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The distribution of EG conformers at some temperature was obtained by means of ab initio MD calculations starting from two major conformers(tG+g-,tTt) using HF/6-31G*.
However, there is then a gap in translating this information into the properties being targeted by the end user, e.g. TTT/CCT diagrams, mechanical properties, thermo-physical and ...
However, a considerable jump is then needed to convert this information into the properties being targeted by the end user, e.g. TTT/CCT diagrams, mechanical properties, thermo- ...
)D)D:)D: mn: mn: mn: : 34o 34o 34o 34o [[[p*!qrs g p*!qrs g p*!qrs g g....ttt uX0*0: uX0*0: uX0*0 ij R ij R ij 90D*1vf 2 90D*1vf 2 90D*1vf 2 2 '(/) *** '(/) *** '(/) *** '(/) *****CCC C### wxuv0*&. wxuv0*&. uv0*&.: uv0
... aa a t a t c aa aa g a c t cc n aa n cc ttt aa t aa a n g a g ttt a n c a c t aa g n tt g a 1115 1120 1125 1130 1135 1140 1145 1150 1155 1160 1165 1170 1175 1180 1185 1190 1195 1200 14050 14100 14150 ...
The distribution of EG conformers at some temperature was obtained by means of ab initio MD calculations starting from two major conformers(tG+g-,tTt) using HF/6-31G*.
*1 * g g g g....ttt t.... ccccollegeollegeollegeollege pppprospectusrospectusrospectusrospectus (20 (20 (20 (2010101010/201/201/201/2011111) ) ) ) (1) background g.t. college ...
)D)D:)D: mn: mn: mn: : 34o 34o 34o 34o [[[p*!qrs g p*!qrs g p*!qrs g g....ttt uX0*0: uX0*0: uX0*0 ij R ij R ij 90D*1vf 2 90D*1vf 2 90D*1vf 2 2 '(/) *** '(/) *** '(/) *** '(/) *****CCC C### wxuv0*&. wxuv0 ...
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