Highlights with ‘catalysis’

Discuss computational chemical engineering at WCCE10

Ole and Nick will represent SCM at the 10th World Congress of Chemical Engineering, held in Barcelona from 1-5 October. At the SCM booth at the Expoquimia (2-6 October) they will happily demo ReaxFF for studying...

Developers Tomáš Trnka (ReaxFF) and Nick Austin (COSMO-RS) join SCM

The SCM team is very pleased to welcome Dr. Tomáš Trnka and Dr. Nick Austin per 1 September 2017, as Horizon 2020 SME innovation associates. Tomáš is finalizing his PhD in biomolecular chemistry with Prof....

A general Pd-catalyzed pathway to β-lactams

In a recent Science paper the Gaunt group reports facile access to β-lactams via palladium-catalyzed coupling of aliphatic amines and carbon monoxide. The scope of the reaction is remarkably broad; over 40 substrates are illustrated, bearing a...

Promoters in Fischer-Tropsch catalysis

The Fischer-Tropsch reaction aims at synthesizing lower olefins (C2-C4 alkenes) from synthesis gas (CO + H2). In this reaction, typically large amounts of methane are formed as an unwanted side product. In a combined experimental and theoretical study, computational...

Periodic energy decomposition analysis

A periodic extension of the energy decomposition analysis (pEDA) has been implemented in BAND. The natural orbitals for chemical valence (NOCV) is also available – at the gamma-point only. With pEDA researchers can analyze in...

Surface activation of MAO

In a recent study, the interaction of various methylaluminoxane (MAO) models on the (110) MgCl2 surface were studied with dispersion corrected DFT (revPBE-D3) in ADF. MAO activates the metallocene catalyst, but the structure(s) of MAO are...

Counterion effect in NHC-gold(I)-catalyzed alkoxylation

Homogeneous gold catalysis has reached an extraordinary level of popularity within organic synthesis as a fundamental tool in the nucleophilic reactions of isolated π-systems, C-H  activation,  cross-couplings, photocatalysis and enantioselective transformations. Together with the ligand...

Highly accelerated strain-promoted azide-alkyne cycloadditions

In a joint experimental-theoretical effort reported in Nature Communications, highly accelerated azide-cycoalkyne have been achieved and analyzed with DFT. The ‘click’ type reaction has also been demonstrated in a one-pot three-component protein labeling reaction and...

Relativistic and dispersion effects on O2 activation by metallic nanoparticles

In a recent study from KAUST, the effects of relativity and dispersion interactions were quantified for O2 adsorption and dissociation on Cu38, Ag38 and Au38 nanoparticles (NPs).The results indicate that the barrier for O2 dissociation almost...

Zeolite-catalyzed hydrolysis: DFT/DFTB calculations

The catalytic hydrolysis of propylene oxide in ZSM-5 was investigated using multi-layered ADF/DFTB calculations with QUILD. Using dispersion-corrected DFT (BP86-D3) at the high level and third-order DFTB (DFTB3) at the low level,  both monopropylene glycol and dipropylene...