Miguel Caro

2025

Atom-wise formulation of the many-body dispersion problem for linear-scaling van der Waals corrections

Muhli, H., Ala-Nissila, T. & Caro, M. A., 3 Feb 2025, In: Physical Review B. 111, 5, p. 1-21 21 p., 054103.

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Syngas Conversion to Higher Alcohols via Wood-Framed Cu/Co-Carbon Catalyst

Yan, G., Pršlja, P., Chen, G., Kang, J., Liu, Y., Caro, M. A., Chen, X., Zeng, X. & Peng, B., 27 Jan 2025, In: ACS Catalysis. 15, 3, p. 2492-2503 12 p.

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2024

Accelerated First-Principles Exploration of Structure and Reactivity in Graphene Oxide

El-Machachi, Z., Frantzov, D., Nijamudheen, A., Zarrouk, T., Caro, M. A. & Deringer, V. L., 20 Dec 2024, In: Angewandte Chemie - International Edition. 63, 52, 6 p., e202410088.

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1 Citation (Scopus)

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Cluster-based multidimensional scaling embedding tool for data visualization

Hernandez Leon, P. & Caro, M. A., 9 May 2024, In: Physica Scripta . 99, 6, 20 p., 066004.

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1 Citation (Scopus)

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Experimental and Computational Study Toward Identifying Active Sites of Supported SnO_x Nanoparticles for Electrochemical CO₂ Reduction Using Machine-Learned Interatomic Potentials

Shi, J., Pršlja, P., Jin, B., Suominen, M., Sainio, J., Jiang, H., Han, N., Robertson, D., Košir, J., Caro, M. & Kallio, T., 3 Oct 2024, In: Small. 20, 40, 11 p., 2402190.

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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

Zarrouk, T., Ibragimova, R., Bartók, A. P. & Caro, M. A., 29 May 2024, In: Journal of the American Chemical Society. 146, 21, p. 14645-14659 15 p.

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9 Citations (Scopus)

20 Downloads (Pure)

2023

A general-purpose machine learning Pt interatomic potential for an accurate description of bulk, surfaces, and nanoparticles

Kloppenburg, J., Pártay, L. B., Jónsson, H. & Caro, M. A., 7 Apr 2023, In: The Journal of chemical physics. 158, 13, 9 p., 134704.

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12 Citations (Scopus)

83 Downloads (Pure)

Exploring the configuration space of elemental carbon with empirical and machine learned interatomic potentials

Marchant, G. A., Caro, M. A., Karasulu, B. & Pártay, L. B., 27 Jul 2023, In: npj Computational Materials. 9, 1, 12 p., 131.

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13 Citations (Scopus)

47 Downloads (Pure)

Gaussian approximation potentials: Theory, software implementation and application examples

Klawohn, S., Darby, J. P., Kermode, J. R., Csányi, G., Caro, M. A. & Bartók, A. P., 7 Nov 2023, In: Journal of Chemical Physics. 159, 17, 18 p., 174108.

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21 Citations (Scopus)

248 Downloads (Pure)

Quantum-corrected thickness-dependent thermal conductivity in amorphous silicon predicted by machine learning molecular dynamics simulations

Wang, Y., Fan, Z., Qian, P., Caro, M. A. & Ala-Nissila, T., 1 Feb 2023, In: Physical Review B. 107, 5, p. 1-10 10 p., 054303.

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40 Citations (Scopus)

107 Downloads (Pure)

Searching for iron nanoparticles with a general-purpose Gaussian approximation potential

Jana, R. & Caro, M. A., 15 Jun 2023, In: Physical Review B. 107, 24, 17 p., 245421.

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9 Citations (Scopus)

87 Downloads (Pure)

Tensor-Reduced Atomic Density Representations

Darby, J. P., Kovács, D. P., Batatia, I., Caro, M. A., Hart, G. L. W., Ortner, C. & Csányi, G., 13 Jul 2023, In: Physical Review Letters. 131, 2, 7 p., 028001.

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19 Citations (Scopus)

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2022

Accurate Computational Prediction of Core-Electron Binding Energies in Carbon-Based Materials: A Machine-Learning Model Combining Density-Functional Theory and GW

Golze, D., Hirvensalo, M., Hernández-León, P., Aarva, A., Etula, J., Susi, T., Rinke, P., Laurila, T. & Caro, M. A., 13 Jul 2022, In: Chemistry of Materials. 34, 14, p. 6240−6254

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39 Citations (Scopus)

146 Downloads (Pure)

Addressing Dynamics at Catalytic Heterogeneous Interfaces with DFT-MD: Anomalous Temperature Distributions from Commonly Used Thermostats

Korpelin, V., Kiljunen, T., Melander, M. M., Caro, M. A., Kristoffersen, H. H., Mammen, N., Apaja, V. & Honkala, K., 24 Mar 2022, In: Journal of Physical Chemistry Letters. 13, 11, p. 2644-2652 9 p.

