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...

Advanced ReaxFF training workshops

We will be holding advanced AMS2018 hands-on workshops in China & Japan, in collaboration with our resellers and local universities. In China we will have two 2-day workshops in Beijing (22+23 October) and Dalian (24+25...

Crosslinked Epoxy Polymers with ReaxFF Bond Boost – Advanced Tutorial

Check out our latest advanced tutorial on creating crosslinked polymers with the ReaxFF bond boost method. By judicially adding a bias potential when the epoxy resin and amine hardener are in a geometry prone to...

Amsterdam Modeling Suite 2018 Released

Our developers and collaborators have worked hard on our new major release: Amsterdam Modeling Suite 2018 (AMS2018). In this major release we are proud to offer a new driver AMS to perform complex potential energy surface...

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...

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...

Job openings: 4 PhD fellowships – Theoretical Chemistry – method/software development

PhD fellowships – summary SCM, a scientific software company located in Amsterdam, developing software packages in the area of theoretical quantum chemistry and materials science, is coordinating the EC-funded European Industrial Doctorate network AutoCheMo, a...

Luuk Visscher elected member of the IAQMS

Congratulations to Luuk Visscher for being elected as a member to the prestigious International Academy of Quantum Molecular Science – well deserved! He joins a select academy of well-known theoretical chemists, including both our founding fathers and...