Publications & Research Highlights

Improved deep-blue thermally activated delayed fluorescence emitter: TMCz-BO

Traditionally, OLEDs only achieved an internal quantum efficiency of 25% since only singlet excited states can be used to emit fluorescence. The other 75% is excited to a triplet state and recently heavy metals have...

catalysis

Palladium makes PVC industry greener

Poly vinyl chloride (PVC) is one of the most widely used polymers with low cost and outstanding performance, which is synthesized through free radical polymerization reaction of vinyl chloride monomer (VCM). Currently, activated carbon (AC)...

VCD analysis

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...