Publications associées à Computational investigation of functionalized carbenes on dinitrogen activation

Publications associées (12)

Photomediated aliphatic C-H functionalization

The C–H functionalization of inert alkanes has long been one of the most challenging reactions in organic synthesis. Now, the use of hypervalent iodine reagents has enabled the diverse functionalization of various aliphatic C–H bonds under blue light irrad ...

NATURE PORTFOLIO2025

Enhanced abatement of phenolic compounds by chlorine in the presence of CuO: Absence of electrophilic aromatic substitution

Urs von Gunten

It has been demonstrated that chlorine predominately reacts with phenolic compounds through an electrophilic aromatic substitution, yielding chlorinated phenols. Previous studies showed that copper oxide (CuO), a water pipe corrosion product, can catalytic ...

PERGAMON-ELSEVIER SCIENCE LTD2025

Stability and degradation of (oxy)nitride photocatalysts for solar water splitting

Sophia Haussener, Franky Esteban Bedoya Lora

Advancing towards alternative technologies for the sustainable production of hydrogen is a necessity for the successful integration of this potentially green fuel in the future. Photocatalytic and photoelectrochemical water splitting are promising concepts ...

2024

Investigation of Hydrogen Behaviour in Irradiated Zirconium-Based Fuel Claddings by Neutron Imaging and Complementary Techniques

Okan Yetik

Zirconium-based cladding tubes, mainly used as fuel cladding materials in light water reactors, serve as the primary barrier insulating the radioactive fission products from the environment. During operation, the cladding interacts with the coolant water, ...

EPFL2024

Mobility Gaps of Hydrogenated Amorphous Silicon Related to Hydrogen Concentration and Its Influence on Electrical Performance

Nicolas Würsch, Jonathan Emanuel Thomet, Sylvain Dunand

This paper presents a comprehensive study of hydrogenated amorphous silicon (a-Si)-based detectors, utilizing electrical characterization, Raman spectroscopy, photoemission, and inverse photoemission techniques. The unique properties of a-Si have sparked i ...

2024

Range Separation of the Interaction Potential in Intermolecular and Intramolecular Symmetry-Adapted Perturbation Theory

Anne-Clémence Corminboeuf

Symmetry-adapted perturbation theory (SAPT) is a popular and versatile tool to compute and decompose noncovalent interaction energies between molecules. The intramolecular SAPT (ISAPT) variant provides a similar energy decomposition between two nonbonded f ...

2024

Revealing the Structure of Tryptophan in Microhydrated Complexes by Cold Ion Spectroscopy

Oleg Boyarkine, Natalia Nagornova, Manuel Dömer, Andrei Zviagin, Ruslan Yamaletdinov

The geometry of biomolecules isolated in the gas phaseusuallydiffers substantially from their native structures in aqueous solution,which are the only ones truly relevant to life science. To connectthe high resolution of cold ion spectroscopy that can be a ...

2023

Manganese Transfer Hydrogenases Based on the Biotin-Streptavidin Technology

Xile Hu, Florence Pojer, Kelvin Ka Ching Lau, Weijin Wang

Artificial (transfer) hydrogenases have been developed for organic synthesis, but they rely on precious metals. Native hydrogenases use Earth-abundant metals, but these cannot be applied for organic synthesis due, in part, to their substrate specificity. H ...

Wiley-VCH Verlag GmbH2023

Self-Assembly of N-Rich Triimidazoles on Ag(111): Mixing the Pleasures and Pains of Epitaxy and Strain

Ulrich Aschauer, Christian Wäckerlin

In the present report, homochiral hydrogen-bonded assemblies of heavily N-doped (C9H6N6) heterocyclic triimidazole (TT) molecules on an Ag(111) substrate were investigated using scanning tunneling microscopy (STM) and low energy electron diffraction (LEED) ...

Amer Chemical Soc2023

Size dependence of second-harmonic scattering from nanoparticles: Disentangling surface and electrostatic contributions

Sylvie Roke, Arianna Marchioro, Bingxin Chu

Polarimetric angle-resolved second-harmonic scattering (AR-SHS) is an all-optical tool enabling the study of unlabeled interfaces of nano-sized particles in an aqueous solution. As the second harmonic signal is modulated by interference between nonlinear c ...

AIP Publishing2023

Multimetallic Uranium Nitride Cubane Clusters from Dinitrogen Cleavage

Rosario Scopelliti, Marinella Mazzanti, Farzaneh Fadaei Tirani, Ivica Zivkovic, Mikhail Batov

Dinitrogen cleavage provides an attractive but poorly studied route to the assembly of multimetallic nitride clusters. Here, we show that the monoelectron reduction of the dinitrogen complex [{U(OC6H2-Bu-3(t)-2,4,6)(3)}(2)(mu-eta(2):eta(2)-N-2)], 1, allows ...

2023

Single emulsion drops for photocatalytic water splitting as a membrane-free approach to product separation

Sophia Haussener, Esther Amstad, Gaia De Angelis, Swarnava Nandy, Sangram Ashok Savant

The coevolution of hydrogen and oxygen during photocatalytic water splitting presents a challenge for efficient product separation. Here, we demonstrate membrane-free, drop-based photocatalytic water splitting with inherent product separation and competiti ...

2023