron D., Karimitari, Nima, Kermode, James R., Kourtis, Panagiotis, Kroupa, Namu, Kullgren, Jolla, Kuner, Matthew C., Kuryla, Domantas, Liepuoniute, Guoda, Lin, Chen, Margraf, Johannes T., Magdău, Ioan-Bogdan, Michaelides, Angelos, Moore, J. Harry, Naik, Aakash A., Niblett, Samuel P., Norwood, Sam Walton, O’Neill, Niamh, Ortner, Christoph, Persson, Kristin A., Reuter, Karsten, Rosen, Andrew S., Rosset, Louise A. M., Schaaf, Lars L., Schran, Christoph, Shi, Benjamin X., Sivonxay, Eric, Stenczel, Tamás K., Sutton, Christopher, Svahn, Viktor, Swinburne, Thomas D., Tilly, Jules, van der Oord, Cas, Vargas, Santiago, Varga-Umbrich, Eszter, Vegge, Tejs, Vondrák, Martin, Wang, Yangshuai, Witt, William C., Wolf, Thomas, Zills, Fabian, Csányi, Gábor, A foundation model for atomistic materials chemistry, The Journal of Chemical Physics 163 (18), 184110 (2025), DOI: https://doi.org/10.1063/5.0297006
• Cockrell, C, Withington, M, Devereux, HL, Elena, AM, Todorov, IT, Liu, ZK, Shang, SL, McCloy, JS, Bingham, PA, Trachenko, K, Thermal conductivity and thermal diffusivity of molten salts: Insights from molecular dynamics simulations and fundamental bounds, The Journal of Physical Chemistry B 129 (8), 2271–2279 (2025), DOI: https://doi.org/10.1021/acs.jpcb.4c07565
• Nasir, Jamal Abdul, Guan, Jingcheng, Jee, Woongkyu, Woodley, Scott M, Sokol, Alexey A, Catlow, C Richard A, Elena, Alin-Marin, Modelling silica using MACE-MP machine learnt interatomic potentials, Physical Chemistry Chemical Physics 27 (37), 19784–19796 (2025), DOI: https://doi.org/10.1039/D5CP01882J
• Elena, Alin Marin, Kamath, Prathami Divakar, Jaffrelot Inizan, Théo, Rosen, Andrew S, Zanca, Federica, Persson, Kristin A, Machine learned potential for high-throughput phonon calculations of metal—organic frameworks, npj Computational Materials 11 (1), 125 (2025), DOI: https://doi.org/10.1038/s41524-025-01611-8
• Cockrell, Cillian, Withington, M, Devereux, Harvey L, Elena, Alin M, Todorov, Ilian T, Liu, Zi-Kui, Shang, Shun-Li, McCloy, James S, Bingham, Paul A, Trachenko, Kostya, Thermodynamics and transport in molten chloride salts and their mixtures, Physical Chemistry Chemical Physics 27 (3), 1604–1615 (2025), DOI: https://doi.org/10.1039/D4CP04180A
• Patron, Paola, Martinez, Carolina, Elena, Alin M, Blanchard, Marc, Pinilla, Carlos, Equilibrium isotope fractionation in carbonate minerals: Role of Mg-Ca distribution and thermal effects, Geochimica et Cosmochimica Acta 394, 53–69 (2025), DOI: https://doi.org/10.1016/j.gca.2025.01.031
• Batatia, Ilyes, Lin, Chen, Hart, Joseph, Kasoar, Elliott, Elena, Alin M, Norwood, Sam Walton, Wolf, Thomas, Csányi, Gábor, Cross learning between electronic structure theories for unifying molecular, surface, and inorganic crystal foundation force fields, arXiv preprint arXiv:2510.25380 (2025), URL: https://arxiv.org/abs/2510.25380