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21 Citations (Scopus)

78 Downloads (Pure)

Reassignment of magic numbers for icosahedral Au clusters: 310, 564, 928 and 1426

Kloppenburg, J., Pedersen, A., Laasonen, K., Caro, M. A. & Jónsson, H., 8 Jun 2022, In: Nanoscale. 14, 25, p. 9053-9060 8 p.

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3 Citations (Scopus)

2021

Connection between the physicochemical characteristics of amorphous carbon thin films and their electrochemical properties

Leppänen, E., Aarva, A., Sainio, S., Caro, M. A. & Laurila, T., 27 Oct 2021, In: Journal of Physics Condensed Matter. 33, 43, 11 p., 434002.

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8 Citations (Scopus)

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Machine learning force fields based on local parametrization of dispersion interactions: Application to the phase diagram of C60

Muhli, H., Chen, X., Bartók, A. P., Hernández-León, P., Csányi, G., Ala-Nissila, T. & Caro, M. A., 6 Aug 2021, In: Physical Review B. 104, 5, 16 p., 054106.

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41 Citations (Scopus)

219 Downloads (Pure)

Stability and residual stresses of sputtered wurtzite AlScN thin films

Österlund, E., Ross, G., Caro, M. A., Paulasto-Kröckel, M., Hollmann, A., Klaus, M., Meixner, M., Genzel, C., Koppinen, P., Pensala, T., Žukauskaitė, A. & Trebala, M., 2 Mar 2021, In: Physical Review Materials. 5, 3, 14 p., 035001.

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30 Citations (Scopus)

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Structure and Pore Size Distribution in Nanoporous Carbon

Wang, Y., Fan, Z., Qian, P., Ala-Nissila, T. & Caro, M. A., 4 Jan 2021, In: Chemistry of Materials. 34, 2, p. 617–628

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52 Citations (Scopus)

106 Downloads (Pure)

Trends in Carbon, Oxygen, and Nitrogen Core in the X-ray Absorption Spectroscopy of Carbon Nanomaterials : A Guide for the Perplexed

Sainio, S., Wester, N., Aarva, A., Titus, C. J., Nordlund, D., Kauppinen, E. I., Leppänen, E., Palomäki, T., Koehne, J. E., Pitkänen, O., Kordas, K., Kim, M., Lipsanen, H., Mozetič, M., Caro, M. A., Meyyappan, M., Koskinen, J. & Laurila, T., 14 Jan 2021, In: Journal of Physical Chemistry C. 125, 1, p. 973-988 16 p.

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43 Citations (Scopus)

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What Determines the Electrochemical Properties of Nitrogenated Amorphous Carbon Thin Films?

Etula, J., Wester, N., Liljeström, T., Sainio, S., Palomäki, T., Arstila, K., Sajavaara, T., Koskinen, J., Caro, M. A. & Laurila, T., 14 Sept 2021, In: Chemistry of Materials. 33, 17, p. 6813–6824 12 p.

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19 Citations (Scopus)

78 Downloads (Pure)

X-ray Spectroscopy Fingerprints of Pristine and Functionalized Graphene

Aarva, A., Sainio, S., Deringer, V. L., Caro, M. A. & Laurila, T., 26 Aug 2021, In: Journal of Physical Chemistry C. 125, 33, p. 18234–18246 13 p.

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18 Citations (Scopus)

91 Downloads (Pure)

2020

A general-purpose machine-learning force field for bulk and nanostructured phosphorus

Deringer, V. L., Caro, M. A. & Csányi, G., 29 Oct 2020, In: Nature Communications. 11, 1, 11 p., 5461.

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91 Citations (Scopus)

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Machine learning driven simulated deposition of carbon films: From low-density to diamondlike amorphous carbon

Caro, M. A., Csanyi, G., Laurila, T. & Deringer, V. L., 2 Nov 2020, In: Physical Review B. 102, 17, 21 p., 174201.

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57 Citations (Scopus)

208 Downloads (Pure)

Multiband k center dot p model and fitting scheme for ab initio based electronic structure parameters for wurtzite GaAs

Marquardt, O., Caro, M. A., Koprucki, T., Mathe, P. & Willatzen, M., 15 Jun 2020, In: Physical Review B. 101, 23, 12 p., 235147.

