Publications associées à Géométrie moléculaire tétraédrique

Influence of aerosol acidity and organic ligands on transition metal solubility and oxidative potential of fine particulate matter in urban environments

The adverse health effects of air pollution around the world have been associated with the inhalation of fine particulate matter (PM2.5). Such outcomes are thought to be related to the induction of oxidative stress due to the excess formation of reactive o ...

Elsevier2023

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

Synthesis and investigation of the thermal proper- ties of [Co(N H-3)(6)] [Co(C2O4)(3)]center dot 3H(2)O and [Ir(NH3)(6)][Ir(C2O4)(3)]

Ilia Kochetygov

The complexes [Co (NH3)(6)][Ir (C2O4)(3)] and [Ir(NH3)(6)][Co (C2O4)(3)center dot H2O have previously been synthesized and their thermal properties studied. The [Ir(NH3)(6)][Ir(C2O4)(3)] and [Co(NH3)(6)][Co(C2O4)(3)]center dot 3H(2)O complexes considered h ...

INT UNION CRYSTALLOGRAPHY2022

Monomeric Fe Species in Square Planar Geometry Active for Low Temperature NH3-SCR of NO

Oliver Kröcher, Davide Ferri

Monomeric Fe species in zeolites are considered to be the active sites for the low temperature activity toward ammonia-assisted selective catalytic reduction of nitrogen oxides (NH3-SCR) in exhaust gases. Herein, we report on a preparation method to synthe ...

AMER CHEMICAL SOC2022

Schiff base ligands derived from 1,2-bis(2 '-nitro-/amino-phenoxy)-3-R-benzene and 2-hydroxy-1-naphthaldehyde and their Cu/Zn(II) complexes: synthesis, characterization, X-ray structures and computational studies

Rosario Scopelliti

1,2-Bis(2'-nitrophenoxy)-3-R-benzenes {R = H (1), CH3 (2) and OCH3 (3)} have been prepared from the S-N-Ar reaction between 1-fluoro-2-nitrobenzene and 3-R-catechol (aromatic diol), and are then reduced to the corresponding diamines 1,2-bis(2'-aminophenoxy ...

ROYAL SOC CHEMISTRY2021

Seamless integration of design and Kirchhoff-Love shell analysis using analysis-suitable unstructured T-splines

Xiaodong Wei, Deepesh Toshniwal

Analysis-suitable T-splines (ASTS) including both extraordinary points and T-junctions are used to solve Kirchhoff-Love shell problems. Extraordinary points are required to represent surfaces with arbitrary topological genus. T-junctions enable local refin ...

ELSEVIER SCIENCE SA2020

Hydrogen Bonding of Ammonia with (H,OH)-Si(001) Revealed by Experimental and Ab Initio Photoelectron Spectroscopy

Alfredo Pasquarello, Oleg Yazyev

Combining experimental and ab initio core-level photoelectron spectroscopy (periodic DFT and quantum chemistry calculations), we elucidated how ammonia molecules bond to the hydroxyls of the (H,OH)-Si(001) model surface at a temperature of 130 K. Indeed, t ...

AMER CHEMICAL SOC2020

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

Energy and orientation independence of the channel branching in Ne* + ND3 chemi-ionisation

Andreas Osterwalder, Sean Dennis Steven Gordon

Collisions of excited neon atoms with ammonia molecules can lead to two reaction processes, dissociative ionisation and Penning ionisation. Both processes result in the ionisation of the ammonia molecule and redistribution of the electronic energy into the ...

2019

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

Simulating Energy Relaxation in Pump-Probe Vibrational Spectroscopy of Hydrogen-Bonded Liquids

Michele Ceriotti

We introduce a nonequilibrium molecular dynamics simulation approach, based on the generalized Langevin equation, to study vibrational energy relaxation in pump probe spectroscopy. A colored noise thermostat is used to selectively excite a set of vibration ...

Amer Chemical Soc2017

Iron oxide nanoparticles for diagnosis and therapy of lymph node metastases

Débora Bonvin

This thesis presents the synthesis, coating and characterization of iron oxide nanoparticles (IONPs) with properties especially designed for the ultimate simultaneous MRI detection and hyperthermia treatment of lymph node metastases, a combination called t ...

EPFL2017

Investigation of polycrystalline ZnO film growth by quantitative TEM orientation mapping

Arthur Brian Aebersold

Polycrystalline chemical vapour deposited ZnO films are commonly used as transparent electrodes for photovoltaic devices. Over the past years much effort has been put into improving their properties. Even though these films are now well optimised for speci ...

EPFL2017

Atomic-scale structure of the glassy Ge2Sb2Te5 phase change material: A quantitative assessment via first-principles molecular dynamics

Assil Bouzid, Carlo Massobrio

The amorphous structure of the phase change material Ge2Sb2Te5 (GST) has been the object of controversial structural models. By employing first-principles molecular dynamics within density functional theory, we are able to obtain quantitative agreement wit ...

Amer Physical Soc2017

Probing Defects and Correlations in the Hydrogen-Bond Network of ab Initio Water

Michele Ceriotti, Piero Gasparotto

The hydrogen-bond network of water is characterized by the presence of coordination defects relative to the ideal tetrahedral network of ice, whose fluctuations determine the static and time-dependent properties of the liquid. Because of topological constr ...

Amer Chemical Soc2016

On-Surface Assembly and Reactions of Organic Molecules in Ultra-High Vacuum

Claudius Morchutt

This thesis comprises the study of two types of 2D materials, those stabilized by non-covalent and those by covalent interactions. They are synthesized and studied on well-defined metallic surfaces in ultra-high vacuum (UHV). The self-assembly of terephtha ...

EPFL2016

Self-formation of hexagonal nanotemplates for growth of pyramidal quantum dots by metalorganic vapor phase epitaxy on patterned substrates

Elyahou Kapon, Alok Rudra, Benjamin Dwir, Romain Carron, Pascal Gallo, Alessandro Surrente

We demonstrate the self-formation of hexagonal nanotemplates on GaAs (111)B substrates patterned with arrays of inverted tetrahedral pyramids during metal-organic vapor phase epitaxy and its role in producing high-symmetry, site-controlled quantum dots (QD ...

Tsinghua Univ Press2016

Analytic first derivatives of floating occupation molecular orbital-complete active space configuration interaction on graphical processing units

Marine Eva Fedora Bouduban

The floating occupation molecular orbital-complete active space configuration interaction (FOMO-CASCI) method is a promising alternative to the state-averaged complete active space self-consistent field (SA-CASSCF) method. We have formulated the analytic f ...

Amer Inst Physics2015

Bipolar Conductance Switching of Single Anthradithiophene Molecules

Klaus Kern, Uta Schlickum, Hagen Klauk, Peter Wahl, Ivan Pentegov, Verena Katharina Schendel

Single molecular switches are basic device elements in organic electronics. The pentacene analogue anthradithiophene (ADT) shows a fully reversible binary switching between different adsorption conformations on a metallic surface accompanied by a charge tr ...

Amer Chemical Soc2015

Molecular Hydrogen Messengers Can Lead to Structural Infidelity: A Cautionary Tale of Protonated Glycine

Thomas Rizzo, Antoine Louis Claude Masson, Evan Rowland Williams

The effects of tagging protonated glycine with either He or with between 1 and 14 H2 molecules on the infrared photodissociation (IRPD) spectra and the ion structure was investigated. Differences in the IR spectra with either a single He atom or H2 molecul ...

American Institute of Physics2015