Natural anthocyanin pigments/dyes and phenolic copigments/co-dyes form noncovalent
complexes, which stabilize and modulate (in particular blue, violet, and red) colors in …

Jaguar is an ab initio quantum chemical program that specializes in fast electronic structure
predictions for molecular systems of medium and large size. Jaguar focuses on …

Maximum atom efficiency as well as distinct chemoselectivity is expected for electrocatalysis
on atomically dispersed (or single site) metal centres, but its realization remains challenging …

Graphene is a single-atomic-layer material with excellent mechanical properties and has the
potential to enhance the strength of composites. Its two-dimensional geometry, high intrinsic …

A framework en-Mg2 (dobpdc)(1-en; en= ethylenediamine) functionalized with the primary
amine en was prepared via postmodification. From synchrotron PXRD data, it is revealed …

Nitrate (NO3–) is one of the most harmful contaminants in the groundwater, and it causes
various health problems. Bimetallic catalysts, usually palladium (Pd) coupled with secondary …

Ab initio molecular dynamics (AIMD) simulations are used to calculate select thermophysical
and thermodynamic properties of NaCl, UCl 3 and NaCl-UCl 3 molten salts. Following …

Dcdftbmd is a Fortran 90/95 program that enables efficient quantum mechanical molecular
dynamics (MD) simulations using divide‐and‐conquer density functional tight‐binding (DC …

Understanding the phase separation mechanism of solid-state binary compounds induced
by laser–material interaction is a challenge because of the complexity of the compound …

Carbon monoxide is widely known to poison Pt during heterogeneous catalysis owing to its
strong donor–acceptor binding ability. Herein, we report a counterintuitive phenomenon of …