Machine Learning Interatomic Potentials as Emerging Tools for Materials Science VL Deringer, MA Caro, G Csányi
Advanced Materials 31 (46), 1902765, 2019
763 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
382 2015 Hybrid carbon based nanomaterials for electrochemical detection of biomolecules T Laurila, S Sainio, MA Caro
Progress in Materials Science 88, 499-594, 2017
185 2017 Growth Mechanism and Origin of High MA Caro, VL Deringer, J Koskinen, T Laurila, G Csányi
Physical Review Letters 120 (16), 166101, 2018
183 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
164 2015 A general-purpose machine-learning force field for bulk and nanostructured phosphorus VL Deringer, MA Caro, G Csányi
Nature communications 11 (1), 5461, 2020
141 2020 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
141 2013 Optimizing many-body atomic descriptors for enhanced computational performance of machine learning based interatomic potentials MA Caro
Physical Review B 100 (2), 024112, 2019
135 2019 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
117 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
117 2019 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
112 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
104 2018 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
89 2018 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
84 2013 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
79 2011 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
75 2015 Machine learning driven simulated deposition of carbon films: From low-density to diamondlike amorphous carbon MA Caro, G Csányi, T Laurila, VL Deringer
Physical Review B 102 (17), 174201, 2020
72 2020 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
70 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
68 2017 Structure and Pore Size Distribution in Nanoporous Carbon Y Wang, Z Fan, P Qian, T Ala-Nissila, MA Caro
Chemistry of Materials 34 (2), 617-628, 2022
61 2022 
Tomi Laurila, ProfessorAalto University, FinlandZweryfikowany adres z aalto.fi