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10 Citations (Scopus)

56 Downloads (Pure)

2019

Effect of Power Density on the Electrochemical Properties of Undoped Amorphous Carbon (a-C) Thin Films

Palomäki, T., Caro, M. A., Wester, N., Sainio, S., Etula, J., Johansson, L. S., Han, J. G., Koskinen, J. & Laurila, T., 1 Apr 2019, In: Electroanalysis. 31, 4, p. 746-755 10 p.

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6 Citations (Scopus)

Fully analytic valence force field model for the elastic and inner elastic properties of diamond and zincblende crystals

Tanner, D. S. P., Caro, M. A., Schulz, S. & O'Reilly, E. P., 30 Sept 2019, In: Physical Review B. 100, 9, 094112.

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5 Citations (Scopus)

279 Downloads (Pure)

Hybrid functional study of nonlinear elasticity and internal strain in zinc-blende III-V materials

Tanner, D. S. P., Caro, M. A., Schulz, S. & O'Reilly, E. P., 10 Jan 2019, In: Physical Review Materials. 3, 1, 14 p., 013604.

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10 Citations (Scopus)

230 Downloads (Pure)

Machine Learning Interatomic Potentials as Emerging Tools for Materials Science

Deringer, V. L., Caro, M. A. & Csányi, G., Nov 2019, In: Advanced Materials. 31, 46, 16 p., 1902765.

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540 Citations (Scopus)

938 Downloads (Pure)

Optimizing many-body atomic descriptors for enhanced computational performance of machine learning based interatomic potentials

Caro, M. A., 30 Jul 2019, In: Physical Review B. 100, 2, 11 p., 024112.

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96 Citations (Scopus)

461 Downloads (Pure)

Understanding X-ray Spectroscopy of Carbonaceous Materials by Combining Experiments, Density Functional Theory, and Machine Learning. Part I: Fingerprint Spectra

Aarva, A., Deringer, V. L., Sainio, S., Laurila, T. & Caro, M. A., 26 Nov 2019, In: Chemistry of Materials. 31, 22, p. 9243-9255 13 p.

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80 Citations (Scopus)

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Understanding X-ray Spectroscopy of Carbonaceous Materials by Combining Experiments, Density Functional Theory, and Machine Learning. Part II: Quantitative Fitting of Spectra

Aarva, A., Deringer, V. L., Sainio, S., Laurila, T. & Caro, M. A., 26 Nov 2019, In: Chemistry of Materials. 31, 22, p. 9256-9267 12 p.

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56 Citations (Scopus)

151 Downloads (Pure)

2018

Computational Surface Chemistry of Tetrahedral Amorphous Carbon by Combining Machine Learning and Density Functional Theory

Deringer, V. L., Caro, M. A., Jana, R., Aarva, A., Elliott, S. R., Laurila, T., Csányi, G. & Pastewka, L., 2018, In: Chemistry of Materials. 30, 21, p. 7438–7445 8 p.

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77 Citations (Scopus)

600 Downloads (Pure)

Growth Mechanism and Origin of High sp3 Content in Tetrahedral Amorphous Carbon

Caro, M. A., Deringer, V. L., Koskinen, J., Laurila, T. & Csányi, G., 2018, In: Physical Review Letters. 120, 16, 6 p., 166101.

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149 Citations (Scopus)

466 Downloads (Pure)

Reactivity of Amorphous Carbon Surfaces: Rationalizing the Role of Structural Motifs in Functionalization Using Machine Learning

Caro, M. A., Aarva, A., Deringer, V. L., Csányi, G. & Laurila, T., 2018, In: Chemistry of Materials. 10 p.

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85 Citations (Scopus)

220 Downloads (Pure)

2017

Doping as a means to probe the potential dependence of dopamine adsorption on carbon-based surfaces: A first-principles study

Aarva, A., Laurila, T. & Caro, M. A., 21 Jun 2017, In: Journal of Chemical Physics. 146, 23, 234704.

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13 Citations (Scopus)

230 Downloads (Pure)

Electron transport determines the electrochemical properties of tetrahedral amorphous carbon (ta-C) thins films

Palomäki, T., Wester, N., Caro, M. A., Sainio, S., Protopopova, V., Koskinen, J. & Laurila, T., 2017, In: Electrochimica Acta. 225, p. 1-10 10 p.

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52 Citations (Scopus)

Redox Potentials from Ab Initio Molecular Dynamics and Explicit Entropy Calculations: Application to Transition Metals in Aqueous Solution

Caro, M. A., Lopez Acevedo, O. & Laurila, T., 2017, In: Journal of Chemical Theory and Computation. 13, 8, p. 3432-3441 10 p.

