Publications & Research Highlights

The Amsterdadm Modeling Suite played an important role in this sample of highlights from the recent chemistry and physics literature. Information and illustrations were checked with or obtained from the authors.

Improved absolute configuration determination of complex molecules with VCD

All biological systems are three-dimensional and determining the exact configuration of the system is important for pharmaceutical applications and drug design. However, determining 3D-structures is complicated and difficult. Vibrational circular dichroism is a method using...

double hybrids benchmark

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...

Plasmons Au & Ag nanoparticles

Fast & efficient plasmonic excitations in metallic nanoparticles

The great potential of employing tight-binding approximations after a regular DFT ground state calculation has been demonstrated in a recent paper. With the TD-DFT+TB approach (see thesis by Robert RĂ¼ger), plasmon resonances in large silver, gold,...

Accurate Optical Spectra semi-conductors

Accurate optical spectra of semi-conductors and insulators

Our BAND developers in Toulouse published a simple yet accurate method to obtain accurate optical spectra for semi-conductors and insulators. In a recent Phys. Rev. B paper they combine time-dependent DFT with the dynamical Polarization...

excellent agreement NMR calculations with experiment Pt-H-Pt complex

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...

Rational design Pd catalyst

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...

Microstructure of doped lead halide perovskites from solid-state NMR

Multi-component lead halide perovskites have recently emerged as new promising materials for solar cells and light emitting devices. Essential to their remarkable performance is the notion of doping with inorganic and organic cations such as...

Highest occupied crystal orbital MoTe2

Enhanced electrocatalytic water splitting on MoTe2

A new method of extracting hydrogen from water more efficiently could help underpin the capture of renewable energy in the form of sustainable fuel. Transition metal dichalcogenides are promising electrocatalytic materials for the hydrogen evolution...

Molecular Electronics with graphene electrodes

A mechanically and electronically robust graphene-based molecular junction

A molecular device, which is both mechanically and electronically stable under operating conditions at room temperature has recently been developed. In the report in Nature Nanotechnology, researchers from Switzerland, the Netherlands, the UK, and Israel...

MoS2 desulfurization catalyst LDOS

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...