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A fourth-generation high-dimensional neural network potential with accurate e...
Machine learning potentials have become an important tool for atomistic simulations in many fields, from chemistry via molecular biology to materials science. Most of the... -
Detecting electron-phonon coupling during photoinduced phase transition
This record contains the data supporting our recent findings on electron-phonon coupling during photoinduced phase transition. We measure mode- and band-selective... -
Principles of isomer stability in small clusters
In this work we study isomers of several representative small clusters to find principles for their stability. Our conclusions about the principles underlying the structure of... -
Synthesis and characterization of [7]triangulene
In this record we provide data to support our recent findings related to the fabrication of [7]triangulene. Triangulene and its π-extended homologues constitute non-Kekulé... -
On-surface synthesis of singly and doubly porphyrin-capped graphene nanoribbo...
In this record we provide data to support our recent findings on the synthesis of porphyrin-capped graphene nanoribbons. On-surface synthesis has emerged as a powerful tool for... -
Chemical stability of hydrogen boride nanosheets in water
Hydrogen boride sheet is a recently fabricated boron-based two-dimensional nanosheet. For the interest of using it in electronic and catalytic applications, it is important that... -
Synergistic effects in low-temperature CO oxidation on cerium oxide surfaces
The mechanisms underlying the reaction between carbon monoxide (CO) and activated dioxygen on metal oxide substrates to produce CO₂ remain poorly understood, particularly... -
Quantum mechanical dipole moments in the QM7b, 21k molecules of QM9, and MuML...
Molecular dipole moments of the QM7b dataset, a random sample of 21'000 molecules from the QM9 dataset, and the MuML showcase set (including the four challenge series) described... -
Property map collective variable as a useful tool for force field correction
Molecular mechanics potentials for small molecules suffer inaccuracies. To apply corrections we used a concept called property map to calculate corrections. It was calculated as... -
Property map collective variable as a useful tool for force field correction
Molecular mechanics potentials for small molecules suffer inaccuracies. To apply corrections we used a concept called property map to calculate corrections. It was calculated as... -
On the sign of the linear magnetoelectric coefficient in Cr₂O₃
We establish the sign of the linear magnetoelectric (ME) coefficient, α, in chromia, Cr₂O₃. Cr₂O₃ is the prototypical linear ME material, in which an electric (magnetic) field... -
Depth-dependent time reversal symmetry breaking response in the charge-ordere...
The AV₃Sb₅ kagome superconductors series are of intense interest due to their diverse and intricate properties. The breaking of time-reversal symmetry (TRS) in the normal state... -
Growth optimization and device integration of narrow-bandgap graphene nanorib...
The electronic, optical, and magnetic properties of graphene nanoribbons (GNRs) can be engineered by controlling their edge structure and width with atomic precision through... -
Interplay of metallicity, ferroelectricity and layer charges in SmNiO₃/BaTiO₃...
Using density-functional theory, we demonstrate that the formal layer charges of the metallic samarium nickelate electrode influence the spontaneous ferroelectric polarization... -
Efficient and accurate defect level modelling in monolayer MoS₂ via GW+DFT wi...
Within the framework of many-body perturbation theory integrated with density functional theory (DFT), a novel defect-subspace projection GW method, the so-called p-GW, is... -
Disorder-resilient transition of Helical to Conical ground states in M<sub>1/...
The discovery of chiral helical magnetism (CHM) in Cr<sub>1/3</sub>NbS<sub>2</sub> and the stabilization of a chiral soliton lattice (CSL) has attracted... -
Disorder-resilient transition of Helical to Conical ground states in M<sub>1/...
The discovery of chiral helical magnetism (CHM) in Cr<sub>1/3</sub>NbS<sub>2</sub> and the stabilization of a chiral soliton lattice (CSL) has attracted... -
Quasiparticle interference on the surface of Bi<sub>2</sub>Se<sub>3</sub> ter...
Among the family of topological superconductors derived from Bi<sub>2</sub>Se<sub>3</sub>,... -
Low-energy modeling of three-dimensional topological insulator nanostructures
We develop an accurate nanoelectronic modeling approach for realistic three-dimensional topological insulator nanostructures and investigate their low-energy surface-state... -
Single-site DFT+DMFT for vanadium dioxide using bond-centered orbitals
We present a combined density-functional theory and single-site dynamical mean-field theory (DMFT) study of vanadium dioxide (VO₂) using an unconventional set of bond-centered...
