Publications related to Solvation

Palladium-based supramolecular assemblies: from complex structures to water-soluble anion-receptors

The combination of palladium salts and bipyridyl ligands can lead to the formation of a large variety of coordination complexes, with different shapes and sizes, displaying a very versatile host-guest chemistry. Increasing their structural complexity remai ...

EPFL2024

Autorepression of yeast Hsp70 cochaperones by intramolecular interactions involving their J-domains

Paolo De Los Rios, Satyam Tiwari, Pierre Goloubinoff, Bruno Claude Daniel Fauvet, Mathieu Rebeaud, Adélaïde Alice Mohr

The 70 kDa heat shock protein (Hsp70) chaperones control protein homeostasis in all ATP-containing cellular compartments. J-domain proteins (JDPs) coevolved with Hsp70s to trigger ATP hydrolysis and catalytically upload various substrate polypeptides in ne ...

Elsevier Science Inc2024

Using continuous electrical conductivity measurements to derive major solute concentrations in karst systems

Paolo Benettin

Hydrochemical data of karst springs provide valuable insights into the internal hydrodynamical functioning of karst systems and support model structure identification. However, the collection of high-frequency time series of major solute species is limited ...

WILEY2023

Ion-Dipole Interaction Enabling Highly Efficient CsPbI3 Perovskite Indoor Photovoltaics

Michael Graetzel, Shaik Mohammed Zakeeruddin, Jie Chen, Haizhou Lu, Xiaoyan Wang, Di Zhang, Ziyun Wang, Meng Li, Xingyu Gao

Metal halide perovskites are ideal candidates for indoor photovoltaics (IPVs) because of their easy-to-adjust bandgaps, which can be designed to cover the spectrum of any artificial light source. However, the serious non-radiative carrier recombination und ...

Wiley-V C H Verlag Gmbh2023

Simultaneous local sensing of two chemical properties with dual soft probe scanning electrochemical microscopy

Hubert Girault, Andreas Stephan Lesch, Gregorio Bonazza

A new method for the rapid and economic fabrication of dual soft microelectrodes for Soft-Probe-Scanning electrochemical microscopy (Soft-Probe-SECM) and their use for the simultaneous local detection of locally generated species is presented. The process ...

PERGAMON-ELSEVIER SCIENCE LTD2023

Synthesis and Characterization of Functionalized Spacer Cations for the Incorporation in Layered Perovskites

Simon Nussbaum

Layered hybrid organic-inorganic perovskite (LHOIP) materials are an emerging class of semiconductors endorsed as a more stable alternative compared to the more widely investigated 3D hybrid organic-inorganic halide perovskites (HOIP). Consisting of altern ...

EPFL2023

Antenna-coupled infrared nanospectroscopy of intramolecular vibrational interaction

Hatice Altug, Aurélian Michel John-Herpin, Felipe Herrera

Many photonic and electronic molecular properties, as well as chemical and biochemical reactivities are controlled by fast intramolecular vibrational energy redistribution (IVR). This fundamental ultrafast process limits coherence time in applications from ...

National Academy of Sciences2023

Advancing first principle-based molecular dynamics of biological systems with machine learning

François Louis Mouvet

Molecular dynamics (MD) simulations have emerged as a transformative approach to analyse molecular systems at the atomic level, offering valuable insights into complex biological processes. Many biological phenomena can only accurately be described by inco ...

EPFL2023

Salt Bridge Structure of Microhydrated Arginine Kinetically Trapped in the Gas Phase by Evaporative Cooling

Oleg Boyarkine, Andrei Zviagin

Aminoacids and peptides generally exhibit zwitterionic forms withsalt bridge (SB) structures in solution but charge-solvated (CS) motifsin the gas phase. Here, we report a study of non-covalent complexesof the protonated amino acid arginine, ArgH(+)(H2O)( ...

2023

Modeling non-covalent interactions in condensed phase

Veronika Juraskova

The modeling of non-covalent interactions, solvation effects, and chemical reactions in complex molecular environment is a challenging task. Current state-of-the-art approaches often rely on static computations using implicit solvent models and harmonic ap ...

