Highlights with ‘Reactivity’

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...

Automatic generation of Chemical Models: EU Project AutoCheMo kick-off meeting

The kick-off meeting for the EU Project AutoCheMo on February 6th, 2019 at the VU Amsterdam was a great success. Our new PhD students discussed their project plans and the SCM developers explained them how...

Matti Hellström joins SCM to improve ReaxFF with machine learning

The SCM staff is very happy to welcome Matti as a Marie Curie fellow to combine the accuracy of machine learning with the flexibility and transferability of ReaxFF in the EU funded Machine Learning applied...

New Advanced Tutorial: Collective Variable Driven Hyperdynamics – Accelerate MD into seconds timescale.

Collective Variable Driven Hyperdynamics as developed by Kristof Bal and Erik Neyts is a novel simulation method capable of accelerating molecuar dynamics simulations well into the microseconds to seconds regime. Check out our new Advanced...