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Title of Journal: Sci China Chem

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Abbravation: Science China Chemistry

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Springer Berlin Heidelberg

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DOI

10.1007/s13530-015-0254-9

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1869-1870

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Theoretical study of lowlying excited states of m

Authors: WenJian Liu Jing Ma
Publish Date: 2013/06/19
Volume: 56, Issue: 9, Pages: 1263-1266
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Abstract

The project aims to develop an integrated linearscaling timedependent density functional theory TDDFT for studying lowlying excited states of luminescent molecular materials especially those fluorescence and phosphorescence coemitting systems The central idea will be “from fragments to molecule” FF2M That is the fragmental information will be employed to synthesize the molecular wave function such that the locality transferability of the fragments functional groups is directly built into the algorithms Both relativistic and spinadapted openshell TDDFT will be considered Use of the renormalized exciton method will also be made to further enhance the efficiency and accuracy of TDDFT Solvent effects are to be targeted with the fragmentbased solvent model It is expected that the integrated TDDFT and program will be of great value in rational design of luminescent molecular materials

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