EPFL2022

Mapping Catalyst‐Solvent Interplay in Competing Carboamination/Cyclopropanation Reactions

Nicolai Cramer, Matthew Wodrich, Anne-Clémence Corminboeuf, Miyeon Chang, Simone Gallarati

Group 9 metals, in particular Rh III complexes with cyclopentadienyl ligands, are competent C–H activation catalysts. Recently, a Cp*Rh III catalyzed reaction of alkenes with N -enoxyphthalimides showed divergent outcome based on the solvent, with carboami ...

2022

Effects of surface wettability on (001)-WO3 and (100)-WSe2: A spin-polarized DFT-MD study

Kevin Sivula, Rangsiman Ketkaew

An extensive understanding of WO3 and WSe2 bulk crystalline structures and explicit solvent effects on (001)-WO3 and (100)-WSe2 facets are essential for design of efficient (photo) electrocatalysts. The atomistic level understanding of both WO(3 )and WSe2 ...

ELSEVIER2022

Stabilizing Unusual Oxidation States of Lanthanides in Molecular Complexes: Synthesis, Properties, and Reactivity

Aurélien René Willauer

The chemistry of divalent lanthanides has generated increasing interest in the past years due to their redox properties and unique reaction pathways. Notably, molecular complexes of low-valent lanthanides have been shown to be suitable one-electron reducta ...

EPFL2022

Effect of different ions on dissolution rates of silica and feldspars at high pH

Karen Scrivener, Barbara Lothenbach, Mahsa Bagheri, Mahdieh Shakoorioskooie

The dissolution kinetics of silica-containing minerals in aggregates influences strongly the process of ASR in concrete. In this paper, the effect of different ions on the dissolution rates of SiO2 (amorphous and quartz) and feldspars at high pH values was ...

Pergamon-Elsevier Science Ltd2022

LiBF4‐Induced Rearrangement and Desymmetrization of a Palladium‐Ligand Assembly

Rosario Scopelliti, Kay Severin, Farzaneh Fadaei Tirani, Sylvain Alexandre Marie Sudan

Thirteen palladium-ligand assemblies with different structures and topologies were investigated for the ability to bind lithium ions. In one case, the addition of LiBF4 resulted in a profound structural rearrangement, converting a dincluclear [Pd2L4]2 comp ...

Wiley-VCH Verlag GmbH2022

Catalytic effects of photogenerated Fe(II) on the ligand-controlled dissolution of Iron(hydr)oxides by EDTA and DFOB

Janet Gordon Hering

Low bioavailability of iron due to poor solubility of iron(hydr)oxides limits the growth of microorganisms and plants in soils and aquatic environments. Previous studies described accelerated dissolution of iron(hydr)oxides under continuous illumination, b ...

Pergamon-Elsevier Science Ltd2021

Quantitative electronic structure and work-function changes of liquid water induced by solute

Bruno Credidio

Recent advancement in quantitative liquid-jet photoelectron spectroscopy enables the accurate determination of the absolute-scale electronic energetics of liquids and species in solution. The major objective of the present work is the determination of the ...

ROYAL SOC CHEMISTRY2022

Bi-stable spin-crossover in charge-neutral [Fe(R-ptp)(2)] (ptp=2-(1H-pyrazol-1-yl)-6-(1H-tetrazol-5-yl)pyridine) complexes

Sergio Vela Llausi

Bi-stable charge-neutral iron(II) spin-crossover (SCO) complexes are a class of switchable molecular materials proposed for molecule-based switching and memory applications. In this study, we report on the SCO behavior of a series of iron(II) complexes com ...

2020

Effect of solute-solute interactions on strengthening of random alloys from dilute to high entropy alloys

William Curtin, Shankha Nag

The yield strength of random metal alloys, i.e. alloys with random occupation of the crystalline lattice sites by the elemental constituent atoms all considered as solutes, is primarily understood as controlled by solute/dislocation interactions. Solute-so ...

PERGAMON-ELSEVIER SCIENCE LTD2020

Prediction of aqueous free energies of solvation using coupled QM and MM explicit solvent simulations

Jeremy Samuel Arey, Daniel David Sadowsky

A method based on molecular dynamics simulations which employ two distinct levels of theory is proposed and tested for the prediction of Gibbs free energies of solvation for non-ionic solutes in water. The method consists of two additive contributions: (i) ...

ROYAL SOC CHEMISTRY2020