Caro MA - Search Results

1

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 MA. Golze D, et al. Among authors: caro ma. Chem Mater. 2022 Jul 26;34(14):6240-6254. doi: 10.1021/acs.chemmater.1c04279. Epub 2022 Jul 13. Chem Mater. 2022. PMID: 35910537 Free PMC article.

2

Ultrathin undoped tetrahedral amorphous carbon films: thickness dependence of the electronic structure and implications for their electrochemical behaviour.

Protopopova VS, Wester N, Caro MA, Gabdullin PG, Palomäki T, Laurila T, Koskinen J. Protopopova VS, et al. Among authors: caro ma. Phys Chem Chem Phys. 2015 Apr 14;17(14):9020-31. doi: 10.1039/c4cp05855k. Epub 2015 Mar 9. Phys Chem Chem Phys. 2015. PMID: 25751653

3

Piezoelectric coefficients and spontaneous polarization of ScAlN.

Caro MA, Zhang S, Riekkinen T, Ylilammi M, Moram MA, Lopez-Acevedo O, Molarius J, Laurila T. Caro MA, et al. J Phys Condens Matter. 2015 Jun 24;27(24):245901. doi: 10.1088/0953-8984/27/24/245901. Epub 2015 May 22. J Phys Condens Matter. 2015. PMID: 26000892

4

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

Caro MA, Laurila T, Lopez-Acevedo O. Caro MA, et al. J Chem Phys. 2016 Dec 28;145(24):244504. doi: 10.1063/1.4973001. J Chem Phys. 2016. PMID: 28049340

5

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 MA. Aarva A, et al. Among authors: caro ma. J Chem Phys. 2017 Jun 21;146(23):234704. doi: 10.1063/1.4986521. J Chem Phys. 2017. PMID: 28641436

6

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

Caro MA, Lopez-Acevedo O, Laurila T. Caro MA, et al. J Chem Theory Comput. 2017 Aug 8;13(8):3432-3441. doi: 10.1021/acs.jctc.7b00314. Epub 2017 Jul 27. J Chem Theory Comput. 2017. PMID: 28715635

7

Growth Mechanism and Origin of High sp^{3} Content in Tetrahedral Amorphous Carbon.

Caro MA, Deringer VL, Koskinen J, Laurila T, Csányi G. Caro MA, et al. Phys Rev Lett. 2018 Apr 20;120(16):166101. doi: 10.1103/PhysRevLett.120.166101. Phys Rev Lett. 2018. PMID: 29756912

8

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

Caro MA, Aarva A, Deringer VL, Csányi G, Laurila T. Caro MA, et al. Chem Mater. 2018 Nov 13;30(21):7446-7455. doi: 10.1021/acs.chemmater.8b03353. Epub 2018 Sep 10. Chem Mater. 2018. PMID: 30487663 Free PMC article.

9

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

Leppänen E, Aarva A, Sainio S, Caro MA, Laurila T. Leppänen E, et al. Among authors: caro ma. J Phys Condens Matter. 2021 Aug 18;33(43). doi: 10.1088/1361-648X/ac1a2e. J Phys Condens Matter. 2021. PMID: 34343980

10

X-ray Spectroscopy Fingerprints of Pristine and Functionalized Graphene.

Aarva A, Sainio S, Deringer VL, Caro MA, Laurila T. Aarva A, et al. Among authors: caro ma. J Phys Chem C Nanomater Interfaces. 2021 Aug 26;125(33):18234-18246. doi: 10.1021/acs.jpcc.1c03238. Epub 2021 Aug 16. J Phys Chem C Nanomater Interfaces. 2021. PMID: 34476042 Free PMC article.

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