# Group Publications

*Auto-generated via ORCID Public API*
*Last updated: 2026-10-08*

## 2026

- **A budget-dependent crossover between coverage-and response-based training-set selection for machine-learned interatomic potentials** *arXiv preprint arXiv:2609.05877*.
- **[A strategic roadmap for an atomistic machine-learning ecosystem](https://arxiv.org/abs/2609.39090)** *arXiv preprint arxiv: 2609.39090*.
- **An Efficient On-the-Fly Nonadiabatic Coupling Framework Integrated into CP2K** *The Journal of Physical Chemistry Letters*.
- **[Automatic generation of input files with optimised k-point meshes for Quantum ESPRESSO self-consistent field single-point total energy calculations](https://doi.org/10.1039/d5dd00565e)** *Digital Discovery*. [DOI: 10.1039/d5dd00565e](https://doi.org/10.1039/d5dd00565e)
- **[Bond, orbital and spin order in d4/d6/d7 perovskite oxides: successes and limitations of foundation interatomic potentials](https://arxiv.org/abs/2607.08351)** *arxiv.org/abs/2607.08351*.
- **[Data-driven Design of Metal-Organic Frameworks with Tunable Negative Thermal Expansion](https://arxiv.org/abs/2607.18594)** *arXiv preprint arXiv:2607.18594*.
- **[DL_POLY 5: Calculation of system properties on the fly for very large systems via massive parallelism](https://www.webofscience.com/wos/woscc/full-record/WOS:001724640900001)** *COMPUTER PHYSICS COMMUNICATIONS*.
- **Fine-tuning MLIP foundation models: strategies for accuracy and transferability** *arXiv preprint arXiv:2606.12704*.
- **[Functionalized MOFs for Subnanometric Control of Pd Speciation for Selective Hydrogenation of Butadiene](https://doi.org/10.1021/acsanm.6c00899)** *ACS Applied Nano Materials*. [DOI: 10.1021/acsanm.6c00899](https://doi.org/10.1021/acsanm.6c00899)
- **[High-Pressure Inelastic Neutron Spectroscopy: Experimental Validation of Machine-Learned Interatomic Potential Energy Landscapes](https://doi.org/10.1021/acs.jpclett.6c00720)** *The Journal of Physical Chemistry Letters*. [DOI: 10.1021/acs.jpclett.6c00720](https://doi.org/10.1021/acs.jpclett.6c00720)
- **[Identify the switching of VO 3 and VO 4 and its effect on ferroelectric hafnia](https://doi.org/10.1103/2j8c-3z3h)** *Physical Review B*. [DOI: 10.1103/2j8c-3z3h](https://doi.org/10.1103/2j8c-3z3h)
- **[MACE-POLAR-1: A Polarisable Electrostatic Foundation Model for Molecular Chemistry](https://doi.org/10.48550/arxiv.2602.19411)** [DOI: 10.48550/arxiv.2602.19411](https://doi.org/10.48550/arxiv.2602.19411)
- **[Opposite impact of thermal expansion and phonon anharmonicity on the phonon-limited resistivity of elemental metals from first principles](https://doi.org/10.1103/yk57-bt6t)** *Physical Review B*. [DOI: 10.1103/yk57-bt6t](https://doi.org/10.1103/yk57-bt6t)
- **Scalar-pathway fidelity improves physical accuracy in short-range equivariant interatomic potentials** *arXiv preprint arXiv:2606.15892*.
- **Scientific applications of quantum computing: challenges and opportunities** *arXiv preprint arXiv:2608.16568*.
- **uMOF: A Universal Database, Benchmark, and Machine Learning Interatomic Potentials for Metal-Organic Frameworks** *arXiv preprint arXiv:2608.28100*.

