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Scientists at SCM are passionate about making computational chemistry work for you, to help your research and development. We feel strongly about developing user-friendly and powerful software, to make your research life easier. We always value feedback on how to further improve our software in terms of capabilities, speed and usability!

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Modeling phosphorescent lifetimes of OLED emitters

In organic light-emitting diodes (OLEDs), phosphorescent dyes increase the maximum theoretical efficiency from 25% to 100% with respect to fluorescent dyes. To model the spin-forbidden phosphorescence from the triplet state to the singlet ground state, T1 → S0, spin-orbit coupling must be included in TDDFT calculation (SOC-TDDFT). With ADF it is possible to calculate phophorescent lifetimes with SOC-TDDFT, as explained in this guided example for a famous OLED emitter, the 5d transition metal complex Ir(ppy)3.

Multiscale OLED modeling: Collaboration with SimBeyond

Simbeyond and SCM are proud to announce their collaboration on Multiscale simulation for Organic Light Emitting Diodes (OLEDs): from molecule to device. This project will be carried out with the support of the Dutch agency for enterprises, RVO (Rijksdienst voor Ondernemend Nederland), via the MIT R&D instrument.

Electron and hole mobilities in organic electronics: charge transfer integrals

Charge mobility is of crucial importance for efficiency in organic electronic devices such as field-effect transistors (OFETs), light-emitting diodes (OLEDs) and photovoltaic cells (OPVs). In the so-called hopping regime, charges move incoherently from site to site, with a rate determined by the charge transfer integrals, which are straightforwardly calculated with the unique fragment-based approach in ADF.

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