2024

• Withington, M, Devereux, HL, Cockrell, Cillian, Elena, AM, Todorov, IT, Liu, ZK, Shang, SL, McCloy, JS, Bingham, PA, Trachenko, K, Viscosity bounds in liquids with different structure and bonding types, Physical Review B 109 (9), 094205 (2024), DOI: https://doi.org/10.1103/PhysRevB.109.094205
• Lora, Alfredo, Patron, Paola, Elena, Alin M, Allan, Neil L, Pinilla, Carlos, Understanding noble gas incorporation in mantle minerals: an atomistic study, Scientific Reports 14 (1), 13493 (2024), DOI: https://doi.org/10.1038/s41598-024-61963-x
• King, James, Lin, Zhipeng, Zanca, Federica, Luo, Hui, Zhang, Linda, Cullen, Patrick, Danaie, Mohsen, Hirscher, Michael, Meloni, Simone, Elena, Alin M, others, Controlling nanocluster growth through nanoconfinement: the effect of the number and nature of metal–organic framework functionalities, Physical Chemistry Chemical Physics 26 (38), 25021–25028 (2024), DOI: https://doi.org/10.1039/D4CP02422B
• Devereux, Harvey L, Withington, Margaret-Ann, Cockrell, Cillian, Trachenko, Kostya, Elena, Alin Marin, Performance of the MACE-MP-0 potential for calculating viscosity in LiF molten salt, arXiv preprint (2024), URL: https://arxiv.org/abs/2410.23679

2023

• Morton, Katie SC, Elena, Alin M, Armstrong, Jeff, O’Malley, Alexander J, Experimental and modeling studies of local and nanoscale para-cresol behavior: a comparison of classical force fields, The Journal of Physical Chemistry A 127 (15), 3305–3316 (2023), DOI: https://doi.org/10.1021/acs.jpca.2c08022
• Crossley-Lewis, Joe, Dunn, Josh, Buda, Corneliu, Sunley, Glenn J, Elena, Alin M, Todorov, Ilian T, Yong, Chin W, Glowacki, David R, Mulholland, Adrian J, Allan, Neil L, Interactive molecular dynamics in virtual reality for modelling materials and catalysts, Journal of Molecular Graphics and Modelling 125, 108606 (2023), DOI: https://doi.org/10.1016/j.jmgm.2023.108606
• Cockrell, C, Dicks, O, Todorov, IT, Elena, AM, Trachenko,K, Fast dynamics and high effective dimensionality of liquid fluidity, Scientific Reports 13, 15664 (2023), DOI: https://doi.org/10.1038/s41598-023-41931-7

2022

• Keal, Thomas W, Elena, Alin-Marin, Sokol, Alexey A, Stoneham, Karen, Probert, Matt IJ, Cucinotta, Clotilde S, Willock, David J, Logsdail, Andrew J, Zen, Andrea, Hasnip, Phil J, others, Materials and molecular modeling at the exascale, Computing in Science & Engineering 24 (1), 36–45 (2022), DOI: https://doi.org/10.1109/MCSE.2022.3141328
• Purton, John A, Elena, Alin M, Teobaldi, Gilberto, Kinetic Monte Carlo modeling of oxide thin film growth, The Journal of chemical physics 156 (21) (2022), DOI: https://doi.org/10.1063/5.0089043

2021

• Guest, Martyn F, Elena, Alin M, Chalk, Aidan BG, DL_POLY-A performance overview analysing, understanding and exploiting available HPC technology, Molecular Simulation 47 (2-3), 194–227 (2021), DOI: https://doi.org/10.1080/08927022.2019.1603380
• Chalk, Aidan BG, Elena, Alin M, Task-Based Parallelism with OpenMP: a case study with DL_POLY_4, Molecular Simulation 47 (2-3), 188–193 (2021), DOI: https://doi.org/10.1080/08927022.2019.1606424
• Diver, Aaron, Dicks, Oliver, Todorov, IT, Elena, AM, Trachenko, Kostya, Radiation damage effects in amorphous zirconolite, Journal of Nuclear Materials 544, 152654 (2021), DOI: https://doi.org/10.1016/j.jnucmat.2020.152654
• Diver, Aaron, Dicks, Oliver, Elena, AM, Todorov, IT, Geisler, Thorstern, Trachenko, Kostya, Radiation damage effects on helium diffusion in zircon, Journal of Materials Research 36 (16), 3239–3247 (2021), DOI: https://doi.org/10.1557/s43578-021-00327-x

