We implemented a version of the decoherence-corrected fewest switches surface hopping based on linear-response time-dependent density functional tight binding (TD-DFTB), enhanced by transition density analysis. The method has been tested for the gas-phase relaxation dynamics of two cycloparaphenylene ...
请问有没有大神了解如何用dftb程序进行lc-tddftb计算 发自小木虫Android客户端
槿。槿的抖音主页、视频、合集以及作品的粉丝量、点赞量。来抖音,记录美好生活!
DFTBthieno[2,3-b] indoleTD-DFTOptoelectronic propertiesTiO2 modelIn this study, the electrochemical, photovoltaic and absorption properties of the new designed organic sensitizers dyes: Dye-1, Dye-2, Dye-3 and Dye-4 based on Dye-R, of D-π-A architecture, before and after binding to the ...
Bryan M. WongM. Belen OviedoNiranjan V. IlaweEnergy & Fuels Preprints Presented at the 251st ACS National Meeting & Exhibition 2016: Division of Energy & Fuels, American Chemical Society : San Diego, California, USA, 13-17 March 2016
Exciton localization in excited-state dynamics of a tetracene trimer: A surface hopping LC-TDDFTB studydoi:10.1039/c8cp05240aTitov EvgeniiHumeniuk AlexanderMitri? RolandPhysical Chemistry Chemical Physics