A Machine‐Learning‐Based Approach for Solving Atomic Structures of Nanomaterials Combining Pair Distribution Functions with Density Functional Theory (Adv. Mater. 13/2023)

Autor: Magnus Kløve, Sanna Sommer, Bo B. Iversen, Bjørk Hammer, Wilke Dononelli

Publikováno v: Advanced Materials. 35

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::a26041628b08c1f61a36733153a04e78
https://doi.org/10.1002/adma.202370092

Unravelling the complex formation mechanism of HfO2 nanocrystals using in situ pair distribution function analysis

Autor: Martin Roelsgaard, Bo B. Iversen, Sanna Sommer, Magnus Kløve, Rasmus S. Christensen

Publikováno v: Christensen, R S, Kløve, M, Roelsgaard, M, Sommer, S & Iversen, B B 2021, ' Unravelling the complex formation mechanism of HfO 2 nanocrystals using in situ pair distribution function analysis ', Nanoscale, vol. 13, no. 29, pp. 12711-12719 . https://doi.org/10.1039/D1NR03044B

Hafnia, HfO2, which is a wide band gap semiconducting oxide, is much less studied than the chemically similar zirconia (ZrO2). Here, we study the formation of hafnia nanocrystals from hafnium tetrachloride in methanol under solvothermal conditions (2

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8b534a0545e048610f2eb998af1d52dc
https://doi.org/10.1039/d1nr03044b

Machine learning based approach for solving atomic structures of nanomaterials combining pair distribution functions with density functional theory

Autor: Magnus Kløve, Sanna Sommer, Bo Iversen, Bjørk Hammer, Wilke Dononelli

Publikováno v: Aarhus University

Determination of crystal structures of nanocrystalline or amorphous compounds is a great challenge in solid states chemistry and physics. Pair distribution function (PDF) analysis of X-Ray or neutron total scattering data has proven to be a key eleme

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9daad592d67676c8854011c0ab3bd7e8

Probing the validity of the spinel inversion model: a combined SPXRD, PDF, EXAFS and NMR study of ZnAl2O4

Autor: Eiji Nishibori, Jørgen Skibsted, Espen Drath Bøjesen, Sanna Sommer, Nina Lock, Bo B. Iversen, Hidetaka Kasai

Publikováno v: Sommer, S, Bøjesen, E D, Lock, N, Kasai, H, Skibsted, J, Nishibori, E & Iversen, B B 2020, ' Probing the validity of the spinel inversion model : a combined SPXRD, PDF, EXAFS and NMR study of ZnAl 2 O 4 ', Dalton Transactions, vol. 49, no. 38, pp. 13449-13461 . https://doi.org/10.1039/d0dt02795b
Dalton transactions 49(38), 13449-13461 (2020). doi:10.1039/D0DT02795B

Dalton transactions 49(38), 13449 - 13461 (2020). doi:10.1039/D0DT02795B
Spinels are of essential interest in the solid-state sciences with numerous important materials adopting this crystal structure. One defining feature of spinel compounds is

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cf91bfaeb0892044ec1d956fc2719a59
https://doi.org/10.1039/d0dt02795b

Pair Distribution Function and $^{71}$Ga NMR Study of Aqueous Ga$^{3+}$ Complexes

Autor: Ann-Christin Dippel, Bo B. Iversen, Sanna Sommer, Jørgen Skibsted, Ida Gjerlevsen Nielsen

Publikováno v: Chemical science tbd, 1-12 (2021). doi:10.1039/D1SC05190C
Nielsen, I G, Sommer, S, Dippel, A C, Skibsted, J & Iversen, B B 2021, ' Pair distribution function and 71 Ga NMR study of aqueous Ga 3+ complexes ', Chemical Science, vol. 12, no. 43, pp. 14420-14431 . https://doi.org/10.1039/d1sc05190c
Chemical Science

Chemical science tbd, 1-12 (2021). doi:10.1039/D1SC05190C
The atomic structures, and thereby the coordination chemistry, of metal ions in aqueous solution represent a cornerstone of chemistry, since they provide first steps in rationalizing gene

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f81ac4d97e1bab7b21d4c6b0923c8945