Highlights with ‘organic electronics’

Spin Orbit Coupling in Charge Transfer States

Researchers from the University of Amsterdam investigated the effects of twisting an electron donor-acceptor molecule. The conformational dependence of the matrix element for spin–orbit coupling (SOCME) and of the electronic coupling for charge separation are...

SCM at WATOC

Going to WATOC 2020 in Vancouver, 3-7 July 2022? Come grab a stroopwafel at booth 116, and discuss collaboration options, research applications, or computational chemistry in general with our CEO Stan van Gisbergen and software...

Fundamental Insights in Novel Graphene-Glassy Carbon Hybrid Materials with ReaxFF

Using graphene (Gr) and glassy carbon (GC) as building blocks, recently a hybrid material with superior electrical and electrochemical properties was introduced. 2D monolayer graphene is considered as the gold-standard for electrical conductivity with its...

The BCL Method for Dye-Sensitized Solar Cell: Basis and Applications

The BCL method is a theoretical framework to understand and predict dyes and their efficiency in solar cells. The method is comprehensively presented in a recent paper. It is based on a system of equations...

AMS2022 Released: Easier Parametrization ReaxFF & DFTB, reaction mapping, OLED tools

The SCM team proudly announce our new AMS2022 release, with many new features and improvements. The new ParAMS parametrization toolkit, including graphical interface, will make it easier for you to develop new or improve existing...

Accurate ionization potentials and electron affinities with qsGW (video tip of the week)

In this seventh video tip of the week, Ole showcases how to use the new qsGW code in ADF to accurately predict ionization energies without the need to search for a suitable functional. The video...

Fast and accurate ionization potentials and electron affinities with qsGW

In various areas of chemistry and material science, ranging from the design of photovoltaic devices to the understanding of photodamaged DNA, the precise calculation of electron attachment and removal energies using the GW method is...

Strategic partnership Kebotix and SCM to accelerate materials innovation

To boost our materials discovery solutions, we join forces with Kebotix, experts in secure, scalable, AI-accelerated workflows (press release). SCM and Kebotix are developing an integrated software platform to enable researchers to develop new and...

Low-order scaling and accurate GW calculations with ADF

The GW method has become an increasingly popular method to calculate charged excitations in molecules. However, achieving consensus between different GW codes is challenging since GW calculations are very sensitive with respect to many technical...

Photoinduced Electron Injection in a Fully Solvated Dye-Sensitized TiO2 Photoanode

Dye-Sensitized Solar Cells (DSSCs) and Dye-Sensitized Photoelectrochemical Cells (DSPECs) have attracted much interest in recent years for solar energy conversion. To fulfil the potential of these devices, their chemical stability and efficiency should be understood...