Výsledky vyhledávání - "Markus Rauhalahti"

Magnetically induced ring currents in naphthalene-fused heteroporphyrinoids

Autor: Mikael P. Johansson, Markus Rauhalahti, Dage Sundholm

The magnetically induced current density of an intriguing naphthalene-fused heteroporphyrin has been studied, using the quantum-chemical, gauge-including magnetically induced currents (GIMIC) method. The ring-current strengths and current-density pat

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::896fdf3043a8f9396387efb088c4125d
http://hdl.handle.net/10138/333400

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Dispersion forces drive water oxidation in molecular ruthenium catalysts

Autor: Mikael P, Johansson, Lukas, Niederegger, Markus, Rauhalahti, Corinna R, Hess, Ville R I, Kaila

Publikováno v: RSC advances. 11(1)

Rational design of artificial water-splitting catalysts is central for developing new sustainable energy technology. However, the catalytic efficiency of the natural light-driven water-splitting enzyme, photosystem II, has been remarkably difficult t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::ff4ceb9865e9aa7a84526d84c832e629
https://pubmed.ncbi.nlm.nih.gov/35423068

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Thiolate-protected golden fullerenes. A 32-ve core involving a hollow Au32cage

Autor: Markus Rauhalahti, Dage Sundholm, Alvaro Muñoz-Castro

Publikováno v: RSC Advances
Artículos CONICYT
CONICYT Chile
instacron:CONICYT

We have computationally investigated the possible formation of large hollow gold nanostructures based on a Au-32 core covered with a thiolate layer using relativistic density functional theory calculations. We have found that [Au-32@Au-12(SR)(18)](6-

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4c1c00ce324546860bf14afab2f7171c
https://doi.org/10.1039/c5ra27683g

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Nuclear Magnetic Shieldings of Stacked Aromatic and Antiaromatic Molecules

Autor: Markus Rauhalahti, Nergiz Özcan, Raúl Mera-Adasme, Jörg Kussmann, Dage Sundholm, Arne Luenser, Christian Ochsenfeld

Nuclear magnetic shieldings have been calculated at the density functional theory (DFT) level for stacks of benzene, hexadehydro[12]annulene, dodecadehydro[18]annulene, and hexabenzocoronene. The magnetic shieldings due to the ring currents in the ad

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::91de43f724c676005e56defbc5efca17
http://hdl.handle.net/10138/309509

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Calculations of current densities for neutral and doubly charged persubstituted benzenes using effective core potentials

Autor: Vincent Liégeois, Stefan Taubert, Markus Rauhalahti, Dage Sundholm

Publikováno v: Physical chemistry chemical physics : PCCP. 19(10)

Magnetically induced current density susceptibilities and ring-current strengths have been calculated for neutral and doubly charged persubstituted benzenes C6X6 and C6X6 2+ with X = F, Cl, Br, I, At, SeH, SeMe, TeH, TeMe, and SbH2. The current densi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::02b1e7dee7c90d4cc08f5b0d0c8311b3
https://pubmed.ncbi.nlm.nih.gov/28229153

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Aromaticity introduced by antiferromagnetic ligand mediated metal–metal interactions. Insights from the induced magnetic response in [Cu6(dmPz)6(OH)6]

Autor: Alvaro Muñoz-Castro, Vanessa Molina, Heike Fliegl, Markus Rauhalahti, John Hurtado, Dage Sundholm

Publikováno v: Inorganic Chemistry Frontiers
Artículos CONICYT
CONICYT Chile
instacron:CONICYT

[trans-Cu(mu-OH)(mu-dmpz)](6) (1) exhibits six Cu(II) centers effectively coupled through a ligand mediated mechanism leading to a diamagnetic ground state over a wide temperature range. Here we investigate further magneto-structural correlations bas

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ba74230601345a51e5c826b66e5775fb
http://hdl.handle.net/10852/65038

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Magnetic response properties of gaudiene - a cavernous and aromatic carbocage

Autor: Markus Rauhalahti, Dage Sundholm, Alvaro Muñoz-Castro

Publikováno v: Physical Chemistry Chemical Physics
Artículos CONICYT
CONICYT Chile
instacron:CONICYT

spherical and cavernous carbocage molecule exhibiting faces with larger ring sizes than regular fullerenes is a suitable species for investigating how molecular magnetic properties depend on the structure of the molecular framework. The studied all-c

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e69c0675970e349f1c796681b01b9bbf
https://pubmed.ncbi.nlm.nih.gov/27352814

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Interaction in multilayer clusters: a theoretical survey of [sn@cu12@sn20]12-, a three-layer matryoshka-like intermetalloid

Autor: Alvaro Muñoz-Castro, Markus Rauhalahti

Publikováno v: RSC Advances
Artículos CONICYT
CONICYT Chile
instacron:CONICYT

[Sn@Cu12@Sn20]12− represents an archetypal intermetalloid structure composed of several concentric polyhedral shells displaying a highly spherical shape. This feature paves the way to understanding the electronic structure of multilayered structure

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::438eb9ad4034dfd6554d5997f0f9714e

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