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108th General Meeting of Korean Chemical Society Computational Studies on Molecular Functions and Properties

Submission Date :
8 / 22 / 2011 , 09 : 53 : 52
Abstract Number :
Presenting Type:
Award Lecture in Division
Presenting Area :
물리화학 - New Horizons in Quantum Chemistry
Authors :
성균관대학교 화학과, Korea
Assigned Code :
PHYS1-1 Assigend Code Guideline
Presenting Time :
목 13시 : 50분
With an advancement of computer industry and development of scientific methodology, now it is possible to treat large molecules or molecular aggregates (~ up to 2000 atoms) quantum mechanically. Thus, many interesting phenomena that could not be fully understood just by experimental evidences could be understood at the molecular level by state of the art computational approaches. Here, I will discuss our recent studies on fluorescent sensing mechanism, proton/electron transfer to mimic photosystems, organic semiconductors, spin properties of nanoribbons, and organic magnetic materials.