Publications associées à Dimère

Physics-Inspired Equivariant Descriptors of Nonbonded Interactions

Michele Ceriotti, Philip Robin Loche, Kevin Kazuki Huguenin-Dumittan

One essential ingredient in many machine learning (ML) based methods for atomistic modeling of materials and molecules is the use of locality. While allowing better system-size scaling, this systematically neglects long-range (LR) effects such as electrost ...

Amer Chemical Soc2023

Isolation, Characterisation and Reactivity of N-Heterocyclic Diazoolefins

Paul Varava

Examples for applications of nitrous oxide in organic synthesis remain rare up until today. First mayor contributions of our group were published in 2012, when nitrous oxide was successfully captured by N-heterocyclic carbenes. Subsequent studies investiga ...

EPFL2022

Three-membered cyclic digermylenes stabilised by an N-heterocyclic carbene dagger

Zhaowen Dong

Treatment of potassium salts of silole dianions with donor stabilised germanium dichlorides gave the anticipated silagermafulvenylidenes R2Si = Ge(Do) (R2Si = 1-silacyclopentadiendiyl, Do = N-heterocyclic carbene (NHC)) only as transient intermediates in a ...

2021

Assessment of transferable forcefields for protein simulations attests improved description of disordered states and secondary structure propensities, and hints at multi-protein systems as the next challenge for optimization

Matteo Dal Peraro, Luciano Andres Abriata

Continuous assessment of transferable forcefields for molecular simulations is essential to identify their weaknesses and direct improvement efforts. The latest efforts focused on better describing disordered proteins while retaining proper description of ...

2021

Controllable CO adsorption determines ethylene and methane productions from CO2 electroreduction

Yang Li, Jun Li, Zhiwen Zhou, Hao Yang, Bo Zhang

Among all CO2 electroreduction products, methane (CH4) and ethylene (C2H4) are two typical and valuable hydrocarbon products which are formed in two different pathways: hydrogenation and dimerization reactions of the same CO intermediate. Theoretical studi ...

ELSEVIER2021

Phosphoregulated orthogonal signal transduction in mammalian cells

Leo Scheller, Maysam Mansouri

Orthogonal tools for controlling protein function by post-translational modifications open up new possibilities for protein circuit engineering in synthetic biology. Phosphoregulation is a key mechanism of signal processing in all kingdoms of life, but too ...

Nature Research2020

Strongly Red-Shifted Photoluminescence Band Induced by Molecular Twisting in Cyanine (Cy3) Dye Films

Frank Nüesch, Roland Hany, Jakob Heier, Surendra Babu Anantharaman, Chuyao Peng

Cyanine dye molecules, used as monomers or in aggregate form, find interesting applications in optoelectronic devices. Among the various aggregate species incorporating organic dyes, centrosymmetric dimers are known as nonluminescent. They can act as excit ...

American Chemical Society2017

The Nature of Ion Conduction in Methylammonium Lead Iodide: A Multimethod Approach

Michael Graetzel, Joachim Maier, Alessandro Senocrate

By applying a multitude of experimental techniques including H-1, N-14, Pb-207 NMR and I-127 NMR/NQR, tracer diffusion, reaction cell and doping experiments, as well as stoichiometric variation, conductivity, and polarization experiments, iodine ions are u ...

Wiley-Blackwell2017

Predicting Product Distribution of Propene Dimerization in Nanoporous Materials

Berend Smit

In this work, a theoretical framework is developed to explain and predict changes in the product distribution of the propene dimerization reaction, which yields a mixture of C-6 olefin isomers, resulting from the use of different porous materials as cataly ...

American Chemical Society2017

Structural, Dynamical, and Electronic Properties of Liquid Water: A Hybrid Functional Study

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli, Francesco Ambrosio

We study structural, dynamical, and electronic properties of liquid water through ab initio molecular dynamics (MD) simulations based on a hybrid functional which includes nonlocal van der Waals (vdW) interactions. The water dimer, the water hexamer, and t ...

Amer Chemical Soc2016