Publications

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Selected recent publications

  • T. Zarrouk, R. Ibragimova, A.P. Bartók, and M.A. Caro; Experiment-driven atomistic materials modeling: A case study combining X-ray photoelectron spectroscopy and machine learning potentials to infer the structure of oxygen-rich amorphous carbon; J. Am. Chem. Soc., DOI:10.1021/jacs.4c01897. Open Access PDF from the publisher.
  • D. Golze, M. Hirvensalo, P. Hernández-León, A. Aarva, J. Etula, T. Susi, P. Rinke, T. Laurila, and M.A. Caro; Accurate computational prediction of core-electron binding energies in carbon-based materials: A machine-learning model combining density-functional theory and GW. Chem. Mater. 34, 6240 (2022). Link to journal’s website. Open Access PDF from the publisher.
  • M.A. Caro, V.L. Deringer, J. Koskinen, T. Laurila, and G. Csányi; Growth Mechanism and Origin of High sp3 Content in Tetrahedral Amorphous Carbon. Phys. Rev. Lett. 120, 166101 (2018); Link to journal’s website. Open Access PDF from the arXiv.

All peer-reviewed publications

Preprints

[These may be under review elsewhere; feel free to send us feedback on these before they get published!]

  • H. Muhli, T. Ala-Nissila, and M.A. Caro. On-the-fly reparametrization of pairwise dispersion interactions for accurate and efficient molecular dynamics: Phase diagram of white phosphorus. arXiv preprint arXiv:2411.01298.
  • R. Ibragimova, M.S. Kuklin, T. Zarrouk, and M.A. Caro; Unifying the description of hydrocarbons and hydrogenated carbon materials with a chemically reactive machine learning interatomic potential. arXiv preprint arXiv:2409.08194.
  • Y. Wang, Z. Fan, P. Qian, M.A. Caro, and T. Ala-Nissila; Density dependence of thermal conductivity in nanoporous and amorphous carbon with machine-learned molecular dynamics. arXiv preprint arXiv:2408.12390.
  • H. Muhli, T. Ala-Nissila, and M.A. Caro; Atom-wise formulation of the many-body dispersion problem for linear-scaling van der Waals corrections. arXiv preprint arXiv:2407.06409.
  • J. Kang, J. Kloppenburg, J. Sheng, Z. Xu, K. Meinander, H. Jiang, Z.-P. Lv, E.I. Kauppinen, Q. Zhang, X. Chen, O. Ikkala, M.A. Caro, and B. Peng; Anomalous Enhancement of the Electrocatalytic Hydrogen Evolution Reaction in AuPt Nanoclusters. arXiv preprint arXiv:2406.08580.
  • G. Yan, P. Pršlja, G. Chen, J. Kang, Y. Liu, M.A. Caro, X. Chen, X. Zeng, and B. Peng; Syngas conversion to higher alcohols via wood-framed Cu/Co-carbon catalyst. arXiv preprint arXiv:2405.15526.
  • S.K. Natarajan and M.A. Caro; Particle Swarm Based Hyper-Parameter Optimization for Machine Learned Interatomic Potentials. arXiv preprint arXiv:2101.00049.

2024

  • Z. El-Machachi, D. Frantzov, A. Nijamudheen, T. Zarrouk, M.A. Caro, and V.L. Deringer; Accelerated First-Principles Exploration of Structure and Reactivity in Graphene Oxide. Angew. Chem. Int. Ed., e202410088 (2024). Open Access PDF from the publisher.
  • J. Shi, P. Pršlja, B. Jin, M. Suominen, J. Sainio, H. Jiang, N. Han, D. Robertson, J. Košir, M. Caro, and T. Kallio; Experimental and Computational Study Toward Identifying Active Sites of Supported SnOx Nanoparticles for Electrochemical CO2 Reduction Using Machine-Learned Interatomic Potentials. Small 20, 2402190 (2024). Open Access PDF from the publisher.
  • T. Zarrouk, R. Ibragimova, A.P. Bartók, and M.A. Caro; Experiment-driven atomistic materials modeling: A case study combining X-ray photoelectron spectroscopy and machine learning potentials to infer the structure of oxygen-rich amorphous carbon; J. Am. Chem. Soc. 146, 14645 (2024). Open Access PDF from the publisher.
  • P. Hernández-León and M.A. Caro; Cluster-based multidimensional scaling embedding tool for data visualization. Phys. Scr. 99, 066004 (2024). Open Access PDF from the publisher.

