Publications & Research Highlights

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.

Screening polymers for batteries

Screening industrial polymers for lithium–ion batteries electrode materials

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...

NMR elst pot. anolyte redox flow

Biomimetic anolyte for aqueous redox flow batteries

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...

Delivering antibiotics with nanoparticles ReaxFF

ReaxFF strikes back: the return of the gold nanoparticles

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...

Electrostatic potential of a superelectrophile

Rational design of an argon-binding superelectrophilic anion

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...

Tin II complexes

EDA-NOCV Bonding Analysis of Tin(II) Carbene Complexes

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...

pEDA-NOCV deformation density

Analyzing bonding interactions of molecules on surfaces: Paper & Tutorial

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...

PETPA pNA

Plasmon Enhanced Two Photon Absorption: Paper & Tutorial

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...

crystal orbitals in lead perovskites

Understanding Band Structures – “Mirrors of Bonding” in Perovskite Crystals

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...

BN formation during CVD

Boron Nitride Nucleation through Chemical Vapor Depostion

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...

bonding analysis of M(CO)8 complexes with EDA

Main Group Elements as Transition Metals: Alkaline Earth Octacarbonyls with 18-electrons

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...