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General invariance and equilibrium conditions for lattice dynamics in 1D, 2D,...
The long-wavelength behavior of vibrational modes plays a central role in carrier transport, phonon-assisted optical properties, superconductivity, and thermomechanical and... -
One-shot approach for enforcing piecewise linearity on hybrid functionals: ap...
We present an efficient procedure for constructing nonempirical hybrid functionals to accurately predict band gaps of extended systems. We determine mixing parameters by... -
Coupled spin states in armchair graphene nanoribbons with asymmetric zigzag e...
In this record we provide data supporting our recent work on coupled spin states in armchair nanoribbons. Exact positioning of sublattice imbalanced nanostructures in graphene... -
On-surface polyarylene synthesis by cycloaromatization of isopropyl substituents
In this record we provide the data to support our recent finding on surface catalyzed cycloaromatization. Immobilization of organic building blocks on metal surfaces and their... -
Large-cavity coronoids with different inner and outer edge structures
Coronoids, polycyclic aromatic hydrocarbons with geometrically defined cavities, are promising model structures of porous graphene. This record contains data to support our... -
Charge separation and charge carrier mobility in photocatalytic metal-organic...
Metal-Organic Frameworks (MOFs) are highly versatile materials owing to their vast structural and chemical tunability. These hybrid inorganic-organic crystalline materials offer... -
Edge disorder in bottom-up zigzag graphene nanoribbons: implications for magn...
We unveil the nature of the structural disorder in bottom-up zigzag graphene nanoribbons along with its effect on the magnetism and electronic transport on the basis of scanning... -
Optimizing accuracy and efficacy in data-driven materials discovery for the s...
The production of hydrogen fuels, via water splitting, is of practical relevance for meeting global energy needs and mitigating the environmental consequences of... -
On-surface synthesis of π-conjugated ladder-type polymers comprising nonbenze...
In this record we provide data to support our recent findings related to the fabrication of π-conjugated ladder-type polymers comprising nonbenzenoid moieties. On-surface... -
Assessing the persistence of chalcogen bonds in solution with neural network ...
Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet,... -
Learning on-top: regressing the on-top pair density for real-space visualizat...
The on-top pair density [Π(r)] is a local quantum chemical property, which reflects the probability of two electrons of any spin to occupy the same position in space. Simplest... -
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... -
Surface and interface effects in oxygen deficient SrMnO3 thin films grown on ...
Complex oxide functionality, such as ferroelectricity, magnetism or superconductivity is often achieved in epitaxial thin-film geometries. Oxygen vacancies tend to be the... -
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... -
Controlling the quantum spin Hall edge states in two-dimensional transition m...
Two-dimensional transition metal dichalcogenides (TMDs) of Mo and W in their 1T′ crystalline phase host the quantum spin Hall (QSH) insulator phase. We address the electronic... -
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... -
Hubbard-corrected density functional perturbation theory with ultrasoft pseud...
We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+U ground state. The implementation includes... -
Bayesian probabilistic assignment of chemical shifts in organic solids
A pre-requisite for NMR studies of organic materials is assigning each experimental chemical shift to a set of geometrically equivalent nuclei. Obtaining the assignment... -
Band gaps of liquid water and hexagonal ice through advanced electronic-struc...
The fundamental band gaps of liquid water and hexagonal ice are calculated through advanced electronic-structure methods. We compare specifically the performance of... -
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...