The single channel DFT-KS approach with Transition Potential (TP) scheme1 (DFT-TP) is able to describe the K-shell NEXAFS spectra of light atoms by including most of the relaxation effects upon the core−hole formation. It provides a single set...
Attending the ACS meeting virtually this year? We have a virtual booth where we’re happy to discuss any of your computational chemistry & materials modeling challenges. Interested in OLED modeling? Check out the broadcast session...
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...
Fedor will be presenting at the Emerging Technologies 2020 conference in Shanghai. If you’re there, check out his talk in the OLEDs Summit track on January 15th. Learn how using simulations can accelerate new material...
Going to the Physics@Veldhoven meeting? Don’t miss the SCM table at the “sponsorplein” (Meijerij Foyer) or make a speed date appointment (Limburg Foyer) for Wednesday 22nd! Stan and Mirko would love to discuss how the Amsterdam...
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...
The state-of-the-art DFT is, as it turns out, too accurate for gas-phase calculations to be relevant to materials research. Dielectric effects can be readily accounted for within the optimally tuned range-separated hybrid (OT-RSH) functional framework...
Learn how to use ADF to optimize molecules for Thermally Activated Delayed Fluorescence (TADF) for optimal conversion efficiency in OLED materials with our new advanced tutorial. TADF optimization tutorial
Optimizing TADF emission Long-range corrected density functional theory can ameliorate some of the known problems of DFT dealing with charge transfer states (e.g. push-pull systems). These systems are of great interest for organic electronics, and...
The Os(fipz)(tfa)(CO)3 (tfa = trifluoroacetate, fipz=3-trifluoromethyl-5-(1-isoquinolinyl)-1,2-pyrazole) complex shows excitation-dependent emission quantum yield. The higher-energy excitation (< 340 nm) contributes more to phosphorescence than fluorescence, implying stronger intersystem crossing (ISC) for highly excited singlet states. Theoretical...