2023

  • S. Klawohn, J.P. Darby, J.R. Kermode, G. Csányi, M.A. Caro, and A.P. Bartók; Gaussian approximation potentials: Theory, software implementation and application examples; J. Chem. Phys. 159, 174108 (2023). Link to journal’s website. Open Access PDF from the publisher.
  • G.A. Marchant, M.A. Caro, B. Karasulu, and L.B. Pártay; Exploring the configuration space of elemental carbon with empirical and machine learned interatomic potentials; npj Comput. Mater. 9, 131 (2023). Link to journal’s website. Open Access PDF from the publisher.
  • J.P. Darby, D.P. Kovács, I. Batatia, M.A. Caro, G.L.W. Hart, C. Ortner, and G. Csányi; Tensor-reduced atomic density representations; Phys. Rev. Lett. 131, 028001 (2023). Link to journal’s website. Open Access PDF from the publisher.
  • R. Jana and M.A. Caro; Searching for iron nanoparticles with a general-purpose Gaussian approximation potential; Phys. Rev. B 107, 245421 (2023). Link to journal’s website. Open Access PDF from the arXiv.
  • J. Kloppenburg, L.B. Pártay, H. Jónsson, and M.A. Caro; A general-purpose machine learning Pt interatomic potential for an accurate description of bulk, surfaces and nanoparticles. J. Chem. Phys. 158, 134704 (2023). Link to journal’s website. Open Access PDF from the publisher.
  • M.A. Caro; Machine learning based modeling of disordered elemental semiconductors: understanding the atomic structure of a-Si and a-C. Semicond. Sci. Technol. 38, 043001(2023). Link to journal’s website. Open Access PDF from the publisher.
  • Y. Wang, Z. Fan, P. Qian, M.A. Caro, and T. Ala-Nissila; Quantum-corrected thickness-dependent thermal conductivity in amorphous silicon predicted by machine-learning molecular dynamics simulations. Phys. Rev. B 107, 054303 (2023). Link to journal’s website. Open Access PDF from the arXiv.

2022

  • D. Golze, M. Hirvensalo, P. Hernández-León, A. Aarva, J. Etula, T. Susi, P. Rinke, T. Laurila, and M.A. Caro; Accurate computational prediction of core-electron binding energies in carbon-based materials: A machine-learning model combining density-functional theory and GW. Chem. Mater. 34, 6240 (2022). Link to journal’s website. Open Access PDF from the publisher.
  • J. Kloppenburg, A. Pedersen, K. Laasonen, M.A. Caro, and H. Jónsson; Reassignment of magic numbers for icosahedral Au clusters: 310, 564, 928 and 1426. Nanoscale 14, 9053 (2022). Link to journal’s website. Open Access PDF from the arXiv.
  • V. Korpelin, T. Kiljunen, M.M. Melander, M.A. Caro, H.H. Kristoffersen, N. Mammen, V. Apaja, and K. Honkala; Addressing Dynamics at Catalytic Heterogeneous Interfaces with DFT-MD: Anomalous Temperature Distributions from Commonly Used Thermostats. J. Phys. Chem. Lett. 13, 2644 (2022). Link to journal’s website. Open Access PDF from the publisher.
  • Y. Wang, Z. Fan, P. Qian, T. Ala-Nissila, and M.A. Caro; Structure and Pore Size Distribution in Nanoporous Carbon. Chem. Mater. 34, 617 (2022). Link to journal’s website. Open Access PDF from the publisher.

