Publications related to Bond length

Unveiling facet-dependent degradation and facet engineering for stable perovskite solar cells

Michael Graetzel, Felix Thomas Eickemeyer

A myriad of studies and strategies have already been devoted to improving the stability of perovskite films; however, the role of the different perovskite crystal facets in stability is still unknown. Here, we reveal the underlying mechanisms of facet-depe ...

American Association for the Advancement of Science2023

Helical versus linear Jahn-Teller distortions in allene and spiropentadiene radical cations

Rubén Laplaza Solanas, Anne-Clémence Corminboeuf, Marc Hamilton Folkmann Garner

The allene radical cation can be stabilized both by Jahn-Teller distortion of the bond lengths and by torsion of the end-groups. However, only the latter happens and the allene radical cation relaxes into a twisted D-2 symmetry structure with equal double- ...

ROYAL SOC CHEMISTRY2022

Using collective knowledge to assign oxidation states of metal cations in metal-organic frameworks

Berend Smit, Seyedmohamad Moosavi, Daniele Ongari, Kevin Maik Jablonka

Knowledge of the oxidation state of metal centres in compounds and materials helps in the understanding of their chemical bonding and properties. Chemists have developed theories to predict oxidation states based on electron-counting rules, but these can f ...

NATURE RESEARCH2021

Synthesis of Kit-of-parts Structures for Reuse

Corentin Jean Dominique Fivet, Gennaro Senatore, Jan Friedrich Georg Brütting, Alex-Manuel Muresan, Ioannis Mirtsopoulos

This paper shows a computational workflow to design a kit of parts consisting of linear bars and spherical joints that can be employed to assemble, take apart, and rebuild diverse reticular structures, e.g. gridshells and space frames. Being able to reuse ...

2021

Yield strength and misfit volumes of NiCoCr and implications for short-range-order

William Curtin, Binglun Yin

The face-centered cubic medium-entropy alloy NiCoCr has received considerable attention for its good mechanical properties, uncertain stacking fault energy, etc, some of which have been attributed to chemical short-range order (SRO). Here, we examine the y ...

Nature Research2020

Picometer Resolution Structure of the Coordination Sphere in the Metal-Binding Site in a Metalloprotein by NMR

David Lyndon Emsley, Andrea Bertarello

Most of our understanding of chemistry derives from atomic-level structures obtained with single-crystal X-ray diffraction. Metal centers in X-ray structures of small organometallic or coordination complexes are often extremely well-defined, with errors in ...

2020

X-Ray Nanotomography of Individual Pulp Fibre Bonds Reveals the Effect of Wall Thickness on Contact Area

Fibre bonds play an essential role in various properties of paper. Much research has focused on their strength, but the determination of the actual contact area also provides a challenge. Many of the research methods rely on optical tools, which are restri ...

Nature Research2019

Lead-Oxygen Bond Length Distributions of the Relaxor Ferroelectric 0.67PbMg(1/3)Nb(2/3)O(3)-0.33PbTiO(3) from Pb-207 Nuclear Magnetic Resonance

David Lyndon Emsley, Brennan James Walder, Claudia Esther Avalos

We investigate changes in the local environment of Pb-207 sites in the relaxor ferroelectric 0.67PbMg(1/3)Nb(2/3)O(3)-0.33PbTiO(3) using variable temperature magic angle spinning nuclear magnetic resonance. We observe a Gaussian distribution of Pb-207 chem ...

AMER CHEMICAL SOC2019

Small Molecule Activation by Multimetallic Uranium Complexes

Marta Falcone

The development of new processes for the selective and sustainable transformation of abundant small molecules constitutes one of the major research areas in inorganic and organometallic chemistry. These molecules as CO2, CO, N2 and H2 are abundant reservoi ...

EPFL2019

Extending the Scope of the Density Overlap Region Indicator

Laurent Alexis Clément Vannay

In this thesis, original applications of the Density Overlap Region Indicator (DORI), a density dependent bonding descriptor capable of simultaneously capturing covalent and noncovalent interactions, are discussed. The use of scalar fields, such as DORI, w ...

