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Nonempirical hybrid functionals for band gaps of inorganic metal-halide perov...
Nonempirical hybrid functionals are investigated for band-gap predictions of inorganic metal-halide perovskites belonging to the class CsBX3 , with B = Ge, Sn, Pb and X = Cl,... -
Optical imaging and spectroscopy of atomically precise armchair graphene nano...
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... -
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... -
Asymmetric elimination reaction on chiral metal surfaces
The production of enantiopure materials and molecules is of uttermost relevance in research and industry in numerous contexts, ranging from non-linear optics to asymmetric... -
Steering on-surface reactions through molecular steric hindrance and molecule...
On-surface synthesis is a rapidly developing field involving chemical reactions on well-defined solid surfaces to access the synthesis of low-dimensional organic nanostructures... -
Benchmarking machine-readable vectors of chemical reactions on computed activ...
In recent years, there has been a surge of interest in predicting computed activation barriers, to enable the acceleration of the automated exploration of reaction networks.... -
On‐surface synthesis and characterization of triply fused porphyrin–graphene ...
On‐surface synthesis offers a versatile approach to prepare novel carbon‐based nanostructures that cannot be obtained by conventional solution chemistry. Graphene nanoribbons... -
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... -
Learning the exciton properties of azo-dyes
The ab initio determination of the character and properties of electronic excited states (ES) is the cornerstone of modern theoretical photochemistry. Yet, traditional ES... -
High energy barriers for edge dislocation motion in body-centered cubic high ...
Recent theory proposes that edge dislocations in random body-centered cubic (BCC) high entropy alloys have high barriers for motion, conveying high strengths up to high... -
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... -
A data-science approach to predict the heat capacity of nanoporous materials
The heat capacity of a material is a fundamental property that is of significant practical importance. For example, in a carbon capture process, the heat required to regenerate... -
Correlation between electronic and structural orders in 1T-TiSe2
The correlation between electronic and crystal structures of 1T -TiSe2 in the charge-density wave (CDW) state is studied by x-ray diffraction in order to clarify basic... -
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... -
Ambipolar charge transfer of larger fullerenes enabled by the modulated surfa...
A detailed understanding of how molecules interact with two-dimensional materials, particularly concerning energy level alignment and charge transfer processes, is essential to... -
Dictionary of 140k GDB and ZINC derived AMONs
We present all AMONs for GDB and Zinc data-bases using no more than 7 non-hydrogen atoms (AGZ7)---a calculated organic chemistry building-block dictionary based on the AMON... -
Intrinsic fracture behavior of Mg–Y alloys
Pure magnesium (Mg) is an attractive metal for structural applications due to its low density, but also has low ductility and low fracture toughness. Dilute alloying of Mg with... -
Analytical models of short-range order in FCC and BCC alloys
A statistical-mechanics analysis is used to create analytic estimates for the short-range order (SRO) parameters in FCC and BCC solid solution alloys as a function of... -
Conversion of La₂Ti₂O₇ to LaTiO₂N via ammonolysis: An ab-initio investigation
Perovskite oxynitrides are, due to their reduced band gap compared to oxides, promising materials for photocatalytic applications. They are most commonly synthesized from {110}... -
Even–odd conductance effect in graphene nanoribbons induced by edge functiona...
We theoretically investigate the electron transport in armchair and zigzag graphene nanoribbons (GNRs) chemically functionalized with p-polyphenyl and polyacene groups of...
