Publications associées à Topological Analysis of the Experimental Electron Density in Multiferroic Antiferromagnet Ba2MnGe2O7

Publications associées (13)

Lagnet: Better Electron Density Prediction for Lcao-based Data and Drug-like Substances

The electron density is an important object in quantum chemistry that is crucial for many downstream tasks in drug design. Recent deep learning approaches predict the electron density around a molecule from atom types and atom positions. Most of these meth ...

BMC2025

Can increasing the size and flexibility of a molecule reduce decoherence and prolong charge migration?

Jiri Vanicek, Alan Scheidegger

Coherent superposition of electronic states, created by ionizing a molecule, can initiate ultrafast dynamics of the electron density. Correlation between nuclear and electron motions, however, typically dissipates the electronic coherence in only a few fem ...

NAS2025

Embedded cluster approach for accurate electronic structure calculations of 229Th:CaF2

Kjeld Adrianus Antonius Gerardus Beeks

Building on recent advances of the embedded cluster approach combined with multiconfigurational theory, this work investigates the electronic states in thorium-doped CaF2 crystals. Th:CaF2 is established as a promising material for solid-state nuclear cloc ...

AMER PHYSICAL SOC2025

How Reproducible is the Synthesis of Zr-Porphyrin Metal-Organic Frameworks? An Interlaboratory Study

Wendy Lee Queen, Jocelyn Richard Roth

Metal-organic frameworks (MOFs) are a rapidly growing class of materials that offer great promise in various applications. However, the synthesis remains challenging: for example, a range of crystal structures can often be accessed from the same building b ...

Wiley-V C H Verlag Gmbh2024

Multi-machine benchmark of the self-consistent 1D scrape-off layer model DIV1D from stagnation point to target with SOLPS-ITER

Holger Reimerdes

This paper extends a 1D dynamic physics-based model of the scrape-off layer (SOL) plasma, DIV1D, to include the core SOL and possibly a second target. The extended model is benchmarked on 1D mapped SOLPS-ITER simulations to find input settings for DIV1D th ...

Iop Publishing Ltd2024

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

New ultrahigh-speed device concepts: from THz nanoplasma devices to glass-like electronics for neuromorphic computation

Mohammad Samizadeh Nikooytabalvandani

There is a never-ending push for electronic systems to provide faster operation speeds, higher energy efficiencies, and higher power capabilities at smaller scales. These requirements are apparent in different areas of electronics, from radiofrequency (RF) ...

EPFL2023

A spectroscopic inference and SOLPS-ITER comparison of flux-resolved edge plasma parameters in detachment experiments on TCV

Basil Duval, Holger Reimerdes, Christian Gabriel Theiler, Kevin Henricus Annemarie Verhaegh, Mirko Wensing, Artur Perek

This work presents the use of a collisional-radiative model to infer plasma parameters from 2D emissivities of several deuterium Balmer lines. The emissivities were obtained by MANTIS, an absolutely calibrated, ten-camera imaging polychromator with

IOP Publishing Ltd2022

Collaboration with Hans-Beat Burgi: crystallography at Bern and Lausanne

Dieter Schwarzenbach

INT UNION CRYSTALLOGRAPHY2022

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

Pivotal Role of Intersite Hubbard Interactions in Fe-Doped alpha-MnO2

Iurii Timrov

We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped alpha-MnO2 using density-functional theory with extended Hubbard functionals. The onsite U and intersite V Hubbard parameters ar ...

AMER CHEMICAL SOC2022

KCo2As2: A new portal for the physics of high-purity metals

Lin Yang

High-quality single crystals of KCo2As2 with the body-centered tetragonal ThCr2Si2 structure were grown using KAs self flux. Structural, magnetic, thermal, and electrical transport properties were investigated. No clear evidence for any phase transitions w ...

2022

Second-harmonic generation in atomically thin 1T-TiSe2 and its possible origin from charge density wave transitions

László Forró, Helmuth Berger

Optical second-harmonic generation (SHG) can only occur in noncentrosymmetric crystals in the leading electric-dipole approximation. Transition metal dichalcogenides with the 1T octahedral coordination is centrosymmetric, hence precluding SHG. Here we repo ...

AMER PHYSICAL SOC2022