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TD-DFT for PZX-tolan and Geometry optimization for Radicals
This dataset contains (TD-)DFT calculations for a series of N-Tolanyl-phenochalcogenazines PZX in neutral and radical form with two different geometries. For the radicals, only... -
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High-throughput thiophene adsorption calculations on bimetallic surfaces
We present a large dataset of density functional theory calculations of thiophene (C4H4S) adsorbed on metallic and bimetallic (100) surfaces performed in Quantum Espresso. In... -
Steering large magnetic exchange coupling in nanographenes near the closed-sh...
The design of open-shell carbon-based nanomaterials is at the vanguard of materials science, steered by their beneficial magnetic properties like weaker spin–orbit coupling than... -
Infrared spectra in amorphous alumina
We present a combined study based on experimental measurements of infrared (IR) dielectric function and first-principles calculations of IR spectra and vibrational density of... -
Solvation Structure and UV-Visible Absorption Spectra of the Nitrate Anion at...
Nitrate is a significant contaminant in Polar snow. Its photolysis in environmental sunlight generates reactive nitrogen, which impacts the oxidative capacity of the atmosphere,... -
Accelerating GW calculations through machine learned dielectric matrices
The GW approach produces highly accurate quasiparticle energies, but its application to large systems is computationally challenging, which can be largely attributed to the... -
Accelerating GW calculations through machine learned dielectric matrices
The GW approach produces highly accurate quasiparticle energies, but its application to large systems is computationally challenging, which can be largely attributed to the... -
Electronic and optical properties of the hydrogen boride sheet from the many-...
We study the electronic and optical properties of the hydrogen boride sheet by using the many-body perturbation theory with the perturbative GW (G₀W₀) approximation. It was... -
Replication Data for: Conformational tuning improves the stability of spirocy...
Nitroxides are widely used as probes and polarization transfer agents in spectroscopy and imaging.These applications require high stability towards reducing biological... -
Hydrogen-induced insulating state accompanied by inter-layer charge ordering ...
The effect of hydrogen doping on the crystal structure and the electronic state in SmNiO₃ is investigated by means of density-functional theory with a combinatorial... -
Accurate fourth-generation machine learning potentials by electrostatic embed...
In recent years, significant progress has been made in the development of machine learning potentials (MLPs) for atomistic simulations with applications in many fields from... -
Many-body screening effects in liquid water
The screening arising from many-body excitations is a crucial quantity for describing ab-sorption and inelastic X-ray scattering (IXS) of materials. Similarly, the electron... -
D9.1 - CSC Transnational Access success story
This document describes the fruitful collaboration of Dr. Volker Deringer from the University of Cambridge, UK, and Dr. Miguel Caro, from the Aalto University, Finland, which... -
Data publication: Energy relaxation and electron-phonon coupling in laser-exc...
DFT data and results for Al and Cu for the DOS, phonon DOS, and Eliashberg function depending on the electron temperature. -
Novel Mechanisms of Green Tea Anti-Oxidants by Mu-SR, INS and DFT Experiments
A proposal is made to continue ongoing ALC-muSR experiments on the green-tea anti-oxidant EGCG and its analogue. Several overlapping resonances observed on HiFi made it... -
Towards a validated standard method for performing DFT calculations of muoniu...
In this proposal we want to address the issue of the identification of the different muonium adducts that are possible in Alq3 without any crystallographic constraints, and... -
Novel Anti-Oxidant Mechanisms 3: Extending the Gamut to Lycopene, THC and Mel...
We propose to determine the possibility for H-addition occurring in the natural anti-oxidants lycopene, melatonin and Delta9-THC, by ALC-muSR on the HiFi instrument. Our... -
Hund excitations and the efficiency of Mott solar cells
We study the dynamics of photoinduced charge carriers in semirealistic models of LaVO3 and YTiO3 polar heterostructures. It is shown that two types of impact ionization...