2021

  • J. Etula, N. Wester, T. Liljeström, S. Sainio, T. Palomäki, K. Arstila, T. Sajavaara, J. Koskinen, M.A. Caro, and T. Laurila; What Determines the Electrochemical Properties of Nitrogenated Amorphous Carbon Thin Films? Chem. Mater. 33, 6813 (2021). Link to journal’s website. Open Access PDF from the publisher.
  • A. Aarva, S. Sainio, V.L. Deringer, M.A. Caro, and T. Laurila; X-ray Spectroscopy Fingerprints of Pristine and Functionalized Graphene. J. Phys. Chem. C 125, 18234 (2021). Link to journal’s website. Open Access PDF from the publisher.
  • E. Leppänen, A. Aarva, S. Sainio, M.A. Caro, and T. Laurila; Connection between the physicochemical characteristics of amorphous carbon thin films and their electrochemical properties. J. Phys. Condens. Matter 33, 434002 (2021). Link to journal’s website.
  • H. Muhli, X. Chen, A.P. Bartók, P. Hernández-León, G. Csányi, T. Ala-Nissila, and M.A. Caro; Machine learning force fields based on local parametrization of dispersion interactions: Application to the phase diagram of C60. Phys. Rev. B 104, 054106 (2021). Link to journal’s website. Open Access PDF from the arXiv.
  • E. Österlund, G. Ross, M.A. Caro, M. Paulasto-Kröckel, A. Hollmann, M. Klaus, M. Meixner, C. Genzel, P. Koppinen, T. Pensala, A. Žukauskaitė, and M. Trebala; Stability and residual stresses of sputtered wurtzite AlScN thin films. Phys. Rev. Materials 5, 035001 (2021); Link to journal’s website. Open Access PDF from the publisher.

2020

  • S. Sainio, N. Wester, A. Aarva, C.J. Titus, D. Nordlund, E.I. Kauppinen, E. Leppänen, T. Palomäki, J.E. Koehne, O. Pitkänen, K. Kordas, M. Kim, H. Lipsanen, M. Mozetič, M.A. Caro, M. Meyyappan, J. Koskinen, and T. Laurila; Trends in Carbon, Oxygen and Nitrogen Core in the Xray Absorption Spectroscopy of Carbon Nanomaterials: A Guide for the Perplexed. J. Phys. Chem. C (2020); Link to journal’s website. Open Access PDF from the publisher.
  • M.A. Caro, G. Csányi, T. Laurila, and V.L. Deringer; Machine learning driven simulated deposition of carbon films: from low-density to diamondlike amorphous carbon. Phys. Rev. B 102, 174201 (2020); Link to journal’s website. Open Access PDF from the arXiv.
  • V.L. Deringer, M.A. Caro, and G. Csányi. A general-purpose machine-learning force field for bulk and nanostructured phosphorus. Nature Comms. 11, 5461 (2020); Link to journal’s website. Open Access PDF from the publisher.
  • O. Marquardt, M.A. Caro, T. Koprucki, P. Mathé, and M. Willatzen; Multiband k⋅p model and fitting scheme for ab initio based electronic structure parameters for wurtzite GaAs. Phys. Rev. B 101, 235147 (2020); Link to journal’s website. Open Access PDF from the Wierstrass Institute.

2019

  • A. Aarva, V.L. Deringer, S. Sainio, T. Laurila, and M.A. Caro; Understanding X-ray Spectroscopy of Carbonaceous Materials by Combining Experiments, Density Functional Theory, and Machine Learning. Part II: Quantitative Fitting of Spectra. Chem. Mater. 31, 9243 (2019); Link to journal’s website. Open Access PDF from the publisher.
  • A. Aarva, V.L. Deringer, S. Sainio, T. Laurila, and M.A. Caro; Understanding X-ray Spectroscopy of Carbonaceous Materials by Combining Experiments, Density Functional Theory, and Machine Learning. Part I: Fingerprint Spectra. Chem. Mater. 31, 9256 (2019); Link to journal’s website. Open Access PDF from the publisher.
  • D.S.P. Tanner, M.A. Caro, S. Schulz, and E.P. O’Reilly; Fully analytic valence force field model for the elastic and inner elastic properties of diamond and zincblende crystals. Phys. Rev. B 100, 094112 (2019); Link to journal’s website. Open Access PDF from the arXiv.
  • V.L. Deringer, M.A. Caro, and G. Csányi; Machine Learning Interatomic Potentials as Emerging Tools for Materials Science; Adv. Mater., 1902765 (2019); Link to journal’s website.
  • M.A. Caro; Optimizing many-body atomic descriptors for enhanced computational performance of machine learning based interatomic potentials. Phys. Rev. B 100, 024112 (2019); Link to journal’s website. Open Access PDF from the arXiv.
  • T. Palomäki, M.A. Caro, N. Wester, S. Sainio, J. Etula, L.‐S. Johansson, J.G. Han, J. Koskinen, and T. Laurila.; Effect of Power Density on the Electrochemical Properties of Undoped Amorphous Carbon (a‐C) Thin Films. Electroanal. 31, 746 (2019); Link to journal’s website.
  • D.S.P. Tanner, M.A. Caro, S. Schulz, and E.P. O’Reilly; Hybrid functional study of nonlinear elasticity and internal strain in zinc-blende III-V materials; Phys. Rev. Materials 3, 013604 (2019). Link to journal’s website. Open Access PDF from the arXiv.