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23 Citations (Scopus)

2016

Accurate schemes for calculation of thermodynamic properties of liquid mixtures from molecular dynamics simulations

Caro, M. A., Laurila, T. & Lopez-Acevedo, O., 28 Dec 2016, In: Journal of Chemical Physics. 145, 24, 244504.

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43 Citations (Scopus)

241 Downloads (Pure)

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

Tanner, D. P., O'Reilly, E. P., Caro , M. A. & Schulz, S., May 2016, In: PHYSICA STATUS SOLIDI B: BASIC SOLID STATE PHYSICS. 253, 5, p. 853-860 8 p.

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8 Citations (Scopus)

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

Sainio, S., Nordlund, D., Caro , M. A., Gandhiraman, R., Koehne, J., Wester, N., Koskinen, J., Meyyappan, M. & Laurila, T., 1 Apr 2016, In: Journal of Physical Chemistry C. 120, 15, p. 8298-8304 7 p.

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51 Citations (Scopus)

Random alloy fluctuations and structural inhomogeneities in: C -plane In_xGa_{1- x}N quantum wells: Theory of ground and excited electron and hole states

Tanner, D. S. P., Caro, M. A., O'Reilly, E. P. & Schulz, S., 2016, In: RSC Advances. 6, 69, p. 64513-64530 18 p.

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20 Citations (Scopus)

Structural morphology of carbon nanofibers grown on different substrates

Sainio, S., Jiang, H., Caro, M. A., Koehne, J., Lopez-Acevedo, O., Koskinen, J., Meyyappan, M. & Laurila, T., 2016, In: Carbon. 98, 12, p. 343-351

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25 Citations (Scopus)

Theoretical and experimental analysis of the photoluminescence and photoluminescence excitation spectroscopy spectra of m-plane InGaN/GaN quantum wells

Schulz, S., Tanner, D. S. P., O'Reilly, E. P., Caro, M. A., Tang, F., Griffiths, J. T., Oehler, F., Kappers, M. J., Oliver, R. A., Humphreys, C. J., Sutherland, D., Davies, M. J. & Dawson, P., 28 Nov 2016, In: Applied Physics Letters. 109, 22, 223102.

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7 Citations (Scopus)

200 Downloads (Pure)

2015

Atomistic analysis of the impact of alloy and well-width fluctuations on the electronic and optical properties of InGaN/GaN quantum wells

Schulz, S., Caro, M. A., Coughlan, C. & "O'Reilly", E. P., 2015, In: Physical Review B. 91, 3, p. 1-12 035439.

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113 Citations (Scopus)

260 Downloads (Pure)

Atomistic description of wave function localization effects in In(x)Ga(1-x)N alloys and quantum wells

Schulz, S., Marquardt, O., Coughlan, C., Caro, M. A., Brandt, O. & "O'Reilly", E. P., 2015, In: Proceedings of SPIE - The International Society for Optical Engineering. 9357, p. 93570

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12 Citations (Scopus)

241 Downloads (Pure)

Band gap bowing and optical polarization switching in Al_1-xGa_xN alloys

Coughlan, C., Schulz, S., Caro, M. A. & O'Reilly, E. P., 1 May 2015, In: PHYSICA STATUS SOLIDI B: BASIC SOLID STATE PHYSICS. 252, 5, p. 879-884 6 p.

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Corrigendum to “Atomic and electronic structure of tetrahedral amorphous carbon surfaces from density functional theory: Properties and simulation strategies” [Carbon 77 (2014) 1168–1182]

Caro, M. A., Zoubkoff, R., Lopez-Acevedo, O. & Laurila, T., Feb 2015, In: Carbon. 82, p. 612-613 2 p.

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2 Citations (Scopus)

Energy band alignment and electronic states of amorphous carbon surfaces in vacuo and in aqueous environment

Caro, M. A., Määttä, J., Lopez-Acevedo, O. & Laurila, T., 2015, In: Journal of Applied Physics. 117, 3, p. 034502

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9 Citations (Scopus)

186 Downloads (Pure)

Optimizing a parametrized Thomas-Fermi-Dirac-Weizsacker density functional for atoms

Espinosa Leal, L. A., Karpenko, A., Caro, M. A. & Lopez-Acevedo, O., 2015, In: Physical Chemistry Chemical Physics. 17, 47, p. 31463-31471

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18 Citations (Scopus)

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Miguel Caro

Research output

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