Publications associées à Pendant-bridging-chelating-cleavage: A series of bonding modes in ruthenium(II)-BINAPO complexes

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Nicola Marzari, Giovanni Borghi, Ngoc Linh Nguyen, Nicola Colonna, Riccardo De Gennaro, Edward Baxter Linscott, Andrea Ferretti

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Amer Chemical Soc2023

Automatic and high-precision microseismic monitoring of progressive failure prior, during, and after tunnel excavation

Brice Tanguy Alphonse Lecampion, Christophe Nussbaum, Seyyedmaalek Momeni

Acoustic emission (AE) monitoring is commonly used to inspect the health of a structure continuously. During fracture processes elastic waves of AE are created and emitted, and sensors can capture these waves. The acquired signals can be processed to track ...

2023

Vibrational NDT with Under-sampled Data through Physics-informed Neural Networks

Olga Fink

The vibrational response of solid materials and structural components is substantially governed by their mechanical and geometrical properties. Low-frequency vibrations and modal frequencies are sensitive to global geometrical deviations, while high-freque ...

2023

Atomic scale volume and grain boundary diffusion elucidated by in situ STEM

Johann Michler, Amit Sharma, Laszlo Pethö, Xavier Maeder

Diffusion is one of the most important phenomena studied in science ranging from physics to biology and, in abstract form, even in social sciences. In the field of materials science, diffusion in crystalline solids is of particular interest as it plays a p ...

Nature Portfolio2023

Anticancer ruthenium(II) tris(pyrazolyl)methane complexes with bioactive co-ligands

Paul Joseph Dyson, Sarah Alexandra Pais Pereira

In comparison with Ru-II-arene compounds, the medicinal potential of homologous Ru-II-tpm compounds [tpm = tris(pyrazolyl)methane] is underexplored. Pyridine, 4-pyridinemethanol and four functionalized pyridines, synthesized from the esterification of 4-py ...

ROYAL SOC CHEMISTRY2022

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

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

Solid-state synthesis of a MOF/polymer composite for hydrodeoxygenation of vanillin

Wendy Lee Queen, Olga Trukhina, Vikram Vinayak Karve, Dragos-Constantin Stoian

A new solid-state method was used to introduce a furan-thiourea polymer into the pores of a MOF, Cr-BDC. Next, the activity of the new MOF-polymer composite containing Pd was assessed in the catalytic hydrodeoxygenation of vanillin, a biomass derived chemi ...

Royal Society of Chemistry2022

turboMagnon - A code for the simulation of spin-wave spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory

Iurii Timrov

We introduce turboMagnon, an implementation of the Liouville-Lanczos approach to linearized time-dependent density-functional theory, designed to simulate spin-wave spectra in solid-state materials. The code is based on the noncollinear spin-polarized fram ...

ELSEVIER2022

Modeling the origins of adhesive wear across scales

Son-Jonathan Pham-Ba

Friction and wear occur at every interface between solid materials. In the design of mechanical devices, it is desirable to be able to quantify and control the amount of friction and wear, as well as predict their evolution with time. ``Tribology'' is the ...

EPFL2022

The capture technology matters: Composition of municipal wastewater solids drives complexity of microbial community structure and volatile fatty acid profile during anaerobic fermentation

Pierre Rossi, Arnaud Michel Gelb

The production of volatile fatty acids (VFAs) represents a relevant option to valorize municipal wastewater (MWW). In this context, different capture technologies can be used to recover organic carbon from wastewater in form of solids, while pre-treatment ...

2022

Structure and Reactivity of N-Heterocyclic Alkynyl Hypervalent Iodine Reagents

Rosario Scopelliti, Matthew Wodrich, Jérôme Waser, Farzaneh Fadaei Tirani, Eliott Hugo Joran Le Du

Ethynylbenziodoxol(on)e (EBX) cyclic hypervalent iodine reagents have become popular reagents for the alkynylation of radicals and nucleophiles, but only offer limited possibilities for further structure and reactivity fine-tuning. Herein, the synthesis of ...

2021

Structural elucidation and antibacterial activity of new dialkylstannyl- and chlorodialkylstannyl(IV) 3,4-dihydroisoquinoline-2-(1H)-carbodithioate

Rosario Scopelliti

In extension with growing concern to develop new antimicrobial organometallic drugs, an attempt has been made to synthesize five new antimicrobial organotin(IV) carbodithioates with general formula, Me2SnClL (1), Me2SnL2 (2), Et2SnClL (3), Et2SnL2 (4), Bu2 ...

ELSEVIER2021

Two-dimensional modelling of transient capillary driven damped micro-oscillations and self-alignment of objects in microassembly

François Gallaire

In the fields of microgripping and microassembly, the self-alignment motion of a solid micro-object linked by a liquid meniscus to a substrate or a tool is an inexpensive way to overcome the current limitations of the assembly processes at microscale by ge ...

Cambridge University Press2021

Local excitations in amorphous solids

Wencheng Ji

Amorphous solids are structurally disordered. They are very common and include glasses, colloids, and granular materials, but are far less understood than crystalline solids. Key aspects of these materials are controlled by the presence of excitations in w ...

EPFL2021

Structure determination of an amorphous drug through large-scale NMR predictions

Manuel Cordova, David Lyndon Emsley, Albert Hofstetter, Federico Maria Paruzzo, Martins Balodis, Pierrick Berruyer, Bruno Simões de Almeida

Knowledge of the structure of amorphous solids can direct, for example, the optimization of pharmaceutical formulations, but atomic-level structure determination in amorphous molecular solids has so far not been possible. Solid-state nuclear magnetic reson ...

Nature Research2021

Hyperpolarization of inorganic solids

Snaedis Björgvinsdóttir

Solid-state NMR can provide information about the atomic level structure and dynamics of materials. It directly probes symmetry and structure at nuclear sites, and is especially useful for investigation of disordered or amorphous solids that lack long rang ...

EPFL2020

Accessing the plus IV Oxidation State in Molecular Complexes of Praseodymium

Marinella Mazzanti, Ivica Zivkovic, Farzaneh Fadaei Tirani, Aurélien René Willauer

Out of the 14 lanthanide (Ln) ions, molecular complexes of Ln(IV) were known only for cerium and more recently terbium. Here we demonstrate that the +IV oxidation state is also accessible for the large praseodymium (Pr) cation. The oxidation of the tetraki ...

2020

Pure Spin Current and Magnon Chemical Potential in a Nonequilibrium Magnetic Insulator

Kyongmo An, Li Shi

Nonequilibrium phenomena are ubiquitous in nature and in a wide range of systems, including cold atomic gases and solid-state materials. While these phenomena are challenging to describe both theoretically and experimentally, they are essential for the fun ...

American Physical Society2020

NOVEL TRIAZENES AND SOLID STATE LUMINOGENS

Abdusalom Suleymanov

Triazenes are very useful compounds in organic synthesis, materials science, and medicine. Among numerous reported triazene derivatives, aryl triazenes are the most investigated. Triazenes with alkynyl, vinyl, and alkyl groups were, until recently, largely ...

EPFL2020

Synthesis, Characterisation and Crystal structure of a New Cu(II)-carboxamide Complex and CuO nanoparticles as New Catalysts in the CuAAC reaction and Investigation of their Antibacterial activity

Kurt Schenk, Farzaneh Fadaei Tirani

The bidentate carboxamide ligand N-(thiazole-2-yl) picolinamide (LH) was synthesized in the environmentally friendly ionic liquid TBAB, and the five-coordinated Cu-II-complex, [Cu(L)(2)(H2O)]center dot CHCl3 (1) was synthesized from LH and copper(II)acetat ...

2020