2018

Chem. Mater. Vol. 30, Issue 21 cover.
  • M.A. Caro, A. Aarva, V.L. Deringer, G. Csányi, and T. Laurila; Reactivity of Amorphous Carbon Surfaces: Rationalizing the Role of Structural Motifs in Functionalization Using Machine Learning; Chem. Mater. 30, 7446 (2018); Link to journal’s website. Open Access PDF from the publisher.
  • V.L. Deringer, M.A. Caro, R. Jana, A. Aarva, S.R. Elliott, T. Laurila, G. Csányi, and L. Pastewka; Computational Surface Chemistry of Tetrahedral Amorphous Carbon by Combining Machine Learning and Density Functional Theory; Chem. Mater. 30, 7438 (2018); Link to journal’s website.
  • M.A. Caro, V.L. Deringer, J. Koskinen, T. Laurila, and G. Csányi; Growth Mechanism and Origin of High sp3 Content in Tetrahedral Amorphous Carbon; Phys. Rev. Lett. 120, 166101 (2018); Link to journal’s website. Open Access PDF from the arXiv.

2017

  • M.A. Caro, O. Lopez-Acevedo, and T. Laurila; Redox Potentials from Ab Initio Molecular Dynamics and Explicit Entropy Calculations: Application to Transition Metals in Aqueous Solution; J. Chem. Theory Comput. 13, 3432 (2017). Link to journal’s website.
  • A. Aarva, T. Laurila, and M.A. Caro; Doping as a means to probe the potential dependence of dopamine adsorption on carbon-based surfaces: A first-principles study; J. Chem. Phys. 146, 234704 (2017). Link to journal’s website.
  • T. Laurila, S. Sainio, and M.A. Caro; Hybrid carbon based nanomaterials for electrochemical detection of biomolecules; Prog. Mater. Sci. 88, 499 (2017). Link to journal’s website.
  • T. Palomäki, N. Wester, M.A. Caro, S. Sainio, V. Protopopova, J. Koskinen, T. Laurila; Electron transport determines the electrochemical properties of tetrahedral amorphous carbon (ta-C) thin films; Electrochim. acta 225, 1 (2017). Link to journal’s website.

