Výsledky vyhledávání - "Friedrich Malberg"

Akademický článek

Substitution effect and effect of axle’s flexibility at (pseudo-)rotaxanes

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

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Strong Microheterogeneity in Novel Deep Eutectic Solvents

Autor: Friedrich Malberg, Barbara Kirchner, Agilio A. H. Padua, David Geller, Pablo B. Sánchez, Vahideh Alizadeh

Publikováno v: ChemPhysChem
ChemPhysChem, Wiley-VCH Verlag, 2019, ⟨10.1002/cphc.201900307⟩
ChemPhysChem, 2019, ⟨10.1002/cphc.201900307⟩

With the increasing application of template assisted syntheses in deep eutectic solvents and successful application of hydrophobic deep eutectic solvents in extraction processes, where microheterogeneity plays a major role, suggestions for novel deep

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3d09f8ab5698f81ec5e605bd8274cef5
https://doi.org/10.1002/cphc.201900307

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Are There Magic Compositions in Deep Eutectic Solvents? Effects of Composition and Water Content in Choline Chloride/Ethylene Glycol from Ab Initio Molecular Dynamics

Autor: Agilio A. H. Padua, Friedrich Malberg, Vahideh Alizadeh, Barbara Kirchner

Publikováno v: Journal of Physical Chemistry B
Journal of Physical Chemistry B, American Chemical Society, 2020, 124 (34), pp.7433-7443. ⟨10.1021/acs.jpcb.0c04844⟩
Journal of Physical Chemistry B, 2020, 124 (34), pp.7433-7443. ⟨10.1021/acs.jpcb.0c04844⟩

Ab initio molecular dynamics simulations at elevated temperature are carried out to investigate the microscopic structure of liquid mixtures (deep eutectic solvents) composed of 1:1 and 1:2 choline chloride:ethylene glycol ([Ch]Cl:EG) and 1:2:1 choli

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8b7214d2409e12ce64bac6741ab1c248
https://hal.archives-ouvertes.fr/hal-03102797

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Finding the best density functional approximation to describe interaction energies and structures of ionic liquids in molecular dynamics studies

Autor: Eva Perlt, Andreas Hansen, Stefan Grimme, Promit Ray, Friedrich Malberg, Barbara Kirchner

Publikováno v: The Journal of chemical physics. 148(19)

Ionic liquids raise interesting but complicated questions for theoretical investigations due to the fact that a number of different inter-molecular interactions, e.g., hydrogen bonding, long-range Coulomb interactions, and dispersion interactions, ne

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::31a71379e0151c751c96d87498830d29
https://pubmed.ncbi.nlm.nih.gov/30307237

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Bulk and Liquid–Vapor Interface of Pyrrolidinium-Based Ionic Liquids: A Molecular Simulation Study

Autor: Alfonso S. Pensado, Josefa Fernández, Xavier Paredes, Barbara Kirchner, Agilio A. H. Padua, Patrice Malfreyt, Friedrich Malberg

Publikováno v: Journal of Physical Chemistry B
Journal of Physical Chemistry B, American Chemical Society, 2014, 118, pp.731-742. ⟨10.1021/jp406651f⟩
Journal of Physical Chemistry B, 2014, 118, pp.731-742. ⟨10.1021/jp406651f⟩

International audience; Using molecular dynamics simulations, we have studied the structure of three 1-butyl-1-methylpyrrolidinium ionic liquids whose anions are triflate, bis(trifluoromethanesulfonyl)imide, and tris(pentafluoroethyl)trifluorophospha

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3cae4830cf7d5f7888ed263da39ed4ca
https://doi.org/10.1021/jp406651f

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On the origin of ionicity in ionic liquids. Ion pairing versus charge transfer

Autor: Barbara Kirchner, Friedrich Malberg, Tom Welton, Oldamur Hollóczki

Publikováno v: Phys. Chem. Chem. Phys.. 16:16880-16890

In this paper we show by using static DFT calculations and classical molecular dynamics simulations that the charge transfer between ionic liquid ions plays a major role in the observed discrepancies between the overall mobility of the ions and the o

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ee580299351c139c4463e120df1fb483
https://doi.org/10.1039/c4cp01177e

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Cover Feature: Strong Microheterogeneity in Novel Deep Eutectic Solvents (ChemPhysChem 14/2019)

Autor: David Geller, Barbara Kirchner, Agilio A. H. Padua, Pablo B. Sánchez, Vahideh Alizadeh, Friedrich Malberg

Publikováno v: ChemPhysChem. 20:1776-1776

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1ccb662ca84baf38c1eca8585e5b2dc3
https://doi.org/10.1002/cphc.201900621

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Using Molecular Simulation to Understand the Structure of [C2C1im]+–Alkylsulfate Ionic Liquids: Bulk and Liquid–Vapor Interfaces

Autor: Xavier Paredes, Patrice Malfreyt, Alfonso S. Pensado, Agilio A. H. Padua, Friedrich Malberg, Josefa Fernández, Barbara Kirchner

Publikováno v: The Journal of Physical Chemistry B. 116:14159-14170

Using molecular dynamics simulations we have studied the structure of alkylsulfate-based ionic liquids: 1-ethyl-3-methylimidazolium n-alkylsulfate [C(2)C(1)im][C(n)SO(4)] (n = 2, 4, 6 and 8). The structure of the different ionic liquids have been int

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::68e452555041f48cd311d4809ef251a9
https://doi.org/10.1021/jp309532t

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Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra

Autor: Luigi Delle Site, Barbara Kirchner, Martin Brehm, Friedrich Malberg, Katharina Wendler

Publikováno v: Journal of chemical theory and computation. 8(5)

Power spectra of several imidazolium-based ionic liquids, 1,3-dimethylimidazolium chloride, 1-ethyl-3-methylimidazolium thiocyanate, 1-ethyl-3-methylimidazolium dicyanamide 5, 1-butyl-3-methylimidazolium chloride, 1-butyl-3-methylimidazolium thiocyan

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::97109c4852ddda997dea05e9786e104f
https://pubmed.ncbi.nlm.nih.gov/26593650

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Ion pairing in ionic liquids

Autor: Oldamur Hollóczki, Friedrich Malberg, Dzmitry S. Firaha, Barbara Kirchner

Publikováno v: Journal of physics. Condensed matter : an Institute of Physics journal. 27(46)

In the present article we briefly review the extensive discussion in literature about the presence or absence of ion pair-like aggregates in ionic liquids. While some experimental studies point towards the presence of neutral subunits in ionic liquid

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c4ae2dc0ce3db981ff23659edd93d688
https://pubmed.ncbi.nlm.nih.gov/26509867

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