Publications associées à How do electron localization functions describe p-electron delocalization?

Publications associées (32)

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 Soc2024

Palladium‐Based Dyotropic Rearrangement Enables A Triple Functionalization of Gem‐Disubstituted Alkenes: An Unusual Fluorolactonization Reaction

Chenxu Liu, Qiang Feng, Jieping Zhu, Qian Wang

We report in this paper a Pd(II)-catalyzed migratory gem-fluorolactonization of ene-carboxylic acids. Reaction of 4-methylenealkanoic acid derivatives with Selectfluor in the presence of Pd(OAc)2 (1.0 mol %) at room temperature affords fluorolactones in go ...

Wiley-VCH Verlag GmbH2024

Electron-beam based nanoscale quantum controls

Hoda Shirzad

Advancing quantum technologies depends on the precise control of individual quantum systems, the so-called qubits, and the exploitation of their quantum properties. Nowadays, expanding the number of qubits to be entangled is at the core of the developments ...

EPFL2024

Magnetism of Single Surface Adsorbed Atoms Studied with Radio-Frequency STM

Clément Marie Soulard

This thesis investigates the magnetic properties of single atoms and molecules adsorbed on thin magnesium oxide decoupling layers, grown on a silver single crystal. To address these systems experimentally, we use a low temperature scanning tunneling micros ...

EPFL2024

Exciton migration in two-dimensional materials

Giovanni Consalvo Cistaro

Excitons play an essential role in the optical response of two-dimensional materials. These are bound states showing up in the band gaps of many-body systems and are conceived as quasiparticles formed by an electron and a hole. By performing real-time simu ...

Nature Portfolio2024

Measuring electrical properties in semiconductor devices by pixelated STEM and off-axis electron holography (or convergent beams vs. plane waves)

Victor Carle Adrien Boureau

We demonstrate the use of both pixelated differential phase contrast (DPC) scanning transmission electron microscopy (STEM) and off-axis electron holography (EH) for the measurement of electric fields and assess the advantages and limitations of each techn ...

Pergamon-Elsevier Science Ltd2024

Synthesis, isolation and application of a sila-ketenyl anion

Rosario Scopelliti

Ynolates or ketenyl anions, [RCCO]-, are negatively charged reactive intermediates, which can be generated in situ and used for divergent chemical transformations. Ynolates can react either at the oxygen or carbon centres or across the C-C triple bond, mak ...

Springernature2023

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

Anne-Clémence Corminboeuf, Jacob Terence Blaskovits, Marc Hamilton Folkmann Garner

Molecules where the first excited singlet state is lower in energy than the first excited triplet state have the potential to revolutionize OLEDs. This inverted singlet-triplet gap violates Hund's rule and currently there are only a few molecules which are ...

ROYAL SOC CHEMISTRY2023

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

Anne-Clémence Corminboeuf, Jacob Terence Blaskovits, Marc Hamilton Folkmann Garner

Molecules where the first excited singlet state is lower in energy than the first excited triplet state have the potential to revolutionize OLEDs. This inverted singlet-triplet gap violates Hund's rule and currently there are only a few molecules which are ...

ROYAL SOC CHEMISTRY2023

Ultrafast Electron Microscopy of Nanoscale Charge Dynamics in Semiconductors

Fabrizio Carbone, Ivan Madan, Giovanni Maria Vanacore, Simone Gargiulo, Francesco Barantani

The ultrafast dynamics of charge carriers in solids plays a pivotal role in emerging optoelectronics, photonics, energy harvesting, and quantum technology applications. However, the investigation and direct visualization of such nonequilibrium phenomena re ...

AMER CHEMICAL SOC2023

Momentum-Space Imaging of Ultra-Thin Electron Liquids in δ-Doped Silicon

Gabriel Aeppli

Two-dimensional dopant layers (δ-layers) in semiconductors provide the high-mobility electron liquids (2DELs) needed for nanoscale quantum-electronic devices. Key parameters such as carrier densities, effective masses, and confinement thicknesses for 2DELs ...

WILEY2023

Murunskite - a new class of functional material

Davor Tolj

The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...

EPFL2023

Implementing Multi-Electron Transfer Strategies in Uranium Chemistry

Dieuwertje Katelijn Modder

In the last decades, the activation of small molecules has attracted increasing attention for their use as cheap and abundant feedstock. Low-oxidation state uranium complexes have displayed high reactivity towards small molecules thanks to their unique pro ...

EPFL2023

Electron spectrometer calibration method

Tobias Kippenberg, Fabrizio Carbone, Arslan Sajid Raja, Thomas La Grange, Yujia Yang, Alexey Sapozhnik, Bruce Michael Raleigh Weaver, Paolo Cattaneo

The present invention concerns an energy dispersion calibration method for calibrating an electron spectrometer of an electron spectrometer system including at least one electron emission source, electron optics and the electron spectrometer. The method co ...

2023

Optimization of X-mode electron cyclotron current drive in high-electron-temperature plasma in the EAST tokamak

Joan Decker, Chunmin Zhang, Fang Liu

A discharge with electron temperature up to 14 keV has been achieved in EAST. Analysis of the electron cyclotron current drive (ECCD) efficiency at high electron temperature under EAST parameters is presented using C3PO/LUKE code. Simulation results show t ...

2023

Modelling of nonneutral plasmas trapped by electric and magnetic fields relevant to gyrotron electron guns

Guillaume Michel Le Bars

Gyrotrons are a class of high-power vacuum-electronics microwave sources, which are envisioned to play an important role in the domain of magnetically confined fusion plasmas. Indeed, only gyrotrons are capable of producing continuous electromagnetic waves ...

EPFL2023

Plasmonic effects in the neutralization of slow ions at a metallic surface

Marnik Bercx

Secondary electron emission is an important process that plays a significant role in several plasma-related applications. As measuring the secondary electron yield experimentally is very challenging, quantitative modelling of this process to obtain reliabl ...

WILEY-V C H VERLAG GMBH2023

Unveiling facet-dependent degradation and facet engineering for stable perovskite solar cells

Michael Graetzel, Felix Thomas Eickemeyer

A myriad of studies and strategies have already been devoted to improving the stability of perovskite films; however, the role of the different perovskite crystal facets in stability is still unknown. Here, we reveal the underlying mechanisms of facet-depe ...

American Association for the Advancement of Science2023

The fundamental relation between electrohelicity and molecular optical activity

Anne-Clémence Corminboeuf, Marc Hamilton Folkmann Garner

Electrohelicity arises in molecules such as allene and spiropentadiene when their symmetry is reduced and helical frontier molecular orbitals (MOs) appear. Such molecules are optically active and electrohelicity has been suggested as a possible design prin ...

ROYAL SOC CHEMISTRY2023

Tunnel junction sensing of TATP explosive at the single-molecule level

Helena Miljkovic, Radomir Zikic

Triacetone triperoxide (TATP) is a highly potent homemade explosive commonly used in terrorist attacks. Its detection poses a significant challenge due to its volatility, and the lack of portability of current sensing techniques. To address this issue, we ...

Royal Soc Chemistry2023