Highlights with ‘inorganic chemistry’

Work functions at interfaces with BAND (video tip of the week, new tutorial)

In this video tip of the week, Ole demonstrates how easily the work function can be calculated with our periodic DFT code BAND due to the support of true 2D-periodicity. A step-by-step version of the...

New tutorial: Chemical Vapor Deposition / Atomic Layer Deposition with ReaxFF

Gain inside into the modeling concepts behind a fully atomistic simulation of chemical vapor deposition. A new step-by-step ReaxFF tutorial shows how acceleration methods combine with the molecule gun/sink to simulate chemical vapor / atomic...

Systems Inorganics: Finding a Needle in a Haystack

In computational mass spectrometry, one often tackles the problem of correlating a mass spectrometry signal to a viable and chemically sound structure. Although such problems are commonly solved in organic chemistry, sometimes even with simple...

Insights into the instabilities of halide perovskite with ReaxFF

Halide perovskites have attracted enormous attention over the recent years. The combination of their high conversion efficiencies, low production costs, and ease of fabrication make them ideal candidates for use in solar cell technology. Despite...

Is Metallophilicity Really Attractive?

Metallophilicity (M-M’ closed-shell interaction) was discovered in the early 1970s, when close metal-metal contacts were observed extensively in d10-d10 (AuI-AuI, AgI-AgI, CuI-CuI, Pd0-Pd0, Pt0-Pt0) and d8-d8 (RhI-RhI, IrI-IrI, PtII-PtII, PdII-PdII) transition metal complexes. Metallophilicity is...

Tips & tricks: faster PES and TS searches

Join the next in our series of demonstrations, tips & tricks bySCM experts to learn how to use ADF and the AMS driver more efficiently. Friday 2 October our architect Robert discusses the integration of our...

Palladium makes PVC industry greener

Poly vinyl chloride (PVC) is one of the most widely used polymers with low cost and outstanding performance, which is synthesized through free radical polymerization reaction of vinyl chloride monomer (VCM). Currently, activated carbon (AC)...

Double hybrids: recommendations for accurate thermochemistry & kinetics

Double hybrids especially excel in thermochemistry, kinetics, transition metal chemistry, and the description of strained organic systems. They often provide improvements over the best performing, dispersion-corrected hybrid functionals. With the recent efficient MP2 implementation in...

Activating Bonds: Rational Design of Iron-Based Catalysts for Cross-Coupling

The automation of workflows in computational chemistry becomes increasingly more important. The tool PyFrag 2019 of the Amsterdam Modeling Suite is an example for this.[1,2] PyFrag automates the individual computational steps needed to perform an in-depth...

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...