Concept
Structure chimique
Publications associées (330)
Excited State-Specific CASSCF Theory for the Torsion of Ethylene
State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and practicality for chemical ...
Amer Chemical Soc2024Plasmonically enhanced molecular junctions for investigation of atomic-scale fluctuations in self-assembled monolayers
Molecular junctions represent a fascinating frontier in the realm of nanotechnology and are one of thesmallest optoelectronic devices possible, consisting of individual molecules or a group of moleculesthat serve as the active element sandwiched between co ...
EPFL2024Investigation of mycelium film as the adhesive for poplar veneer bonding: insight into interfacial bonding mechanisms
The emergence of mycelium-bonded biocomposites has been stimulated in the quest for sustainable development. These biocomposites exhibit enhanced mechanical properties through hot pressing, with mycelium playing a crucial role as both the adhesive and rein ...
Abingdon2024Realization of Organocerium-Based Fullerene Molecular Materials Showing Mott Insulator-Type Behavior
Electron-rich organocerium complexes (C5Me4H)(3)Ce and [(C5Me5)(2)Ce(ortho-oxa)], with redox potentials E-1/2 = -0.82 V and E-1/2 = -0.86 V versus Fc/Fc(+), respectively, were reacted with fullerene (C-60) in different stoichiometries to obtain molecular m ...
Amer Chemical Soc2024Well-Defined Ti Surface Sites in Ziegler-Natta Pre-Catalysts from 47/49Ti Solid-State Nuclear Magnetic Resonance Spectroscopy
Treatment of Ziegler-Natta (ZN) catalysts with BCl3 improves their activity by increasing the number of active sites. Here we show how Ti-47/49 solid-state nuclear magnetic resonance (NMR) spectroscopy enables us to understand the electronic structure of t ...
Washington2024Electronic structure and lattice dynamics of 1T-VSe2:Origin of the three-dimensional charge density wave
To characterize in detail the charge density wave (CDW) transition of 1T-VSe2, its electronic structure and lattice dynamics are comprehensively studied by means of x-ray diffraction, muon spectroscopy, angle resolved photoemission (ARPES), diffuse and ine ...
Amer Physical Soc2024Axial-Equatorial Halide Ordering in Layered Hybrid Perovskites from Isotropic-Anisotropic 207Pb NMR
David Lyndon Emsley, Michael Allan Hope, Ümmügülsüm Günes, Manuel Cordova, Aditya Mishra
Bandgap-tuneable mixed-halide 3D perovskites are of interest for multi-junction solar cells, but suffer from photoinduced spatial halide segregation. Mixed-halide 2D perovskites are more resistant to halide segregation and are promising coatings for 3D per ...
Weinheim2024Metal Catalysts for the Electrochemical Reduction of CO2
The world by and large has adopted the The Paris Agreement, which commits any signing party to cut greenhouse emissions drastically and prevent global heating above 2 °C beyond pre-industrial levels. For this ambitious goal to be met, ratifying states need ...
EPFL2023How to Find Molecules with Long-lasting Charge Migration?
Jiri Vanicek, Alan Scheidegger, Nikolay Golubev
Under certain conditions, the ionization of a molecule may create a superposition of electronic states, leading to ultrafast electron dynamics. If controlled, this motion could be used in attochemistry applications, but it has been shown that the decoheren ...
SWISS CHEMICAL SOC2023Atomic-Level Structure and Thermodynamic and Kinetic Modelling of Zinc-Modified C-S-H
The most promising solution towards cementitious materials with a lower carbon footprint is the partial substitution of the clinker by supplementary cementitious materials (SCMs) such as fly ash, blast furnace slag, limestone and calcined clays. The produc ...
EPFL2023