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Publications associées (18)

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Anne-Clémence Corminboeuf, Rubén Laplaza Solanas, Veronika Juraskova, Frédéric Célerse

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

2022

Revealing the Mechanism of Doping of spiro-MeOTAD via Zn Complexation in the Absence of Oxygen and Light

Ulf Anders Hagfeldt, Bowen Yang, Hui-Seon Kim, Jiajia Suo, Yasemin Saygili

In this study, a new mechanism for doping of spiro-MeOTAD by Zn(TFSI)(2) is revealed, which is completely different from the mechanism induced by LiTFSI. The oxidation of spiro-MeOTAD is facilitated by complexation between the zinc cation and tert-butylpyr ...

AMER CHEMICAL SOC2020

Black phosphorus quantum dots in inorganic perovskite thin films for efficient photovoltaic application

Michael Graetzel, Shaik Mohammed Zakeeruddin, Mingkui Wang, Tong Zhang, Carole Graetzel

Black phosphorus quantum dots (BPQDs) are proposed as effective seed-like sites to modulate the nucleation and growth of CsPbI2Br perovskite crystalline thin layers, allowing an enhanced crystallization and remarkable morphological improvement. We reveal t ...

2020

Colloidal-ALD-Grown Core/Shell CdSe/CdS Nanoplatelets as Seen by DNP Enhanced PASS-PIETA NMR Spectroscopy

David Lyndon Emsley, Brennan James Walder, Laura Piveteau

Ligand exchange and CdS shell growth onto colloidal CdSe nanoplatelets (NPLs) using colloidal atomic layer deposition (c-ALD) were investigated by solid-state nuclear magnetic resonance (NMR) experiments, in particular, dynamic nuclear polarization (DNP) e ...

2020

Electronic Structures and Catalytic Activities of Niobium Oxides as Electrocatalysts in Liquid-Junction Photovoltaic Devices

Ulf Anders Hagfeldt, Sheng Meng

Two types of nanosized niobium oxides and their composites, pseudohexagonal Nb2O5 (TT-Nb2O5), monoclinic NbO2 (M-NbO2), and the coexistence of TT-Nb2O5 and M-NbO2 (TT-Nb2O5/M-NbO2), are successfully synthesized through the urea-metal chloride route, and th ...

WILEY-V C H VERLAG GMBH2019

Catalyst design for the transformation of CO2 into value-added products

Felix Daniel Bobbink

The mass-utilization of fossil resources has led to a dramatic increase in carbon dioxide (CO2) production, most of which is released directly into the Earth's atmosphere, resulting in global warming. Efforts to contain CO2 emissions and to capture, store ...

EPFL2018

van der Waals Bonded Co/h-BN Contacts to Ultrathin Black Phosphorus Devices

Ahmet Avsar

Because of the chemical inertness of two dimensional (2D) hexagonal-boron nitride (h-BN), few atomic-layer hBN is often used to encapsulate air-sensitive 2D crystals such as black phosphorus (BP). However, the effects of h-BN on Schottky barrier height, do ...

Amer Chemical Soc2017

Experimental and Theoretical Studies of Low-Energy Penning Ionization of NH3, CH3F, and CHF3

Andreas Osterwalder, Justinas Jankunas

We present results from a joint theoretical and experimental study of the low-energy Penning ionization of NH3, CH3F, and CHF3 by metastable Ne(P-3(2)) and He(S-3(1)) atoms. We combine the merged neutral beams experiment, covering a range of collision ener ...

Wiley-Blackwell2016

Long-Range Bonding/Nonbonding Interactions: A Donor Acceptor Resonance Studied by Dynamic NMR

Long-range bonding interactions were evaluated using variable-temperature NMR spectroscopy and suitable 2'-CH2X-substituted phenylpyridines (X = Me, NMe2, OMe, F). It was found that the arylpyridyl rotational barriers were lower when electronegative atoms ...

Amer Chemical Soc2015

Supramolecular assemblies of organotin(IV)-diphosphoryl adducts: insights from X-rays and DFT

Kurt Schenk

Mono-, di- and tri-phenyltin(IV) adducts containing a neutral diphosphoryl ligand, Ph2P(O)OC6H4OP(O) Ph-2, were synthesized and characterized. These 2 : 1 adducts of two trans-organotin(IV) moieties and the bridging ligand all crystallize around a centre o ...

Royal Soc Chemistry2015

Kinetic and Mechanistic Investigations of the Oxidation of Tramadol by Ferrate and Ozone

Urs von Gunten, Saskia Gisela Zimmermann-Steffens

The kinetics and oxidation products (OPs) of tramadol (TRA), an opioid, were investigated for its oxidation with ferrate (Fe(VI)) and ozone (O-3). The kinetics could be explained by the speciation of the tertiary amine moiety of TRA, with apparent second-o ...

2012

Phonon dynamics in CuxBi2Se3 (x=0, 0.1, 0.125) and Bi2Se2 crystals studied using femtosecond spectroscopy

Jia Liu, Helmuth Berger

Phonon dynamics in Bi, Bi2Se2, and CuxBi2Se3 (x=0, 0.1, 0.125) single crystals was investigated using femtosecond pump-probe spectroscopy. Two damped oscillations in measured transient reflectivity changes were observed, respectively, attributed to coheren ...

Amer Inst Physics2012

Synthesis, Crystal Structure, and Magnetic Properties of the Copper Selenite Chloride Cu-5(SeO3)(4)Cl-2

Helmuth Berger, Dong Zhang

A new copper selenite chloride Cu-5(SeO3)(4)Cl-2 has been prepared by chemical vapor transport reactions. Its crystal structure was determined by single-crystal X-ray diffraction. The title compound crystallizes in the monoclinic space group P2(1)/c with t ...

2010

Three- and four-element Windkessel models: assessment of their fitting performance in a large cohort of healthy middle-aged individuals

Nikolaos Stergiopoulos

Lumped-parameter models are used to estimate the global arterial properties by fitting the model to measured (aortic) pressure and flow. Different model configurations coexist, and it is still an open question as to which model optimally reflects the arter ...

2008

Novel catalytic applications of carbon nanofibers on sintered metal fibers filters as structured supports

Marina Ruta

Supported metal catalysts are important from both an industrial and a scientific point of view. They are used, amongst others, in large-scale processes such as catalytic reforming, hydrotreating, polymerization reactions and hydrogenations. Often, these ca ...

EPFL2008

Effects of experimental lead pollution on the microbial communities associated to Sphagnum fallax (Bryophyta)

Ecotoxicological studies usually focus on single microbial species under controlled conditions. As a result, little is known about the responses of different microbial functional groups or individual species to stresses. In an aim to assess the response of ...

2007

Subsolidus phase equilibria in the PbO-poor part of the TiO2–PbO–SiO2 system and its application in low-temperature thick-film dielectrics

Thomas Maeder, Caroline Marguerite Jacq

Subsolidus equilibria in the PbO-poor part of the TiO2–PbO–SiO2 diagram were studied with the aim of investigating possible applications for low-temperature thick-film dielectrics. The tie lines are between PbTiO2 and PbSiO3, and between PbTiO3 and SiO2. T ...

2006

The regiochemically flexible functionalization of fluoro-and trifluoromethyl-substituted indoles

Assunta Ginanneschi

The use of organometallic reagents for functionalization of arenes and heterocycles has recently been renewed by our group. The use of bulky trialkylsilyl groups allows one to shield an acidic position by steric hindrance and the introduction of a chlorine ...

EPFL2005