Publications related to Trigonal bipyramidal molecular geometry

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

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, Moreno Lelli, Etienne Christophe Socie, 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

Xiaoqing Jiang, Ulf Anders Hagfeldt

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 SOC 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 ...

PNAS2019

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

Complex Magnetic Exchange Coupling between Co Nanostructures and Ni(111) across Epitaxial Graphene

Harald Brune, François Patthey, Stefano Rusponi, Marina Pivetta, Pietro Gambardella, Fabio Donati

We report on the magnetic coupling between isolated Co atoms as well as small Co islands and Ni(111) mediated by an epitaxial graphene layer. X-ray magnetic circular dichroism and scanning tunneling microscopy combined with density functional theory calcul ...

American Chemical Society2016

Reduction of Mn19 Coordination Clusters on a Gold Surface

Harald Brune, Stefano Rusponi, Christian Wäckerlin, Jan Gui-Hyon Dreiser

The magnetic properties of a Mn-19 coordination cluster equipped with methylmercapto substituents on the organic ligands, [(Mn12Mn7II)-Mn-III(mu(4)-O)(8)(mu(3)-Cl)(7.7)(mu(3)-OMe)(0.3)(HLSMe)(12)(MeOH)(6)]Cl-2 center dot 27MeCN (Mn-19(SMe)) (H3LSMe = 2,6-b ...

Amer Chemical Soc2015

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