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Free volume in ionic liquids: a connection of experimentally accessible observables from PALS and PVT experiments with the molecular structure from XRD data

Related publications (35)

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Low-energy Electron Holography Microscope for Imaging of Single Molecules

Sven Alexander Szilagyi

Structure determination techniques are an essential tool to investigate and understand molecules, especially in biology, where functionality crucially depends on structure. The dominant high-resolution methods, such as transmission electron microscopy and ...

EPFL2022

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Mixed cation perovskites, [HC(NH2)2]xCs(1-x)PbI3, (FAxCs(1-x)PbI3) with x=0.8 achieve high solar cell power conversion efficiencies (PCEs) while exhibiting long-term stability under ambient conditions. In this work, we perform density functional theory (DF ...

ACS2020

Incarceration of Iodine in a Pyrene-Based Metal-Organic Framework

Kyriakos Stylianou, Ngoc Tú Nguyên, Andrzej Gladysiak, Mariana Spodaryk

A pyrene-based metal-organic framework (MOF) SION-8 captured iodine (I-2) vapor with a capacity of 460 and 250 mg g(MOF)(-1) at room temperature and 75 degrees C, respectively. Single-crystal X-ray diffraction analysis and van-der-Waals-corrected density f ...

2019

Standard ion transfer potential at the water|butyronitrile interface

Hubert Girault, Astrid Johana Olaya Avendano, Victor Costa Bassetto, Julieta Soledad Riva

Butyronitrile is an organic solvent stable enough to be used in photochemical reactions at liquid/liquid interfaces. However, it provides a rather short polarisation window making the analysis of ion transfer across the water|butyronitrile interface challe ...

2019

Water soluble derivatives of platinum carbonyl Chini clusters: synthesis, molecular structures and cytotoxicity of [Pt-12(CO)(20)(PTA)(4)](2-) and [Pt-15(CO)(25)(PTA)(5)](2-)

Paul Joseph Dyson, Lucinda Kate Batchelor, Silvia Ruggieri

The reactions of Pt-3n(CO)(6n) (n = 2-5) homoleptic Chini-type clusters with increasing amounts of 1,3,5-triaza-7-phosphaadamantane (PTA) result in the stepwise substitution of one terminal CO ligand per Pt-3 triangular unit up to the formation of [P ...

2018

Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature

Michele Ceriotti, Mariana Rossi Carvalho

Water molecules adsorbed on inorganic substrates play an important role in several technological applications. In the presence of light atoms in adsorbates, nuclear quantum effects (NQEs) influence the structural stability and the dynamical properties of t ...

2018

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Specific ion effects in aqueous solutions are investigated at the molecular, nanoscopic and macroscopic levels. Femtosecond elastic second harmonic scattering (fs-ESHS) is used here to assess the chemical effects of ions on molecular and nanoscopic length ...

2017

Polarised black holes in ABJM

We numerically construct asymptotically AdS(4) solutions to Einstein-Maxwell-dilaton theory. These have a dipolar electrostatic potential turned on at the conformal boundary S-2 x R-t. We find two classes of geometries: AdS soliton solutions that encode th ...

Springer Nature2017

Accurate thermodynamic descriptions are a key ingredient to kinetic theories that describe the mesoscale evolution of a solid undergoing ordering or decomposition reactions. We introduce a general approach to identify order parameters for order-disorder re ...

APS2017

The intrinsic structures of biomolecules in the gas phase may not reflect their native solution geometries. Microsolvation of the molecules bridges the two environments, enabling a tracking of molecular structural changes upon hydration at the atomistic le ...

American Chemical Society2017