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Controlled magnetic bistability of a helical non-Kekulé hydrocarbon on a Au(1...
Recent advances in the synthesis of graphene fragments that possess unpaired π-electrons and display high-spin ground states have unlocked possibilities to explore exotic... -
A deep learning model for chemical shieldings in molecular organic solids inc...
Nuclear Magnetic Resonance (NMR) chemical shifts are powerful probes of local atomic and electronic structure that can be used to resolve the structures of powdered or amorphous... -
Carrier mobilities and electron-phonon interactions beyond DFT
<p>Electron-phonon coupling is a key interaction that governs diverse physical processes such as carrier transport, superconductivity, and optical absorption. Calculating... -
Ab initio modeling of thermal transport through van der Waals materials
An advanced modeling approach is presented to shed light on the thermal transport properties of van der Waals materials (vdWMs) composed of single-layer transition metal... -
Ab initio modeling of thermal transport through van der Waals materials
An advanced modeling approach is presented to shed light on the thermal transport properties of van der Waals materials (vdWMs) composed of single-layer transition metal... -
A ductility criterion for bcc high entropy alloys
A current goal driving alloy development is the identification of alloy compositions for high temperature applications but with the additional requirement of sufficient... -
Structure-property maps with kernel principal covariates regression
Data analyses based on linear methods constitute the simplest, most robust, and transparent approaches to the automatic processing of large amounts of data for building... -
Structure-property maps with kernel principal covariates regression
Data analyses based on linear methods constitute the simplest, most robust, and transparent approaches to the automatic processing of large amounts of data for building... -
Predicting electronic screening for fast Koopmans spectral functional calcula...
Koopmans spectral functionals represent a powerful extension of Kohn-Sham density-functional theory (DFT), enabling accurate predictions of spectral properties with... -
Predicting electronic screening for fast Koopmans spectral functional calcula...
Koopmans spectral functionals are a powerful extension of Kohn-Sham density-functional theory (DFT) that enable the prediction of spectral properties with state-of-the-art... -
Divalent Path to Enhance p-Type Conductivity in a SnO Transparent Semiconductor
The role of the divalent nature of tin is explored in tin monoxide, revealing a novel path for enhancing p-type conductivity. The consequences of oxygen off-stoichiometry... -
Zigzag graphene nanoribbons with periodic porphyrin edge extensions
Graphene nanoribbons (GNRs) with zigzag edges are promising materials for spintronic devices due to their tunable bandgaps and spin-polarized edge states. Porphyrins offer... -
Phase equilibrium of liquid water and hexagonal ice from enhanced sampling mo...
We study the phase equilibrium between liquid water and ice Ih modeled by the TIP4P/Ice interatomic potential using enhanced sampling molecular dynamics simulations. Our... -
Topological frustration induces unconventional magnetism in a nanographene
The chemical versatility of carbon imparts manifold properties to organic compounds, where magnetism remains one of the most desirable but elusive. Polycyclic aromatic... -
Emergence of nontrivial low-energy Dirac fermions in antiferromagnetic EuCd2As2
When magnetism meets topology, colorful novel states can be created in materials. The realization of magnetic topological Dirac materials remains a major issue in topological... -
Bias free multiobjective active learning for materials design and discovery
The design rules for materials are clear for applications with a single objective. For most applications, however, there are often multiple, sometimes competing objectives where... -
Pure Magnesium DFT calculations for interatomic potential fitting
This dataset provides DFT (density functional theory as implemented in VASP, Vienna Ab Initio Simulation Package) calculations for pure Magnesium. It was designed by Binglun... -
SPAᴴM(a,b): encoding the density information from guess Hamiltonian in quantu...
Recently, we introduced a class of molecular representations for kernel-based regression methods — the spectrum of approximated Hamiltonian matrices (SPAᴴM) — that takes... -
Randomly-displaced methane configurations
Most of the datasets to benchmark machine-learning models contain minimum-energy structures, or small fluctuations around stable geometries, and focus on the diversity of... -
Randomly-displaced methane configurations
Most of the datasets to benchmark machine-learning models contain minimum-energy structures, or small fluctuations around stable geometries, and focus on the diversity of...
