Publication

Cyclometalated Iridium(III) Complexes Based on Phenyl-Imidazole Ligand

Publications associées (31)

Oxygen Evolution at the BiVO4-Water Interface: Mechanism of the Water Dehydrogenation Reaction

Alfredo Pasquarello, Julia Anna Wiktor, Sai Lyu

We study the water dehydrogenation reaction at the BiVO4(010)-water interface by combining nudged-elastic-band calculations and electronic structure calculations at the hybrid functional level. We investigate the pathway and the kinetic barrier for the adi ...

AMER CHEMICAL SOC2022

Chiral Cyclic Alkyl Amino Carbene (CAAC) Transition-Metal Complexes: Synthesis, Structural Analysis, and Evaluation in Asymmetric Catalysis

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Despite recent advances in the field of cyclic alkyl amino carbenes (CAACs) including a few complementary synthetic strategies affording CAACs with various substitution patterns, the application potential of chiral CAACs to efficiently catalyze asymmetric ...

2022

Development of metal-organic frameworks based on N-heterocyclic ligands

Ilia Kochetygov

Metal-organic frameworks (MOFs) have firmly established in the field of porous materials since their early discovery in the 1990s. With a plethora of applications, these materials offer endless possibilities owing to their tunable, modular nature. The vast ...

EPFL2022

Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties

Michele Ceriotti, Michael John Willatt, Jigyasa Nigam

Symmetry considerations are at the core of the major frameworks used to provide an effective mathematical representation of atomic configurations that is then used in machine-learning models to predict the properties associated with each structure. In most ...

AIP Publishing2022

A Mesoionic Diselenolene Anion and the Corresponding Radical Dianion

Andrzej Sienkiewicz, Kay Severin, Rosario Scopelliti, Farzaneh Fadaei Tirani, Abdusalom Suleymanov, Cesare Berton, Zhaowen Dong

Dichalcogenolenes are archetypal redox non-innocent ligands with numerous applications. Herein, we describe a diselenolene ligand with fundamentally different electronic properties. By selenation of a C2-protected imidazolium salt, we have prepared a mesoi ...

2022

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

Light emission properties of mechanical exfoliation induced extended defects in hexagonal boron nitride flakes

Anna Fontcuberta i Morral, Nicolas Tappy

Recently, hexagonal boron nitride (hBN) has become an interesting platform for quantum optics due to its peculiar defect-related luminescence properties. Concomitantly, hBN was established as the ideal insulating support for realizing 2D materials devices, ...

IOP Publishing Ltd2022

Review-Origin and Promotional Effects of Plasmonics in Photocatalysis

Olivier Martin, Madasamy Thangamuthu

Plasmonic effects including near-field coupling, light scattering, guided mode through surface plasmon polaritons (SPPs), Forster resonant energy transfer (FRET), and thermoplasmonics are extensively used for harnessing inexhaustible solar energy for photo ...

ELECTROCHEMICAL SOC INC2022

Copper(ii) complexes with tridentate halogen-substituted Schiff base ligands: synthesis, crystal structures and investigating the effect of halogenation, leaving groups and ligand flexibility on antiproliferative activities

Rosario Scopelliti

To investigate the effect of different halogen substituents and leaving groups and the flexibility of ligands on the anticancer activity of copper complexes, sixteen copper(ii) complexes with eight different tridentate Schiff-base ligands containing pyridi ...

ROYAL SOC CHEMISTRY2021

Hetero-Bis-Conjugation of Bioactive Molecules to Half-Sandwich Ruthenium(II) and Iridium(III) Complexes Provides Synergic Effects in Cancer Cell Cytotoxicity

Paul Joseph Dyson, Lucinda Kate Batchelor, Mouna Hadiji

Four bipyridine-type ligands variably derivatized with two bioactive groups (taken from ethacrynic acid, flurbiprofen, biotin, and benzylpenicillin) were prepared via sequential esterification steps from commercial 2,2'-bipyridine-4,4'-dicarboxylic acid an ...

AMER CHEMICAL SOC2021

Photo- and thermally-induced electronic and structural dynamics in perovskites and transition metal oxides

Oliviero Cannelli

In this thesis, we exploited optical and X-ray pump-probe methods in a synergistic approach to study the interplay of the electronic, spin and structural degrees of freedom in two class of complex systems relevant for solar energy conversion applications: ...

EPFL2021