The ADF modeling suite played an important role in this sample of highlights from the recent chemistry and physics literature. Information and illustrations were checked with or obtained from the authors.
Organic polymers are promising electrode materials for lithium ion batteries due to their low solubility, low self-discharge rates, high mechanical strength, great flexibility, superior thermal stability, and versatility. A recent study virtually screens industrial polymers...
In two Nature Energy papers, ADF was used to help understand the experiments in an effort to make better Li-ion (non-flammable electrolytes, see paper) and redox flow batteries. The redox flow battery paper focused on...
Their delivery power awakens In a recent combined experimental and computational study, it was shown that ReaxFF can realistically describe functonalized gold nanoparticles to understand and predict antibiotic release. This proves great promise for simulations...
Binding of argon (Ar) at room temperature is assumed to be the privilege of the most electrophilic cations, e.g. [B5O7]+. An international group of researchers from the United States, Germany and South Africa has challenged...
In a recent experimental and computational study a group of researchers from the University of Saarbrücken, Germany, investigated the structure and chemical bonding of tin(II) halide and hal-sandwich complexes with cyclic (alkyl)(amino)carbenes (cAACs). Compared to...
A recent review paper on periodic energy decomposition analysis (pEDA) by Lisa Pecher & Ralf Tonner was widely covered in the media (HLRS, CMFE, EurekAlert). The pEDA calculations enable deep insight in molecule-surface interactions, which...
The DIM/QM method for modeling plasmon-enhanced photochemical properties has recently been extended to several non-linear optical properties with damped cubic response theory. A recent paper by Zhongwei Hu and Lasse Jensen discusses the methods to...
Band structures are a widely used tool in solid state physics and materials science to analyze the electronic structure of crystalline materials. However, the band structure of materials relevant for actual applications are often rather...
Researchers from the University of Newcastle, Australia have used non-equilibrium ReaxFF molecular dynamics simulations to provide the first glimpse showing how boron nitride (BN) nanostructures form during boron oxide chemical vapor deposition (BOCVD) at the...
Generally, main group elements prefer obeying the 8-electron rule; while the transition metal elements tend to follow the 18-electron rule. Recently, scientists reported the isolation and spectroscopic identification of the eight-coordinated alkaline earth carbonyl complexes...