Výsledky vyhledávání

Vibrational signatures of anionic cyano groups in imidazolium ionic liquids

Autor: Tatiana C. Penna, Mauro C. C. Ribeiro, Kristina Noack, Johannes Kiefer, Henry Weber, Barbara Kirchner

Publikováno v: Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP

The vibrational spectra of two cyano-based ionic liquids, 1-ethyl-3-methylimidazolium dicyanamide (C 2 C 1 Im DCA) and 1-ethyl-3-methylimidazolium tricyanomethanide (C 2 C 1 Im TCM) are revisited experimentally and computationally using IR spectrosco

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c735cfd4d7ea1bb3739b395f99abd6aa
https://doi.org/10.1016/j.vibspec.2016.05.004

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Fatal force-feeding or Gluttonous Gagging? The death of Kestrel SACHM 2575

Autor: Liani C. Swanepoel, Ruhan Slabbert, Henry Weber, Salima Ikram, Anton du Plessis, Izak Cornelius

Publikováno v: Journal of Archaeological Science. 63:72-77

The use of digital CT imaging on a bird mummy from Iziko Museums of South Africa in Cape Town has allowed us to carry out a virtual autopsy on the animal. We have been able to establish its species, cause and probable time of death, as well as, for t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ec62ee1f5995550497dd65ff18107b2f
https://doi.org/10.1016/j.jas.2015.08.015

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Toward an Accurate Modeling of Ionic Liquid–TiO2 Interfaces

Autor: Barbara Kirchner, Mathieu Salanne, Henry Weber

Publikováno v: The Journal of Physical Chemistry C. 119:25260-25267

Structural properties of the ionic liquids 1-ethyl-3-methylimidazolium thiocyanate and tetracyanoborate at the anatase (101) surface are of crucial interest for energy harvesting and storage devices, but their investigation via molecular dynamics req

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::44a1b4149b42d72d30798b32ddf38c53
https://doi.org/10.1021/acs.jpcc.5b08538

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Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-fluorinated Aprotic Ionic-Liquid Mixtures

Autor: Marina Macchiagodena, Henry Weber, Oldamur Hollóczki, Martin Brehm, Olga Russina, Barbara Kirchner, Alessandro Triolo, Annegret Stark, Martin Thomas

Publikováno v: Chemphyschem
ChemPhysChem
16 (2015): 3325–3333. doi:10.1002/cphc.201500473
info:cnr-pdr/source/autori:Holloczki, Oldamur; Macchiagodena, Marina; Weber, Henry; Thomas, Martin; Brehm, Martin; Stark, Annegret; Russina, Olga; Triolo, Alessandro; Kirchner, Barbara/titolo:Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-fluorinated Aprotic Ionic-Liquid Mixtures/doi:10.1002%2Fcphc.201500473/rivista:ChemPhysChem (Print)/anno:2015/pagina_da:3325/pagina_a:3333/intervallo_pagine:3325–3333/volume:16

We present here the possibility of forming triphilic mixtures from alkyl- and fluoroalkylimidazolium ionic liquids, thus, macroscopically homogeneous mixtures for which instead of the often observed two domains—polar and nonpolar—three stable mic

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ef0bb871a667b415ca109f74060d975e
https://doi.org/10.1002/cphc.201500473

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Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids

Autor: Henry Weber, Barbara Kirchner, Martin Thomas, Oldamur Hollóczki, Martin Brehm

Publikováno v: ChemPhysChem. 16:3271-3277

In the present computational work, we develop a new tool for our trajectory analysis program TRAVIS to analyze the well-known behavior of liquids to separate into microphases. The dissection of the liquid into domains of different subsets, for exampl

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::816bf07569864e73c65ef173a2bf97e1
https://doi.org/10.1002/cphc.201500471

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Adsorption Behavior of the 1,3-Dimethylimidazolium Thiocyanate and Tetracyanoborate Ionic Liquids at Anatase (101) Surface

Autor: Barbara Kirchner, Henry Weber, Thomas Bredow

Publikováno v: The Journal of Physical Chemistry C. 119:15137-15149

The adsorption behavior of the ionic liquids 1,3-dimethylimidazolium thiocyanate and 1,3-dimethylimidazolium tetracyanoborate on the anatase (101) surface is studied through theoretical methods. This includes a comparison of the PBE and PBE0 function

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::5d9fd77104980989ed0e56b86de9b632
https://doi.org/10.1021/acs.jpcc.5b02347

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Liquid Structure and Cluster Formation in Ionic Liquid/Water Mixtures – An Extensive ab initio Molecular Dynamics Study on 1-Ethyl-3-Methylimidazolium Acetate/Water Mixtures – Part

Autor: Alfonso S. Pensado, Martin Brehm, Annegret Stark, Henry Weber, Barbara Kirchner

Publikováno v: Zeitschrift für Physikalische Chemie. 227:177-204

We present an extensive ab initio molecular dynamics study on mixtures of the room temperature ionic liquid 1-ethyl-3-methylimidazolium acetate with water. To show the dependence of the properties on the concentration, we simulated four different sys

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::93321f8c9187f683748a815bade0416c
https://doi.org/10.1524/zpch.2012.0327

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Ionic Liquid Induced Band Shift of Titanium Dioxide

Autor: Henry Weber, Barbara Kirchner

Publikováno v: ChemSusChem. 9(17)

Ionic liquids (ILs) have become an established option for the use as electrolytes in dye-sensitized solar cells. In the present study, the adsorption of a multitude of different ILs on a TiO2 surface is studied systematically, focusing on the energet

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2e4b6476e43e02a8826ee2ae48e09d40
https://pubmed.ncbi.nlm.nih.gov/27510436

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Complex Structural and Dynamical Interplay of Cyano-Based Ionic Liquids

Autor: Henry Weber, Barbara Kirchner

Publikováno v: The journal of physical chemistry. B. 120(9)

We carried out ab initio molecular dynamics simulations for the three cyano-based ionic liquids, 1-ethyl-3-methylimidazolium tetracyanoborate ([C2C1Im][B(CN)4]), 1-ethyl-3-methyl-imidazolium dicyanamide ([C2C1Im][N(CN)2]), and 1-ethyl-3-methylimidazo

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4b18b8ccd114fbecdde18986b054e067
https://pubmed.ncbi.nlm.nih.gov/26882454

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