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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... -
Effect of charge self-consistency in DFT+DMFT calculations for complex transi...
We investigate the effect of charge self-consistency (CSC) in density-functional theory plus dynamical mean-field theory calculations compared to simpler “one-shot” calculations... -
The QMspin data set: Several thousand carbene singlet and triplet state struc...
High-quality data sets of free carbenes have remained unavailable in the scientific literature so far. We provide approximately 5k and 8k verified carbene structures in their... -
Highly anisotropic interlayer magnetoresitance in ZrSiS nodal-line Dirac semi...
In this work, we investigate the angle-dependent magnetoresistance (AMR) of the layered nodal-line Dirac semimetal ZrSiS for the in-plane and out-of-plane current directions.... -
Effects of perturbation order and basis set on alchemical predictions within ...
This Dataset contains Supplementary information to the article "Effects of perturbation order and basis set on alchemical predictions" by Giorgio Domenichini, Guido Falk von... -
Structure evolution of graphitic surface upon oxidation: insights by scanning...
Oxidation of graphitic materials has been studied for more than a century to synthesize materials such as graphene oxide, nanoporous graphene, and to cut or unzip carbon... -
3D ordering at the liquid–solid polar interface of nanowires
The nature of the liquid–solid interface determines the characteristics of a variety of physical phenomena, including catalysis, electrochemistry, lubrication, and crystal... -
Evidence of large polarons in photoemission band mapping of the perovskite se...
Lead-halide perovskite (LHP) semiconductors are emergent optoelectronic materials with outstanding transport properties which are not yet fully understood. We find signatures of... -
Structural involvement in the melting of the charge density wave in 1T-TiSe2
The simultaneous condensation of electronic and structural degrees of freedom gives rise to new states of matter, including superconductivity and charge-density-wave formation.... -
Building a consistent and reproducible database for adsorption evaluation in ...
We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal’s postcombustion flue... -
Assessment of approximate methods for anharmonic free energies
Quantitative evaluation of the thermodynamic properties of materials—most notably their stability, as measured by the free energy—must take into account the role of thermal and... -
Improving the Mechanical Stability of Metal-Organic Frameworks Using Chemical...
Metal-organic frameworks (MOFs) have emerged as versatile materials for applications ranging from gas separation and storage, catalysis, and sensing. The attractive feature of... -
QMrxn20: Thousands of reactants and transition states for competing E2 and SN...
For competing E2 and SN2 reactions, we report 4'400 validated transition state geometries and 143'200 reactant complex geometries including conformers obtained at MP2/6-311G(d)... -
On the effects of the degrees of freedom on calculating diffusion properties ...
If one carries out a molecular simulation of N particles using periodic boundary conditions, linear momentum is conserved and hence the number of degrees of freedom is set to... -
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... -
Persistence of a surface state arc in the topologically trivial phase of MoTe2
This record contains the experimental band structure of MoTe2. The material exhibits a structural phase transition at approximately 240 K, and in the low-temperature 1T’ phase... -
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... -
Equivariant representations for molecular Hamiltonians
The application of machine learning to the modeling of materials and molecules has proven to be extremely successful in accelerating the understanding, design, and... -
A New Kind of Atlas of Zeolite Building Blocks
We have analyzed structural motifs in the Deem database of hypothetical zeolites to investigate whether the structural diversity found in this database can be well-represented... -
Electronic transport across quantum dots in graphene nanoribbons: Toward buil...
The success of all-graphene electronics is severely hindered by the challenging realization and subsequent integration of semiconducting channels and metallic contacts. Here, we...