## 2025

- **[A foundation model for atomistic materials chemistry](https://doi.org/10.1063/5.0297006)** *The Journal of Chemical Physics*. [DOI: 10.1063/5.0297006](https://doi.org/10.1063/5.0297006)
- **[Cross Learning between Electronic Structure Theories for Unifying Molecular, Surface, and Inorganic Crystal Foundation Force Fields](https://doi.org/10.48550/arxiv.2510.25380)** [DOI: 10.48550/arxiv.2510.25380](https://doi.org/10.48550/arxiv.2510.25380)
- **[Equilibrium isotope fractionation in carbonate minerals: Role of Mg-Ca distribution and thermal effects](https://doi.org/10.1016/j.gca.2025.01.031)** *Geochimica et Cosmochimica Acta*. [DOI: 10.1016/j.gca.2025.01.031](https://doi.org/10.1016/j.gca.2025.01.031)
- **[FTorch - lowering the technical barrier of incorporating ML into Fortran models](https://doi.org/10.5194/egusphere-egu24-17852)** [DOI: 10.5194/egusphere-egu24-17852](https://doi.org/10.5194/egusphere-egu24-17852)
- **[FTorch: a library for coupling PyTorch models to Fortran](https://doi.org/10.21105/joss.07602)** *Journal of Open Source Software*. [DOI: 10.21105/joss.07602](https://doi.org/10.21105/joss.07602)
- **[Impact of anharmonicity on the carrier mobility of the Pb-free CsSnBr 3 perovskite](https://doi.org/10.1103/yssy-5t2v)** *Physical Review B*. [DOI: 10.1103/yssy-5t2v](https://doi.org/10.1103/yssy-5t2v)
- **[Machine learned potential for high-throughput phonon calculations of metal—organic frameworks](https://doi.org/10.1038/s41524-025-01611-8)** *Npj Computational Materials*. [DOI: 10.1038/s41524-025-01611-8](https://doi.org/10.1038/s41524-025-01611-8)
- **[Modelling silica using MACE-MP machine learnt interatomic potentials](https://doi.org/10.1039/d5cp01882j)** *Physical Chemistry Chemical Physics Pccp*. [DOI: 10.1039/d5cp01882j](https://doi.org/10.1039/d5cp01882j)
- **[Thermal Conductivity and Thermal Diffusivity of Molten Salts: Insights from Molecular Dynamics Simulations and Fundamental Bounds](https://doi.org/10.1021/acs.jpcb.4c07565)** *The Journal of Physical Chemistry B*. [DOI: 10.1021/acs.jpcb.4c07565](https://doi.org/10.1021/acs.jpcb.4c07565)
- **[Thermodynamics and transport in molten chloride salts and their mixtures](https://doi.org/10.48550/arxiv.2501.01971)** *Physical Chemistry Chemical Physics*. [DOI: 10.48550/arxiv.2501.01971](https://doi.org/10.48550/arxiv.2501.01971)
- **[Tools and techniques for modular, portable (Machine Learning) parameterisations](https://doi.org/10.5194/egusphere-egu24-18057)** [DOI: 10.5194/egusphere-egu24-18057](https://doi.org/10.5194/egusphere-egu24-18057)

## 2024

- **[Controlling nanocluster growth through nanoconfinement: the effect of the number and nature of metal-organic framework functionalities](https://doi.org/10.1039/d4cp02422b)** *Physical Chemistry Chemical Physics*. [DOI: 10.1039/d4cp02422b](https://doi.org/10.1039/d4cp02422b)
- **[Performance of the MACE-MP-0 potential for calculating viscosity in LiF molten salt.](https://doi.org/10.48550/arxiv.2410.23679)** *arXiv*. [DOI: 10.48550/arxiv.2410.23679](https://doi.org/10.48550/arxiv.2410.23679)
- **[Understanding noble gas incorporation in mantle minerals: an atomistic study](https://doi.org/10.1038/s41598-024-61963-x)** *Scientific Reports*. [DOI: 10.1038/s41598-024-61963-x](https://doi.org/10.1038/s41598-024-61963-x)
- **[Viscosity bounds in liquids with different structure and bonding types](https://doi.org/10.1103/physrevb.109.094205)** *Arxiv*. [DOI: 10.1103/physrevb.109.094205](https://doi.org/10.1103/physrevb.109.094205)

