Zobrazeno 1 - 10
of 305
pro vyhledávání: '"Barbara Kirchner"'
Publikováno v:
ACS Omega, Vol 7, Iss 6, Pp 5350-5365 (2022)
Externí odkaz:
https://doaj.org/article/75107adbe13247f6b3280748eeac440d
Autor:
Kyzgaldak Ramazanova, Anna Karina Müller, Peter Lönnecke, Oldamur Hollóczki, Barbara Kirchner, Evamarie Hey-Hawkins
Publikováno v:
Molecules, Vol 28, Iss 20, p 7163 (2023)
The reactive P-N bond in 1-phospha-2-azanorbornenes is readily cleaved by simple alcohols to afford P-chiral 2,3-dihydrophosphole derivatives as a racemic mixture. The isolation of the products was not possible due to the reversibility of the reactio
Externí odkaz:
https://doaj.org/article/a831b413631e478ba1556cca250dd6d4
Autor:
Zeno B. G. Fickenscher, Peter Lönnecke, Anna K. Müller, Oldamur Hollóczki, Barbara Kirchner, Evamarie Hey-Hawkins
Publikováno v:
Molecules, Vol 28, Iss 6, p 2574 (2023)
Two heterobimetallic Mo,M’ complexes (M’ = IrIII, RhIII) were synthesized and fully characterized. Their catalytic activity in homogeneous carbon dioxide hydrogenation to formate was studied. A pronounced synergistic effect between the two metals
Externí odkaz:
https://doaj.org/article/0e2346ea2abc448b89cd661948e14afb
Publikováno v:
Molecules, Vol 27, Iss 4, p 1286 (2022)
The theoretical description of water properties continues to be a challenge. Using quantum cluster equilibrium (QCE) theory, we combine state-of-the-art quantum chemistry and statistical thermodynamic methods with the almost historical Clausius–Cla
Externí odkaz:
https://doaj.org/article/fcd1fe68921241009a36d78990b8c921
Autor:
Roberto Macchieraldo, Lars Esser, Roman Elfgen, Pascal Voepel, Stefan Zahn, Bernd M. Smarsly, Barbara Kirchner
Publikováno v:
ACS Omega, Vol 3, Iss 8, Pp 8567-8582 (2018)
Externí odkaz:
https://doaj.org/article/419f3e6d21d944e48fbbae6cec850b0b
Publikováno v:
SoftwareX, Vol 7, Iss , Pp 356-359 (2018)
We present an updated version of Peacemaker, a software package for performing neat and binary Quantum Cluster Equilibrium (QCE, bQCE) calculations. Peacemaker2 has been rewritten from scratch and is fast, robust, parallelized, and well-documented. A
Externí odkaz:
https://doaj.org/article/d112e71996ee4d25871d7dfc6c095ec5
Publikováno v:
Beilstein Journal of Nanotechnology, Vol 8, Iss 1, Pp 736-751 (2017)
The article describes the synthesis and properties of new ionogels for ion transport. A new preparation process using an organic linker, bis(3-(trimethoxysilyl)propyl)amine (BTMSPA), yields stable organosilica matrix materials. The second ionogel com
Externí odkaz:
https://doaj.org/article/0573ddbf7e194c2882c61407eca77fb8
Autor:
Lars Esser, Roberto Macchieraldo, Roman Elfgen, Melanie Sieland, Bernd Michael Smarsly, Barbara Kirchner
Publikováno v:
Molecules, Vol 26, Iss 1, p 79 (2020)
To gain a deeper understanding of the TiCl4 solvation effects in multi-component ionic liquids, we performed ab initio molecular dynamics simulations of 1-butyl-3-methylimidazolium [C4C1Im]+, tetrafluoroborate [BF4]−, chloride [Cl]− both with and
Externí odkaz:
https://doaj.org/article/f53a73e635f24af99e659485fae6bf07
Autor:
Friedrich Malberg, Jan Gerit Brandenburg, Werner Reckien, Oldamur Hollóczki, Stefan Grimme, Barbara Kirchner
Publikováno v:
Beilstein Journal of Organic Chemistry, Vol 10, Iss 1, Pp 1299-1307 (2014)
This study investigates the effect of substitution with different functional groups and of molecular flexibility by changing within the axle from a single C–C bond to a double C=C bond. Therefore, we present static quantum chemical calculations at
Externí odkaz:
https://doaj.org/article/5a153a6e7a4f45c39c7aa59d59aa9478
Publikováno v:
International Journal of Molecular Sciences, Vol 12, Iss 2, Pp 1389-1409 (2011)
We carried out ab initio molecular dynamic simulations in order to determine the free energy surfaces of two selected reactions including solvents, namely a rearrangement of a ruthenium oxoester in water and a carbon dioxide addition to a palladium c
Externí odkaz:
https://doaj.org/article/c4539e16f15c4eaeb57ff7e052ede09b