2016

  • M.A. Caro, T. Laurila, and O. Lopez-Acevedo; Accurate schemes for calculation of thermodynamic properties of liquid mixtures from molecular dynamics simulations; J. Chem. Phys. 145, 244504 (2016). Link to journal’s website.
  • S. Schulz, D.S.P. Tanner, E.P. O’Reilly, M.A. Caro, F. Tang, J.T. Griffiths, F. Oehler, M.J. Kappers, R.A. Oliver, C.J. Humphreys, D. Sutherland, M.J. Davies and P. Dawson; Theoretical and experimental analysis of the photoluminescence and photoluminescence excitation spectroscopy spectra of m-plane InGaN/GaN quantum wells; Appl. Phys. Lett. 109, 223102 (2016). Link to journal’s website.
  • D.S.P. Tanner, M.A. Caro, E.P. O’Reilly, S. Schulz; Random alloy fluctuations and structural inhomogeneities in c-plane InxGa1-xN quantum wells: theory of ground and excited electron and hole states; RSC Advances 6, 64513 (2016). Link to journal’s website.
  • S. Sainio, D. Nordlund, M.A. Caro, R.P. Gandhiraman, J.E. Koehne, N. Wester, J. Koskinen, M. Meyyappan, and T. Laurila; Correlation Between sp3-to-sp2 Ratio and Surface Oxygen Functionalities in Tetrahedral Amorphous Carbon (ta-C) Thin Film Electrodes and Implications of Their Electrochemical Properties; J. Phys. Chem. C 120, 829 (2016). Link to journal’s website.
  • D.P. Tanner, M.A. Caro, E.P. O’Reilly, and S. Schulz; Atomistic analysis of the electronic structure of m-plane InGaN/GaN quantum wells: Carrier localization effects in ground and excited states due to random alloy fluctuations; Phys. Stat. Sol. B 253, 853 (2016). Link to journal’s website.
  • S. Sainio, H. Jiang, M.A. Caro, J. Koehne, O. Lopez-Acevedo, J. Koskinen, M. Meyyappan, T. Laurila; Structural morphology of carbon nanofibers grown on different substrates; Carbon 98, 343 (2016). Link to journal’s website.

2015

  • S. Schulz, D.P. Tanner, E.P. O’Reilly, M.A. Caro, T.L. Martin, P.A.J. Bagot, M.P. Moody, F. Tang, J.T. Griffiths, F. Oehler, M.J. Kappers, R.A. Oliver, C.J. Humphreys, D. Sutherland, M.J. Davies, P. Dawson; Structural, electronic and optical properties of m-plane InGaN/GaN quantum wells: Insights from experiment and atomistic theory; Phys. Rev. B 92, 235419 (2015). Link to journal’s website.
  • M.A. Caro, S. Zhang, T. Riekkinen, M. Ylilammi, M.A. Moram, O. Lopez-Acevedo, J. Molarius, and T. Laurila; Piezoelectric coefficients and spontaneous polarization of ScAlN; J. Phys.: Condens. Matter 27, 245901 (2015). Link to journal’s website.
  • L. Espinosa Leal, A. Karpenko, M.A. Caro and O. Lopez-Acevedo; Optimizing a parametrized Thomas-Fermi-Dirac-Weizsäcker functional for atoms; Phys. Chem. Chem. Phys. 17, 31463 (2015). Link to journal’s website.
  • S. Schulz, O. Marquardt, C. Coughlan, M.A. Caro, O. Brandt, and E.P. O’Reilly; Atomistic description of wave function localization effects in InxGa1-xN alloys and quantum wells; SPIE OPTO, 93570C (2015). Link to journal’s website.
  • V. Protopopova, N. Wester, M.A. Caro, P.G. Gabdullin, T. Palomäki, T. Laurila, and J. Koskinen; Ultrathin undoped tetrahedral amorphous carbon films: Thickness dependence of the electronic structure and implications to electrochemical behaviour; Phys. Chem. Chem. Phys. 17, 9020 (2015). Link to journal’s website.
  • M.A. Caro, S. Schulz, and E.P. O’Reilly; Origin of nonlinear piezoelectricity in III-V semiconductors: Internal strain and bond ionicity from hybrid-functional density functional theory; Phys. Rev. B 91, 075203 (2015). Link to journal’s website.
  • S. Schulz, M.A. Caro, C. Coughlan, and E.P. O’Reilly; Atomistic analysis of the impact of alloy and well-width fluctuations on the electronic and optical properties of InGaN/GaN quantum wells; Phys. Rev. B 91, 035439 (2015). Link to journal’s website.
  • M.A. Caro, J. Määttä, O. Lopez-Acevedo, and T. Laurila; Energy band alignment and electronic states of amorphous carbon surfaces in vacuo and in aqueous environment; J. Appl. Phys. 117, 034502 (2015). Link to journal’s website.
  • C. Coughlan, S. Schulz, M.A. Caro, and E.P. O’Reilly; Band gap bowing and optical polarization switching in Al1−xGaxN alloys; Phys. Stat. Sol. B 252, 879 (2015). Link to journal’s website.