## 2023

- **[Experimental and Modeling Studies of Local and Nanoscale para-Cresol Behavior: A Comparison of Classical Force Fields](https://doi.org/10.1021/acs.jpca.2c08022)** *Journal of Physical Chemistry A*. [DOI: 10.1021/acs.jpca.2c08022](https://doi.org/10.1021/acs.jpca.2c08022)
- **[Fast dynamics and high effective dimensionality of liquid fluidity](https://doi.org/10.48550/arxiv.2304.11909)** *arXiv*. [DOI: 10.48550/arxiv.2304.11909](https://doi.org/10.48550/arxiv.2304.11909)
- **[Interactive molecular dynamics in virtual reality for modelling materials and catalysts](https://doi.org/10.1016/j.jmgm.2023.108606)** *Journal of Molecular Graphics and Modelling*. [DOI: 10.1016/j.jmgm.2023.108606](https://doi.org/10.1016/j.jmgm.2023.108606)
- **[Matter-antimatter rearrangements using the R-matrix method](https://doi.org/10.3389/fphy.2023.1187537)** *Frontiers in Physics*. [DOI: 10.3389/fphy.2023.1187537](https://doi.org/10.3389/fphy.2023.1187537)
- **[Tuning octahedral tilting by doping to prevent detrimental phase transition and extend carrier lifetime in organometallic perovskites](https://doi.org/10.1021/jacs.2c13593)** *Journal of the American Chemical Society*. [DOI: 10.1021/jacs.2c13593](https://doi.org/10.1021/jacs.2c13593)

## 2022

- **[Kinetic Monte Carlo modeling of oxide thin film growth](https://doi.org/10.1063/5.0089043)** *Journal of Chemical Physics*. [DOI: 10.1063/5.0089043](https://doi.org/10.1063/5.0089043)
- **[Materials and Molecular Modeling at the Exascale](https://doi.org/10.1109/mcse.2022.3141328)** *Computing in Science and Engineering*. [DOI: 10.1109/mcse.2022.3141328](https://doi.org/10.1109/mcse.2022.3141328)
- **The role of thermal fluctuations and vibrational entropy: A theoretical insight into the $δ$-to-$α$ transition of FAPbI3** *The Journal of Physical Chemistry Letters*.

## 2021

- **[DL_POLY - A performance overview analysing, understanding and exploiting available HPC technology](https://doi.org/10.1080/08927022.2019.1603380)** *Molecular Simulation*. [DOI: 10.1080/08927022.2019.1603380](https://doi.org/10.1080/08927022.2019.1603380)
- **[Radiation damage effects in amorphous zirconolite](https://doi.org/10.1016/j.jnucmat.2020.152654)** *Journal of Nuclear Materials*. [DOI: 10.1016/j.jnucmat.2020.152654](https://doi.org/10.1016/j.jnucmat.2020.152654)
- **[Radiation damage effects on Helium diffusion in zircon](https://doi.org/10.48550/arxiv.2104.12599)** *arXiv*. [DOI: 10.48550/arxiv.2104.12599](https://doi.org/10.48550/arxiv.2104.12599)
- **[Similar patterns of tropical precipitation and circulation changes under solar and greenhouse gas forcing](https://doi.org/10.1088/1748-9326/ac28b1)** *Environmental Research Letters*. [DOI: 10.1088/1748-9326/ac28b1](https://doi.org/10.1088/1748-9326/ac28b1)
- **[Task-Based Parallelism with OpenMP: a case study with DL_POLY_4](https://doi.org/10.1080/08927022.2019.1606424)** *Molecular Simulation*. [DOI: 10.1080/08927022.2019.1606424](https://doi.org/10.1080/08927022.2019.1606424)

