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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... -
Spin excitations in nanographene-based antiferromagnetic spin-½ Heisenberg c...
Antiferromagnetic Heisenberg chains exhibit two distinct types of excitation spectra: gapped for integer-spin chains and gapless for half-integer-spin chains. However, in... -
Termini effects on the optical properties of graphene nanoribbons
First principles the optical response of finite-length armchair-edged graphene nanoribbons (AGNRs) within the framework of many-body perturbation theory. As a result of the... -
Ferroelectric, quantum paraelectric, or paraelectric? Calculating the evoluti...
We present an inexpensive first-principles approach for describing quantum paraelectricity that combines density functional theory (DFT) treatment of the electronic subsystem... -
Mapping uncharted territory in ice from zeolite networks to ice structures
We report a large-scale density-functional-theory study of the configuration space of water ice. We geometry optimise 74,963 ice structures, which are selected and constructed... -
A complementary screening for quantum spin Hall insulators in 2D exfoliable m...
Quantum spin Hall insulators (QSHIs) are a class of topological materials that has been extensively studied during the past decade. One of their distinctive features is the... -
Stability and magnetic behavior of exfoliable nanowire 1D materials
Low-dimensional materials can display enhanced electronic, magnetic, and quantum properties. However, 1D exfoliable nanowires have not been explored as much as their 2D and 0D... -
Modeling the Shape and Stability of Supported Co Nanoparticles under Fischer-...
Results of MC simulations (lowest energy geometries and energies, as well as energies and CN-profile taken every 5x107 iterations for each run) for all the investigated... -
Structural and Electrical Properties of Molecule-Linked Gold Nanoparticle Ass...
Raw data for the dissertation "Structural and Electrical Properties of Molecule-Linked Gold Nanoparticle Assemblies - A Single Interface Model", carried out in the... -
Data for Three-Coordinate Nickel and Metal-Metal Interactions in a Heterometa...
Experimental and computational data supporting the publication "Three-Coordinate Nickel and Metal-Metal Interactions in a Heterometallic Iron-Sulfur Cluster", published February... -
Series of Tetravalent Actinide Amidinates: Structure Determination and Bondin...
NMR spectra for the complex series in the publication together with the xyz coordinates of the optimized complexes. An example input-file for ORCA v4.1.2 for the... -
Investigation of the structure and dynamics of Gallium binding to high-affini...
All simulation, quantum chemical, experimental and publication data for publication "Investigation of the structure and dynamics of Gallium binding to high-affinity... -
Data for: Lattice dynamics and ultrafast energy flow between electrons, spins...
The ultrafast dynamics of magnetic order in a ferromagnet are governed by the interplay between electronic, magnetic and lattice degrees of freedom. In order to obtain a... -
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... -
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 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... -
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. -
StoBe Linux download
StoBe installation package for Linux -
StoBe Windows download
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Data publication: Electron-phonon coupling in transition metals beyond Wang's...
All input files and scripts to setup calculations in abinit. Also all output files that were used to generate the figures and tables.
