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.

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...

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...

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...

Tuning_RSH_with_Solvent

Solvation-Mediated Tuning of the Range-Separated Hybrid Functional

Since its first appearance in 2010, the optimal tuning of the range-separated hybrid functional has reshaped the landscape of computational chemistry, by placing routine DFT calculations on par with those of the prohibitively expensive many-body...

COSMO-RS: Prediction of cellulose solubilities in ionic liquids

In a recent publication Yunhan Chu et al. have presented an automated computational framework for the prediction of cellulose solubilities in ionic liquids based on COSMO-RS. The logarithmic activity coefficients and excess enthalpies were calculated...

Facile Arylic C–X Bond Activation Explained

In their recent publication in Scientific Reports, Vermeeren, Sun, and Bickelhaupt for the first time reveal the physical origin of why metal-mediated activation of arylic C–X bonds is more facile than that of the corresponding...