DELFI: a computer oracle for recommending density functionals for excited states calculations.

Density functional theory (DFT) is the workhorse of computational quantum chemistry. One of its main limitations is that choosing the right functional is a non-trivial task left for human experts. The choice is particularly hard for excited state calculations when using its time-dependent formulation (TD-DFT).

Colloidal Quantum Dot Bulk Heterojunction Solids with Near-Unity Charge Extraction Efficiency.

Colloidal quantum dots (CQDs) are of interest for optoelectronic applications owing to their tunable properties and ease of processing. Large-diameter CQDs offer optical response in the infrared (IR), beyond the bandgap of c-Si and perovskites. The absorption coefficient of IR CQDs (≈10 cm) entails the need for micrometer-thick films to maximize the absorption of IR light.

Towards Solar Methanol: Past, Present, and Future.

This work aims to provide an overview of producing value-added products affordably and sustainably from greenhouse gases (GHGs). Methanol (MeOH) is one such product, and is one of the most widely used chemicals, employed as a feedstock for ≈30% of industrial chemicals. The starting materials are analogous to those feeding natural processes: water, CO, and light.

The effect of SiO additives on solid hydroxide ion-conducting polymer electrolytes: a Raman microscopy study.

The effect of SiO additives on the conductivity and longevity of an alkaline tetraethylammonium hydroxide (TEAOH)-poly(acrylamide) (PAM) polymer electrolyte was investigated. Electrochemical impedance spectroscopy (EIS) and Raman microscopy studies were performed for TEAOH-PAM with micro-sized (mSiO) or nano-sized (nSiO) additives under highly hydrated and under ambient conditions. At a high relative humidity (RH) of 75%, nSiO significantly increased the ionic conductivity of OH, achieving 25 mS cm, while mSiO had little influence (10 mS cm).

Mesostructure of Ordered Corneal Nano-nipple Arrays: The Role of 5-7 Coordination Defects.

Corneal nano-nipple structures consisting of hexagonally arranged protrusions with diameters around 200 nm have long been known for their antireflection capability and have served as biological blueprint for solar cell, optical lens and other surface designs. However, little is known about the global arrangement of these nipples on the ommatidial surface and their growth during the eye development. This study provides new insights based on the analysis of nano-nipple arrangements on the mesoscale across entire ommatidia, which has never been done before.

Remarkable crystal and defect structures in butterfly eye nano-nipple arrays.

The corneal nipple structures on the eyes of two nymphalid butterfly species (Nymphalis antiopa and Polygonia interrogationis) are analyzed in terms of nipple arrangements and associated defects. The nipple arrays in both species have close-packed hexagonal lattices with lattice parameters of about 200 nm. The most abundant defects observed are 5-7 coordination defects that generate dislocations, dislocation-type low angle and structural unit-like high angle grain boundaries, as well as closed-loop defects.