Highlights with ‘Reactivity’

Accelerated ReaxFF simulations of biodegradation of polymers

Biodegradable polymers with elastic properties have gained tremendous attention in the field of tissue engineering. Polyesters are prevalent biomaterials used for fabricating scaffolds for bone tissues. Recently, the reactivity of hexanediol-co-citric acid was studied using...

Photochemical water oxidation by uranyl nitrate

Uranyl coordination chemistry enables a wide range of chemical transformations which have been recently reviewed by Arnold et al. [Chem. Rev. 2019, 10595]. Especially the photochemical properties of uranyl complexes are promising.Among all the photo-assisted...

Solid electrolyte interface formation in lithium-ion batteries with ReaxFF

Lithium-ion batteries (LIBs) are widely used in most portable chargeable electronics, such as laptops and cell phones, but also in electric vehicles. An essential part of LIBs is the solid electrolyte interface (SEI) which is...

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...

Unraveling structure and reactivity of Pt complexes: NMR & EPR

A recent combined experimental and theoretical study by the Kaupp group scrutinizes transition metal phosphanide chemistry which helps to understand catalytic processes involved in C-P bond formation and breaking. The reaction of a Pt-PPh3 with...

Rationalize your Chemical Reactions

A recent Nature protocol paper describes a, step-by-step, easy to follow protocol to assist scientists with rationalizing factors controlling molecular reactivity [1]. Our close collaborators from the theoretical chemistry department at the VU describe how...

Nestor Aguirre joins SCM

The SCM team gladly welcomes Dr. Nestor Aguirre, who joined us in Amsterdam at the end of 2019. After finishing his B.Sc. and M.Sc. in theoretical chemistry at the National University of Colombia, Nestor got...

MoS2 hydrodesulfurization catalyst

A recent Nature Communication paper characterizes a model MoS2 hydrodesulfurization catalyst compound under operating conditions -high temperature and high pressure- for a model organosulfur compound by combining STM with DFT calculations. The combined experimental and...

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...

ReaxPro: developing Multi-scale reactive simulation software

The ambitious goal of the ReaxPro EU project is to integrate atomistic, mesocale and macroscale methods to generate a user-friendly and integrated simulation tool for reactive materials and processes. SCM is proud to lead this...