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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... -
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... -
A unified approach to enhanced sampling
The sampling problem lies at the heart of atomistic simulations and over the years many different enhanced sampling methods have been suggested towards its solution. These... -
In silico discovery of covalent organic frameworks for carbon capture
We screen a database of more than 69,000 hypothetical covalent organic frameworks (COFs) for carbon capture, using parasitic energy as a metric. In order to compute... -
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... -
Four- and twelve-band low-energy symmetric Hamiltonians and Hubbard parameter...
A computationally efficient workflow for obtaining low-energy tight-binding Hamiltonians for twisted bilayer graphene, obeying both crystal and time-reversal symmetries is... -
Molecular Dynamics Simulations of Crystal Nucleation from Solution at Constan...
A widespread method of crystal preparation is to precipitate it from a supersaturated solution. In such a process, control of solution concentration is of paramount importance.... -
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... -
Molecular mechanism of gas solubility in liquid: constant chemical potential ...
Accurate prediction of gas solubility in a liquid is crucial in many areas of chemistry, and a detailed understanding of the molecular mechanism of the gas solvation continues... -
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)... -
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... -
Using collective knowledge to assign oxidation states
Knowledge of the oxidation state of a metal centre in a material is essential to understand its properties. Chemists have developed several theories to predict the oxidation... -
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... -
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... -
Hidden order and multipolar exchange striction in a correlated f-electron system
The nature of order in low-temperature phases of some materials is not directly seen by experiment. Such "hidden orders" (HO) may inspire decades of research to identify the... -
On-surface synthesis and characterization of super-nonazethrene
This record contains data to support the findings discussed in our recent work on the synthesis and characterization of super-nonazethrene. Beginning with the early work of Clar... -
Sensitivity benchmarks of structural representations for atomic-scale machine...
This dataset contains three sets of CH4 geometries that are distorted along special directions, to reveal the sensitivity to atomic displacements of structural descriptors used... -
On‐surface synthesis of cumulene‐containing polymers via two‐step dehalogenat...
The record contains data that support our recent findings in the fabrication of cumulene containing polymers. Cumulene compounds are notoriously difficult to prepare and study... -
Naphthalene crystal shape prediction from molecular dynamics simulations
We used molecular dynamics simulations to predict the steady state crystal shape of naphthalene grown from ethanol solution. The simulations were performed at constant...