Publications associées à Computational and theoretical approaches for mechanistic understanding: general discussion

Publications associées (8)

Study of single molecule phenomena in plasmonic nanocavitites

The central aim of this thesis is to investigate single molecule phenomena in self-assembled plasmonic nanocavities, focusing on achieving single molecule sensitivity within these highly confined electromagnetic environments. While self-assembled nanocavit ...

EPFL2025

Ruthenium(II)-Arene Complexes with Glycosylated NHC-Carbene Co-Ligands: Synthesis, Hydrolytic Behavior, and Binding to Biological Molecules

Paul Joseph Dyson, Rosario Scopelliti, Farzaneh Fadaei Tirani, Daniel Ortiz Trujillo, Mouna Hadiji

Ruthenium(II) complexes with a three-legged piano-stool structure based on an arene ring, an N-heterocyclic carbene (NHC)-carbene ligand with a peracetylated glucose moiety and two chlorides or one bidentate ligand, were prepared and characterized by spect ...

AMER CHEMICAL SOC2023

Observation of a Plastic Crystal in Water-Ammonia Mixtures under High Pressure and Temperature

Livia Eleonora Bove Kado

Solid mixtures of ammonia and water, the so-called ammonia hydrates, are thought to be major components of solar and extra-solar icy planets. We present here a thorough characterization of the recently reported high pressure (P)-temperature (T) phase VII o ...

AMER CHEMICAL SOC2023

Catalytic valorization of lignocellulose and its derived feedstocks into fuels and chemicals

Zhaofu Fei

ELSEVIER2023

Family of Gaussian wavepacket dynamics methods from the perspective of a nonlinear Schrodinger equation

Jiri Vanicek

Many approximate solutions of the time-dependent Schrodinger equation can be formulated as exact solutions of a nonlinear Schrodinger equation with an effective Hamiltonian operator depending on the state of the system. We show that Heller's thawed Gaussia ...

2023

Observation of site-selective chemical bond changes via ultrafast chemical shifts

Christoph Bostedt, Solène Oberli

X-ray photoelectron spectroscopy probes the chemical environment in a molecule at a specific atomic site. Here the authors extend this concept with a site selective trigger to follow chemical bond changes as they occur on the femtosecond time scale. ...

Nature Portfolio2022

Super-resolved Optical Mapping of Reactive Sulfur-Vacancies in Two-Dimensional Transition Metal Dichalcogenides

Aleksandra Radenovic, Andras Kis, Magalí Alejandra Lingenfelder, Martina Lihter, Michal Daniel Macha, Zhenyu Wang, Yanfei Zhao, Jean Camille Benjamin Comtet, Karla Banjac, Miao Zhang, Tzu-Heng Chen, Jing Zhang

Transition metal dichalcogenides (TMDs) represent a class of semiconducting two-dimensional (2D) materials with exciting properties. In particular, defects in 2D-TMDs and their molecular interactions with the environment can crucially affect their physical ...

AMER CHEMICAL SOC2021

Stay positive: catalysis with 1,3,2-diazaphospholenes

Nicolai Cramer, John Henry Reed, Johannes Klett

P-Hydrido 1,3,2-diazaphospholenes (DAPs) are a class of nucleophilic molecular hydrides capable of addition to a variety of substrates. They can be turned over with terminal reductants and emerged over the last few years as powerful and versatile catalysts ...

2020