The nature of the liquid–solid interface determines the characteristics of a variety of physical phenomena, including catalysis, electrochemistry, lubrication, and crystal...

In this record we provide data to support our recent work on the synthesis of oligo(indenoindene). Fully conjugated ladder polymers (CLP) possess unique optical and electronic...

We combine the linearized Boltzmann Transport Equation (LBTE) and quantum transport by means of the Non-equilibrium Green's Functions (NEGF) to simulate monolayer MoS2 and WS2...

One of the main applications of atomistic computer simulations is the calculation of ligand binding free energies. The accuracy of these calculations depends on the force field...

We investigate optical absorption spectra obtained through time-dependent density functional theory (TD-DFT) based on nonempirical hybrid functionals that are designed to...

We present a joint theoretical and experimental study of the oxygen K-edge spectra for LaFeO₃ and homovalent Ni-substituted LaFeO₃ (LaFe₀.₇₅Ni₀.₂₅O₃), using first-principles...

Coronoids, polycyclic aromatic hydrocarbons with geometrically defined cavities, are promising model structures of porous graphene. This record contains data to support our...

Weyl semimetals in three-dimensional crystals provide the paradigm example of topologically protected band nodes. It is usually taken for granted that a pair of colliding Weyl...

On‐surface synthesis offers a versatile approach to prepare novel carbon‐based nanostructures that cannot be obtained by conventional solution chemistry. Graphene nanoribbons...

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)...

The ever-growing availability of computing power and sustained development of advanced computational methods have contributed much to recent scientific progress. These...

We present a database of energy and NMR chemical shifts DFT calculations of 4150 crystal organic solids. The structures contain only H/C/N/O/S atoms and were subject to...

In this work, surface reconstructions on the (100) surface of CaF2 are comprehensively investigated. The configurations were explored by employing the Minima Hopping Method...

A good hydrogen storage material should adsorb hydrogen in high concentrations and with optimal binding energies. Exohedrally metal decorated carbon fullerene structures were...

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...

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...

The record contains data that support the work where we report the optical imaging and absorption spectroscopy on atomically precise armchair graphene nanoribbons (GNRs) on...

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...

In this record we provide data supporitng our recent results discussed in the characterization of the fabrication process of graphene nanoribbons. The prototypical surface...

In this record we provide data supporting our recent results discussed in the fabrication of non-benzenoid nanographenes. Nanographenes (NGs) have gained increasing attention...