-
Locating guest molecules inside metal-organic framework pores with a multisca...
Molecular docking has traditionally mostly been employed in the field of protein-ligand binding. In the publication associated with this data, we extend this method, in... -
Two-dimensional materials from high-throughput computational exfoliation of ...
Two-dimensional (2D) materials have emerged as promising candidates for next-generation electronic and optoelectronic applications. Yet, only a few dozens of 2D materials have... -
Relative abundance of Z2 topological order in exfoliable two-dimensional insu...
Quantum spin Hall insulators (QSHIs) make up a class of two-dimensional materials with a finite electronic band gap in the bulk and gapless helical edge states. Some of the... -
The role of metal adatoms in a surface-assisted cyclodehydrogenation reaction...
Dehydrogenation reactions are key steps in many metal-catalyzed chemical processes and in the on-surface synthesis of atomically precise nanomaterials. The principal role of the... -
Common workflows for computing material properties using different quantum en...
The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady... -
Two-dimensional materials from high-throughput computational exfoliation of ...
Two-dimensional (2D) materials have emerged as promising candidates for next-generation electronic and optoelectronic applications. Yet, only a few dozens of 2D materials have... -
Termini effects on the optical properties of graphene nanoribbons
First principles the optical response of finite-length armchair-edged graphene nanoribbons (AGNRs) within the framework of many-body perturbation theory. As a result of the... -
Computational synthesis of substrates by crystal cleavage
In order to identify novel substrate materials, we developed a high-throughput bond breaking algorithm. This algorithm takes a three-dimensional crystal as input, systematically... -
Electron-phonon calculations using a wannier-based supercell approach: applic...
We present a first-principles method to calculate electron-phonon coupling elements in atomic systems, and showcase its application to the evaluation of the phonon-limited... -
A Standard Solid State Pseudopotentials (SSSP) library optimized for precisio...
Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,... -
Bloch's theorem in orbital-density-dependent functionals: Band structures fro...
Koopmans-compliant functionals provide an orbital-density-dependent framework for an accurate evaluation of spectral properties; they are obtained by imposing a generalized... -
High-throughput calculations of catalytic properties of bimetallic alloy surf...
We present a large dataset of adsorption of H, C, N, O and S onto more than 2,000 metallic and bimetallic alloy surfaces, consisting of approximately 90,000 DFT calculations... -
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... -
Characterization of chemisorbed species and active adsorption sites in Mg-Al ...
Mg-Al mixed metal oxides (MMOs), derived from the decomposition of layered double hydroxides (LDHs), have been purposed as a material for CO2 capture of industrial plant... -
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... -
Band gap of atomically precise graphene nanoribbons as a function of ribbon l...
The record contains the theoretical data supporting a recent publication where we discuss the band gap of finite armchair graphene nanoribbons with a width of seven rows of... -
Engineering host-guest interactions in organic framework materials for drug d...
Metal-organic frameworks (MOF) and covalent organic frameworks (COFs) are promising nanocarriers for targeted drug delivery. For their uptake and release, non-covalent... -
Bloch's theorem in orbital-density-dependent functionals: band structures fro...
Koopmans-compliant functionals provide a novel orbital-density-dependent framework for an accurate evaluation of spectral properties; they are obtained by imposing a generalized...