Zobrazeno 1 - 10
of 77
pro vyhledávání: '"M. Soini"'
Autor:
H. Ahervo, J. Korhonen, S. Lim Wei Ming, F. Guan Yunqing, M. Soini, C. Lian Pei Ling, E. Metsälä
Publikováno v:
Radiography. 29:496-502
Autor:
N. Ole Carstensen, Christopher J. Sewell, Sebastiaan P. Huber, Theodorus P. M. Goumans, Marnik Bercx, Rika Kobayashi, Thomas M. Soini, Edward Linscott, Leopold Talirz, Francisco F. Ramirez, Iurii Timrov, Samuel Poncé, Giovanni Pizzi, Carl S. Adorf, Nicola Marzari
The COVID-19 pandemic disrupted chemistry teaching practices globally as many courses were forced online necessitating adaptation to the digital platform. The biggest impact was to the practical component of the chemistry curriculum – the so-called
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2d07b6d5278cb862aec5eb8505b4134b
https://doi.org/10.33774/chemrxiv-2021-vsd4j-v3
https://doi.org/10.33774/chemrxiv-2021-vsd4j-v3
Autor:
Edward Linscott, N. Ole Carstensen, Christopher J. Sewell, Thomas M. Soini, Carl S. Adorf, Leopold Talirz, Samuel Poncé, Giovanni Pizzi, Iurii Timrov, Nicola Marzari, Theodorus P. M. Goumans, Sebastiaan P. Huber, Marnik Bercx, Rika Kobayashi, Francisco F. Ramirez
The COVID-19 pandemic disrupted chemistry teaching practices globally as many courses were forced online necessitating adaptation to the digital platform. The biggest impact was to the practical component of the chemistry curriculum – the so-called
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::82dc5ac4d6869fafd789b39656264e8d
https://doi.org/10.26434/chemrxiv-2021-vsd4j-v2
https://doi.org/10.26434/chemrxiv-2021-vsd4j-v2
Publikováno v:
Journal of Computational Chemistry, 40, 25, pp. 2227-2233
Sun, X, Soini, T M, Poater, J, Hamlin, T A & Bickelhaupt, F M 2019, ' PyFrag 2019—Automating the exploration and analysis of reaction mechanisms ', Journal of Computational Chemistry, vol. 40, no. 25, pp. 2227-2233 . https://doi.org/10.1002/jcc.25871
Journal of Computational Chemistry
Journal of Computational Chemistry, 40(25), 2227-2233. John Wiley and Sons Inc.
Journal of Computational Chemistry, 40, 2227-2233
Sun, X, Soini, T M, Poater, J, Hamlin, T A & Bickelhaupt, F M 2019, ' PyFrag 2019—Automating the exploration and analysis of reaction mechanisms ', Journal of Computational Chemistry, vol. 40, no. 25, pp. 2227-2233 . https://doi.org/10.1002/jcc.25871
Journal of Computational Chemistry
Journal of Computational Chemistry, 40(25), 2227-2233. John Wiley and Sons Inc.
Journal of Computational Chemistry, 40, 2227-2233
We present a substantial update to the PyFrag 2008 program, which was originally designed to perform a fragment-based activation strain analysis along a provided potential energy surface. The original PyFrag 2008 workflow facilitated the characteriza
Akademický článek
Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
K zobrazení výsledku je třeba se přihlásit.
K zobrazení výsledku je třeba se přihlásit.
Autor:
Alexander Genest, Xiufang Ma, Suwit Suthirakun, Thomas M. Soini, Olcay Üzengi Aktürk, Notker Rösch
Publikováno v:
Surface Science. 643:156-163
Using density functional techniques at the level of the generalized gradient approximation, we addressed structural, energetic, and electronic properties of ruthenium clusters with hexagonal close-packed structural motifs and sizes between ~ 1 and ~
Publikováno v:
British Journal of Dermatology. 173:940-948
Summary Background Norway spruce (Picea abies) produces resin to protect against decomposition by microbial pathogens. In vitro tests have shown that spruce resin has antifungal properties against dermatophytes known to cause nearly 90% of onychomyco
Autor:
Thomas M. Soini, Notker Rösch
Publikováno v:
Physical Chemistry Chemical Physics. 17:28463-28483
In the so-called scalable regime the size-dependent behavior of the physical and chemical properties of transition metal clusters is described by scaling relationships. For most quantities this scalable regime is reached for cluster sizes between a f
Publikováno v:
Journal of Chemical Theory and Computation. 10:4408-4416
We present the first application of hybrid density functional theory (DFT) methods to larger transition-metal clusters. To assess such functionals for this class of systems, we compare the performance of three modern hybrid DFT methods (PBE0, TPSSh,
Publikováno v:
International Journal of Quantum Chemistry. 114:813-822
Parallel implementations of quantum chemistry programs targeting supercomputers are challenging applications of dynamic load balancing algorithms. The implementation of work stealing (WS) algorithms is discussed and their usefulness is demonstrated.