Zobrazeno 1 - 10
of 256
pro vyhledávání: '"Kersti Hermansson"'
Autor:
Ioan-Bogdan Magdău, Daniel J. Arismendi-Arrieta, Holly E. Smith, Clare P. Grey, Kersti Hermansson, Gábor Csányi
Publikováno v:
npj Computational Materials, Vol 9, Iss 1, Pp 1-15 (2023)
Abstract Highly accurate ab initio molecular dynamics (MD) methods are the gold standard for studying molecular mechanisms in the condensed phase, however, they are too expensive to capture many key properties that converge slowly with respect to sim
Externí odkaz:
https://doaj.org/article/83f0340a9744414abf598a0e07892983
Publikováno v:
Advanced Materials Interfaces, Vol 10, Iss 29, Pp n/a-n/a (2023)
Abstract First‐principles computations are performed to investigate the catalytic oxidation of CO on a Ti‐decorated Cr2TiC2O2 MXene monolayer, through comprehensive analysis of charge transfer, electronic density of states, and charge density dif
Externí odkaz:
https://doaj.org/article/9274b65faeab44ed82b3c6982ba6a85c
Autor:
Stefan Heinen, Danish Khan, Guido Falk von Rudorff, Konstantin Karandashev, Daniel Jose Arismendi Arrieta, Alastair J A Price, Surajit Nandi, Arghya Bhowmik, Kersti Hermansson, O Anatole von Lilienfeld
Publikováno v:
Machine Learning: Science and Technology, Vol 5, Iss 2, p 025058 (2024)
For many machine learning applications in science, data acquisition, not training, is the bottleneck even when avoiding experiments and relying on computation and simulation. Correspondingly, and in order to reduce cost and carbon footprint, training
Externí odkaz:
https://doaj.org/article/0506d6d035634242bde078321393b2b8
Autor:
Alessandro Sassolini, Noemi Colozza, Elena Papa, Kersti Hermansson, Ilaria Cacciotti, Fabiana Arduini
Publikováno v:
Electrochemistry Communications, Vol 98, Iss , Pp 69-72 (2019)
Herein, we report the first electrochemical sensor based on a screen-printed electrode designed to evaluate the corrosion level in iron-reinforced concrete specimens. The combination of an Ag pseudoreference electrode with a gel polymeric electrolyte
Externí odkaz:
https://doaj.org/article/52993be1dba6464e8ce63ab28ad51690
Publikováno v:
Frontiers in Chemistry, Vol 7 (2019)
We present a theoretically oriented analysis of the appearance and properties of plausible candidates for the anionic defects observed in scanning tunneling microscopy (STM) experiments on CeO2(111). The simulations are based on density functional th
Externí odkaz:
https://doaj.org/article/a7195caa92ac49deb259ea6fc63ea071
Publikováno v:
Frontiers in Chemistry, Vol 7 (2019)
The interface formation and its effect on redox processes in agglomerated ceria nanoparticles (NPs) have been investigated using a multiscale simulation approach with standard density functional theory (DFT), the self-consistent-charge density functi
Externí odkaz:
https://doaj.org/article/9ef86122640745f8921d6c6f7054508d
Publikováno v:
Angewandte Chemie.
Autor:
Ioan-Bogdan Magdău, Daniel J Arismendi-Arrieta, Holly E Smith, Clare P Grey, Kersti Hermansson, Gábor Csányi
Highly accurate ab initio molecular dynamics (MD) methods are the gold standard for studying molecular mechanisms in the condensed phase, however, they are too expensive to capture many key properties that converge slowly with respect to simulation l
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f8a28742ff86cd3fed6ba85f5da89973
https://doi.org/10.26434/chemrxiv-2022-l4tb9
https://doi.org/10.26434/chemrxiv-2022-l4tb9
Publikováno v:
Journal of chemical theory and computation.
Robust correlation curves are essential to decipher structural information from IR-vibrational spectra. However, for surface-adsorbed water and hydroxides, few such correlations have been presented in the literature. In this paper, OH vibrational fre
Publikováno v:
International Journal of Hydrogen Energy. 46:8477-8485
Catalytic properties of the 2D material Nb2CO2 (MXene) with a surface oxygen vacancy and a supported single Pd atom in it (Pd/OV-Nb2CO2) is explored using DFT calculations. It is found that the single Pd atom can be stably anchored in the oxygen vaca