Publications associées à Géométrie moléculaire bipyramidale trigonale

Scanning Tunneling Microscopy for Molecules: Effects of Electron Propagation into Vacuum

Using scanning tunneling microscopy (STM), we experimentally and theoretically investigate isolated platinum phthalocyanine (PtPc) molecules adsorbed on an atomically thin NaCl(100) film vapor deposited on Au(111). We obtain good agreement between theory a ...

Amer Chemical Soc2024

Mechanistic Insight into Supramolecular Polymerization in Water Tunable by Molecular Geometry

Lukas Pfeifer

Supramolecular self-assembly in water based on non-covalent bonding is attracting major attention due to the potential of hydrogels and aqueous polymers in biomedical applications. Although supramolecular polymerization in organic solvents is well establis ...

CHINESE CHEMICAL SOC2022

Enhanced Intersystem Crossing and Transient Electron Spin Polarization in a Photoexcited Pentacene–Trityl Radical

David Lyndon Emsley, Jacques-Edouard Moser, Aaron James Rossini, Dominik Józef Kubicki, Etienne Christophe Socie, Moreno Lelli, Gabriele Stevanato, Claudia Esther Avalos

Identifying and characterizing systems that generate well-defined states with large electron spin polarization is of high interest for applications in molecular spintronics, high-energy physics, and magnetic resonance spectroscopy. The generation of electr ...

2020

Boosting the power conversion efficiency of perovskite solar cells to 17.7% with an indolo[3,2-b]carbazole dopant-free hole transporting material by improving its spatial configuration

Ulf Anders Hagfeldt, Xiaoqing Jiang

The development of facilely synthesized, dopant-free hole-transporting materials (HTMs) with high efficiency is of great significance for the potential application of perovskite solar cells (PSCs). Herein, we report two novel indolo[3,2-b]carbazole (ICZ) b ...

Royal Society of Chemistry2019

Determination and evaluation of the nonadditivity in wetting of molecularly heterogeneous surfaces

Francesco Stellacci, Michele Ceriotti, Sylvie Roke, Quy Ong Khac, Halil Ibrahim Okur, David Mark Wilkins, Zhi Luo, Anna Murello, Filip Kovacik

The interface between water and folded proteins is very complex. Proteins have "patchy" solvent-accessible areas composed of domains of varying hydrophobicity. The textbook understanding is that these domains contribute additively to interfacial properties ...

National Academy of Sciences2019

Development of Site-Specific Mg2+-RNA Force Field Parameters: A Dream or Reality? Guidelines from Combined Molecular Dynamics and Quantum Mechanics Simulations

Ursula Röthlisberger, Giulia Palermo, Lorenzo Casalino

The vital contribution of Mg2+ ions to RNA biology is challenging to dissect at the experimental level. This calls for the integrative support of atomistic simulations, which at the classical level are plagued by limited accuracy. Indeed, force fields intr ...

2017

Light absorption in 1D and 2D nanostructured organic semiconductors

Damien Rolland

Organic photovoltaics will be one of the corner stones in solving the increasing world's energy demand issue. For this reason, a better understanding of the detailed mechanisms involved in energy conversion in the employed nanostructured materials is still ...

EPFL2015

In-situ mapping of the molecular arrangement of amphiphilic dye molecules at the TiO2 surface of dye sensitized solar cells

Michael Graetzel, Ursula Röthlisberger, Francesco Stellacci, Ivano Tavernelli, Nicolas Tétreault, Negar Ashari Astani, Kislon Voitchovsky, Hauke Arne Harms

Amphiphilic sensitizers are central to the function of dye-sensitized solar cells. It is known that the cells performance depends on the molecular arrangement and the density of the dye on the semiconductor surface, but a molecular-level picture of the cel ...

2015

Synthesis and structural elucidation of bioactive triorganotin (IV) derivatives of sodium deoxycholate

Rosario Scopelliti

Trimethyl (1), tributyl (2), and triphenyl tin (3) derivatives of sodium (R)-4-((3R, 5R, 8R, 9S, 10S, 12S, 13R, 14S, 17R)-3,12-dihydroxy-10,13-dimethyl-hexadecahydro-1H-cyclopenta[a] phenanthren-17-yl)pentanoate (sodium deoxycholate) were synthesized by re ...

Taylor & Francis Ltd2014

Steric and electronic control over the structural diversity of N-(n-pyridinyl) diphenylphosphinic amides (n = 2 and 4) as difunctional ligands in triphenyltin(IV) adducts

Kurt Schenk, Farzaneh Fadaei Tirani

Two triphenyltin(IV) adducts of difunctional ligands, N-(n-pyridinyl) diphenylphosphinic amide (n = 2 and 4), have been synthesized and characterized by H-1, P-31, Sn-119 NMR and IR spectroscopy. The spectroscopic properties of the complexes were compared ...

Royal Soc Chemistry2014