## 2020

- **[Evolution of amorphous structure under irradiation: Zircon case study](https://doi.org/10.1088/1361-648x/ab9f51)** *Journal of Physics Condensed Matter*. [DOI: 10.1088/1361-648x/ab9f51](https://doi.org/10.1088/1361-648x/ab9f51)
- **[Reactive Molecular Dynamics at Constant Pressure via Nonreactive Force Fields: Extending the Empirical Valence Bond Method to the Isothermal-Isobaric Ensemble](https://doi.org/10.1021/acs.jpca.0c05461)** *Journal of Physical Chemistry A*. [DOI: 10.1021/acs.jpca.0c05461](https://doi.org/10.1021/acs.jpca.0c05461)
- **[Subnano ruthenium species anchored on tin dioxide surface for efficient alkaline hydrogen evolution reaction](https://doi.org/10.1016/j.xcrp.2020.100026)** *Cell Reports Physical Science*. [DOI: 10.1016/j.xcrp.2020.100026](https://doi.org/10.1016/j.xcrp.2020.100026)
- **[The CECAM electronic structure library and the modular software development paradigm](https://doi.org/10.1063/5.0012901)** *Journal of Chemical Physics*. [DOI: 10.1063/5.0012901](https://doi.org/10.1063/5.0012901)

## 2019

- **[A nanopump for low-temperature and efficient solar water evaporation](https://doi.org/10.1039/c9ta09281a)** *Journal of Materials Chemistry A*. [DOI: 10.1039/c9ta09281a](https://doi.org/10.1039/c9ta09281a)
- **[Rational design of ultrasmall Au nanoparticles on Fe via galvanic replacement under- 60° C for efficient methanol oxidation reaction catalyst](https://doi.org/10.1021/acsaem.8b01494)** *ACS Applied Energy Materials*. [DOI: 10.1021/acsaem.8b01494](https://doi.org/10.1021/acsaem.8b01494)
- **[Reconsidering Calcium Dehydration as the Rate-Determining Step in Calcium Mineral Growth](https://doi.org/10.1021/acs.jpcc.9b06403)** *Journal of Physical Chemistry C*. [DOI: 10.1021/acs.jpcc.9b06403](https://doi.org/10.1021/acs.jpcc.9b06403)
- **Theoretical and experimental design of Pt-Co (OH) 2 electrocatalyst for efficient HER performance in alkaline solution** *Progress in Natural Science: Materials International*.

## 2018

- **Charge-transfer-promoted high oxygen evolution activity of Co@ Co9S8 core--shell nanochains** *ACS applied materials & interfaces*.
- **Improved Electrocatalytic Performance in Overall Water Splitting with Rational Design of Hierarchical Co3O4@ NiFe Layered Double Hydroxide Core-Shell Nanostructure** *ChemElectroChem*.
- **[Task Based Parallelism with OpenMP: A Case Study with DL-POLY-4](https://doi.org/10.3233/978-1-61499-843-3-497)** *Advances in Parallel Computing*. [DOI: 10.3233/978-1-61499-843-3-497](https://doi.org/10.3233/978-1-61499-843-3-497)
- **Well-dispersed ruthenium in mesoporous crystal TiO2 as an advanced electrocatalyst for hydrogen evolution reaction** *Journal of the American Chemical Society*.

## 2015

- **[Near-infrared light manipulated chemoselective reductions enabled by an upconversional supersandwich nanostructure](https://doi.org/10.1021/acsami.5b05633)** *ACS Applied Materials & Interfaces*. [DOI: 10.1021/acsami.5b05633](https://doi.org/10.1021/acsami.5b05633)

## 2013

- **[Equilibrium and rate constants, and reaction mechanism of the HF dissociation in the HF(H2O)7 cluster by ab initio rare event simulations](https://doi.org/10.1021/jp406982h)** *Journal of Physical Chemistry A*. [DOI: 10.1021/jp406982h](https://doi.org/10.1021/jp406982h)

## 2009

- **[Ring currents in azulene](https://doi.org/10.1016/j.cplett.2009.10.041)** *Chemical Physics Letters*. [DOI: 10.1016/j.cplett.2009.10.041](https://doi.org/10.1016/j.cplett.2009.10.041)

## 2005

- **[Automatic generation of matrix element derivatives for tight binding models](https://doi.org/10.1103/physrevb.72.165107)** *Physical Review B - Condensed Matter and Materials Physics*. [DOI: 10.1103/physrevb.72.165107](https://doi.org/10.1103/physrevb.72.165107)

---

Copyright (c) 2026, Alin M. Elena and contributors. Released under the [BSD 3-Clause License](LICENSE).