| Machine Learning Interatomic Potentials as Emerging Tools for Materials Science VL Deringer, MA Caro, G Csányi Advanced Materials 31 (46), 1902765, 2019 | 366 | 2019 |
| Piezoelectric coefficients and spontaneous polarization of ScAlN MA Caro, S Zhang, T Riekkinen, M Ylilammi, MA Moram, ... Journal of Physics: Condensed Matter 27 (24), 245901, 2015 | 272 | 2015 |
| Hybrid carbon based nanomaterials for electrochemical detection of biomolecules T Laurila, S Sainio, MA Caro Progress in Materials Science 88, 499-594, 2017 | 147 | 2017 |
| Growth Mechanism and Origin of High Content in Tetrahedral Amorphous Carbon MA Caro, VL Deringer, J Koskinen, T Laurila, G Csányi Physical Review Letters 120 (16), 166101, 2018 | 132 | 2018 |
| Atomistic analysis of the impact of alloy and well-width fluctuations on the electronic and optical properties of InGaN/GaN quantum wells S Schulz, MA Caro, C Coughlan, EP O'Reilly Physical Review B 91 (3), 035439, 2015 | 131 | 2015 |
| Theory of local electric polarization and its relation to internal strain: Impact on polarization potential and electronic properties of group-III nitrides MA Caro, S Schulz, EP O’Reilly Physical Review B 88 (21), 214103, 2013 | 121 | 2013 |
| Orbital-free density functional theory implementation with the projector augmented-wave method J Lehtomäki, I Makkonen, MA Caro, A Harju, O Lopez-Acevedo The Journal of Chemical Physics 141 (23), 234102, 2014 | 92 | 2014 |
| Reactivity of amorphous carbon surfaces: rationalizing the role of structural motifs in functionalization using machine learning MA Caro, A Aarva, VL Deringer, G Csányi, T Laurila Chemistry of Materials 30 (21), 7446-7455, 2018 | 80 | 2018 |
| Optimizing many-body atomic descriptors for enhanced computational performance of machine learning based interatomic potentials MA Caro Physical Review B 100 (2), 024112, 2019 | 78 | 2019 |
| A general-purpose machine-learning force field for bulk and nanostructured phosphorus VL Deringer, MA Caro, G Csányi Nature communications 11 (1), 5461, 2020 | 76 | 2020 |
| Structural, electronic, and optical properties of m-plane InGaN/GaN quantum wells: Insights from experiment and atomistic theory S Schulz, DP Tanner, EP O'Reilly, MA Caro, TL Martin, PAJ Bagot, ... Physical Review B 92 (23), 235419, 2015 | 72 | 2015 |
| Composition-Dependent Band Gap and Band-Edge Bowing in AlInN: A Combined Theoretical and Experimental Study S Schulz, MA Caro, LT Tan, PJ Parbrook, RW Martin, EP O'Reilly Applied Physics Express 6 (12), 121001, 2013 | 70 | 2013 |
| Computational Surface Chemistry of Tetrahedral Amorphous Carbon by Combining Machine Learning and Density Functional Theory VL Deringer, MA Caro, R Jana, A Aarva, SR Elliott, T Laurila, G Csányi, ... Chemistry of Materials 30 (21), 7438-7445, 2018 | 69 | 2018 |
| Symmetry-adapted calculations of strain and polarization fields in (111)-oriented zinc-blende quantum dots S Schulz, MA Caro, EP O’Reilly, O Marquardt Physical Review B 84 (12), 125312, 2011 | 68 | 2011 |
| Understanding x-ray spectroscopy of carbonaceous materials by combining experiments, density functional theory, and machine learning. Part I: fingerprint spectra A Aarva, VL Deringer, S Sainio, T Laurila, MA Caro Chemistry of Materials 31 (22), 9243-9255, 2019 | 63 | 2019 |
| Understanding X-ray spectroscopy of carbonaceous materials by combining experiments, density functional theory and machine learning. Part II: quantitative fitting of spectra A Aarva, VL Deringer, S Sainio, T Laurila, MA Caro Chemistry of Materials 31 (22), 9256, 2019 | 63 | 2019 |
| Band gap bowing and optical polarization switching in Al Ga N alloys C Coughlan, S Schulz, MA Caro, EP O'Reilly physica status solidi (b) 252 (5), 879-884, 2015 | 59 | 2015 |
| Electron transport determines the electrochemical properties of tetrahedral amorphous carbon (ta-C) thin films T Palomäki, N Wester, MA Caro, S Sainio, V Protopopova, J Koskinen, ... Electrochimica Acta 225, 1-10, 2017 | 57 | 2017 |
| Correlation between sp3-to-sp2 Ratio and Surface Oxygen Functionalities in Tetrahedral Amorphous Carbon (ta-C) Thin Film Electrodes and Implications of Their Electrochemical … S Sainio, D Nordlund, MA Caro, R Gandhiraman, J Koehne, N Wester, ... The Journal of Physical Chemistry C 120 (15), 8298-8304, 2016 | 49 | 2016 |
| Comparison of stress and total energy methods for calculation of elastic properties of semiconductors MA Caro, S Schulz, EP O’Reilly Journal of Physics: Condensed Matter 25 (2), 025803, 2013 | 49 | 2013 |
Tomi Laurila, Professor (full)Aalto University, FinlandVerified email at aalto.fi