2020

• Diver, A, Dicks, O, Elena, AM, Todorov, IT, Trachenko, K, Evolution of amorphous structure under irradiation: zircon case study, Journal of Physics: Condensed Matter 32 (41), 415703 (2020), DOI: https://doi.org/10.1088/1361-648X/ab9f51
• Scivetti, Ivan, Sen, Kakali, Elena, Alin M, Todorov, Ilian, Reactive molecular dynamics at constant pressure via nonreactive force fields: Extending the empirical valence bond method to the isothermal-isobaric ensemble, The Journal of Physical Chemistry A 124 (37), 7585–7597 (2020), DOI: https://doi.org/10.1021/acs.jpca.0c05461
• Oliveira, Micael JT, Papior, Nick, Pouillon, Yann, Blum, Volker, Artacho, Emilio, Caliste, Damien, Corsetti, Fabiano, de Gironcoli, Stefano, Elena, Alin M, Garc'\ia, Alberto, others, The CECAM electronic structure library and the modular software development paradigm, The Journal of chemical physics 153 (2) (2020), DOI: https://doi.org/10.1063/5.0012901

2019

• Koskamp, Janou A, Ruiz-Hernandez, Sergio E, Di Tommaso, Devis, Elena, Alin Marin, De Leeuw, Nora H, Wolthers, Mariette, Reconsidering calcium dehydration as the rate-determining step in calcium mineral growth, The Journal of Physical Chemistry C 123 (44), 26895–26903 (2019), DOI: https://doi.org/10.1021/acs.jpcc.9b06403

2018

• Chalk, A.B.G., Elena, A.M., Task Based Parallelism with OpenMP: A Case Study with DL-POLY-4, Advances in Parallel Computing 32, 497-506 (2018), DOI: https://doi.org/10.3233/978-1-61499-843-3-497

2013

• Elena, Alin Marin, Meloni, Simone, Ciccotti, Giovanni, Equilibrium and rate constants, and reaction mechanism of the HF dissociation in the HF (H2O) 7 cluster by ab initio rare event simulations, The Journal of Physical Chemistry A 117 (49), 13039–13050 (2013), DOI: https://doi.org/10.1021/jp406982h

2009

• Paxton, AT, Todorov, TNb, Elena, AMb, Ring currents in azulene, Chemical Physics Letters 483 (1-3), 154–158 (2009), DOI: https://doi.org/10.1016/j.cplett.2009.10.041

2005

• Elena, Alin M, Meister, Matthias, Automatic generation of matrix element derivatives for tight binding models, Physical Review B—Condensed Matter and Materials Physics 72 (16), 165107 (2005), DOI: https://doi.org/10.1103/PhysRevB.72.165107

Presentations

• talk, A M Elena, IPCC Users’ Group meeting, Dublin, February 25, 2015
• talk, A M Elena, CECAM: Exploiting heterogeneous multi-core and many-core platforms for atomic and molecular simulations, STFC Hartree Centre, Daresbury, UK, September 11, 2014
• poster, A M Elena, S Meloni, G Ciccotti, EU-US HPC Summer School, Dublin.Deprotonation mechanism of (H2O)7HF, June 26, 2012
• poster, A M Elena, S Meloni, G Ciccotti, CECAM: Free-Energy Calculations, École des Ponts et Chaussées, Paris. Deprotonation mechanism of (H2O)7HF, June 6, 2012
• talk, A M Elena, S Meloni, G Ciccotti, Nanoscale Simulators Ireland Meeting, Trinity College Dublin.Deprotonation mechanism of hydrofluoric acid(H2O)7HF cluster by ab-initio rare event simulations, January 13, 2012
• poster, A M Elena, M Meister, CECAM: Programming Parallel Computers, Jülich, Germany. Automatic Generation of Matrix Element Derivatives for Tight Binding Models, January 2006
• talk, M. Elena, M. Bercu, Electron Transfer in Disordered One-dimensional Systems , Annual Scientific Conference, Faculty of Physics, University of Bucharest, May 30, 2003
• talk, M. A. Elena, Mircea Bercu, Simulation of H-H Collision Based on Molecular Dynamics , Annual Scientific Conference, Faculty of Physics, University of Bucharest, May 31, 2002
• talk, V. Barna, A. Elena, D. Nedelcu, Effect of Specimen Thickness on Crystallisation Rate , Annual Scientific Conference, Faculty of Physics, University of Bucharest, May 31, 2002