2014

  • J. Lehtomäki, I. Makkonen, M.A. Caro, A. Harju, and O. Lopez-Acevedo; Orbital-free density functional theory implementation with the projector augmented-wave method; J. Chem. Phys. 141, 234102 (2014). Link to journal’s website.
  • M.A. Caro, R. Zoubkoff, O. Lopez-Acevedo, and T. Laurila; Atomic and electronic structure of tetrahedral amorphous carbon surfaces from density functional theory: Properties and simulation strategies; Carbon 77, 1168 (2014). Link to journal’s website. [See also Corrigendum, Carbon 82, 612 (2015).]
  • S. Schulz, M.A. Caro, and E.P. O’Reilly; Impact of cation-based localized electronic states on the conduction and valence band structure of Al1-xInxN alloys; Appl. Phys. Lett. 104, 172102 (2014). Link to journal’s website.
  • S. Schulz, M.A. Caro, and E. P. O’Reilly; Nonpolar GaN quantum dots: Impact of dot size and shape on the electron and hole wave function overlap; Phys. Stat. Sol. C 11, 762 (2014). Link to journal’s website.
  • N. Deepak, M.A. Caro, L. Keeney, M.E. Pemble, and R.W. Whatmore; Interesting Evidence for Template-Induced Ferroelectric Behavior in Ultra-Thin Titanium Dioxide Films Grown on (110) Neodymium Gallium Oxide Substrates; Adv. Funct. Mater. 24, 2844 (2014). Link to journal’s website.

2013

  • M.A. Caro, S. Schulz, and E. P. O’Reilly; Theory of local electric polarization and its relation to internal strain: Impact on polarization potential and electronic properties of group-III nitrides; Phys. Rev. B 88, 214103 (2013). Link to journal’s website.
  • S. Schulz, M.A. Caro, L.T. Tan, P.J. Parbrook, R.W. Martin, and E.P. O’Reilly; Composition-dependent band gap and band-edge bowing in AlInN: A combined theoretical and experimental study; Appl. Phys. Express 6, 121001 (2013). Link to journal’s website.
  • M.A. Caro, S. Schulz and E.P. O’Reilly; Comparison of stress and total energy methods for calculation of elastic properties of semiconductors; J. Phys.: Condens. Matter 25, 025803 (2013). Link to journal’s website.

2012

  • S. Schulz, M.A. Caro, and E.P. O’Reilly; Prediction of strong ground state electron and hole wave function spatial overlap in nonpolar GaN/AlN quantum dots; Appl. Phys. Lett. 101, 113107 (2012). Link to journal’s website.
  • M.A. Caro, S. Schulz, and E. P. O’Reilly; Hybrid functional study of the elastic and structural properties of wurtzite and zinc-blende group-III nitrides; Phys. Rev. B 86, 014117 (2012). Link to journal’s website. [See also Erratum, Phys. Rev. B 86 099901(E) (2012).]
  • M.A. Caro, S. Schulz, and E.P. O’Reilly; Effect of alloy fluctuations on the local polarization in nitride nanostructures; Phys. Stat. Sol. B 249, 526 (2012). Link to journal’s website.
  • S. Schulz, M.A. Caro, E.P. O’Reilly, and O. Marquardt; Piezoelectric properties of zinc blende quantum dots; Phys. Stat. Sol. B 249, 521 (2012). Link to journal’s website.
  • M.A. Caro, S. Schulz, S.B. Healy, and E.P. O’Reilly; Built‐in field control in nitride nanostructures operating in the UV; Phys. Stat. Sol. C 9, 838 (2012). Link to journal’s website.

2011

  • S. Schulz, M.A. Caro, E.P. O’Reilly, and O. Marquardt; Symmetry-adapted calculations of strain and polarization fields in (111)-oriented zinc-blende quantum dots; Phys. Rev. B 84, 125312 (2011). Link to journal’s website.
  • M.A. Caro, S. Schulz, S.B. Healy, and E.P. O’Reilly; Built-in field control in alloyed c-plane III-N quantum dots and wells; J. Appl. Phys. 109, 084110 (2011). Link to journal’s website.