シュレーディンガー Official site

Identifying promising candidate substances! Useful for selecting compounds that meet the conditions for device optimization.

Regarding the hole mobility and charge mobility in amorphous and crystalline structures, calculations can be performed using two different methods based on Marcus theory: kinetic Monte Carlo method and a method based on electronic coupling. Additionally, TDDFT calculations that take spin-orbit coupling into account can be used to predict the light absorption and emission of molecules. *For more details, please refer to the PDF materials or feel free to contact us. [Contents of the materials] Calculations of properties related to organic electronics (HOMO, LUMO energy levels, electron and hole reorganization energy, triplet excited state energy) for NPB, mCP, Ir(ppy)3, and AlQ3 using the Jaguar program. Glass transition temperature (Tg) and coefficient of thermal expansion (CTE) of the organic hole transport material TPD through NPT molecular dynamics calculations using the Desmond program. Predictions of charge mobility for hole transport materials NPB, CzC, 2TnATA, TCTA, TPD, spiro-TPD, o-BPD, m-BPD, and p-BPD.