EPFL2018

CO Cleavage and CO2 Functionalization under Mild Conditions by a Multimetallic CsU2 Nitride Complex

Rosario Scopelliti, Marinella Mazzanti, Lucile Sylvie Danielle Chatelain, Marta Falcone

Novel efficient chemical processes involving cheap and widely accessible carbon dioxide or carbon monoxide under mild conditions for the production of valuable chemical products are highly desirable in the current energetic context. Uranium nitride materia ...

2017

Formation and reactivity of inorganic and organic chloramines and bromamines during oxidative water treatment

Urs von Gunten, Jeremy Samuel Arey, Daniela Trogolo, Michèle Bernadette Heeb

The formation and further reactions of halamines during oxidative water treatment can be relevant for water quality. In this study, we investigated the formation and reactivity of several inorganic and organic halamines (monochloramine, N-chloromethylamine ...

Elsevier2017

Bonded sleeve connections for joining tubular GFRP beam to steel member: Numerical investigation with experimental validation

Zhujing Zhang, Yu Bai, Chao Wu

This paper investigates an innovative bonded sleeve connection for joining tubular GFRP and steel members. Experimental results focused on mechanical responses of beam-to-column specimens using bonded sleeve connections and conventional steel angle connect ...

Elsevier Sci Ltd2016

Bond behaviour of straight, hooked, U-shaped and headed bars in cracked concrete

Aurelio Muttoni, Miguel Fernández Ruiz, Duarte Miguel Viúla Faria, Fabio Brantschen

Most classic investigations on bonding properties in reinforced concrete have been performed on the basis of pull-out tests, where a reinforcement bar is pulled out from an uncracked concrete cylinder, prism or cube. In these tests, the bond is governed by ...

Thomas Telford2016

On the statistical physics of chains and rods, with application to multi-scale sequence-dependent DNA modelling

Alexandre Emmanuel Grandchamp

The complex mechanisms involved in cellular processes have been increasingly understood this past century and the central role of the DNA molecule has been recognized. The base pair sequence along a DNA fragment is observed not only to encode the genomic i ...

EPFL2016

New evidence for Cu-decorated binary-oxides mediating bacterial inactivation/mineralization in aerobic media

César Pulgarin, Juan Kiwi, Michaël Bensimon, Sami Rtimi

Binary oxide semiconductors TiO2-ZrO2 and Cu-decorated TiO2-ZrO2 (TiO2-ZrO2-Cu) uniform films were sputtered on polyester (PES). These films were irradiated under low intensity solar simulated light and led to bacterial inactivation in aerobic and anaerobi ...

Elsevier2016

Competing Interactions in the Self-Assembly of NC-Ph-3-CN Molecules on Cu(111)

Harald Brune, Marina Pivetta, Giulia Elisabetta Pacchioni

We report on low-temperature scanning tunneling microscopy and spectroscopy measurements on NC-Ph-3-CN molecules adsorbed at 300 K on a Cu(111) surface. Upon cooling, the molecules form chain and honeycomb structures, incorporating Cu adatoms supplied by t ...

American Chemical Society2015

Physical pressure and chemical expansion effects on the skyrmion phase in Cu2OSeO3

Helmuth Berger

The effects of external (hydrostatic) compression and internal (chemical) expansion on the skyrmion phase have been investigated in Cu2OSeO3 single crystal and Cu2OSe1-xTexO3 (0

Iop Publishing Ltd2015

Probing the electronic and geometric structure of ferric and ferrous myoglobins in physiological solutions by Fe K-edge absorption spectroscopy

Majed Chergui, Ursula Röthlisberger, Ivano Tavernelli, Thomas James Penfold, Marco Eli Reinhard, Frederico Alves Lima

We present an iron K-edge X-ray absorption study of carboxymyoglobin (MbCO), nitrosylmyoglobin (MbNO), oxymyoglobin (MbO(2)), cyanomyoglobin (MbCN), aquomet myoglobin (metMb) and unligated myoglobin (deoxyMb) in physiological media. The analysis of the XAN ...

2014

Tension Chord Model Modification for Uniaxial Unloading and Reloading in Elastic and Plastic States

Thomas Keller, Robert Koppitz

The bond properties between concrete and steel reinforcement influence structural stiffness and deformation behavior as a result of tension stiffening. In specific cases, the load-bearing capacity of engineering structures depends on the deformation behavi ...

Asce-Amer Soc Civil Engineers2014