Excited-state intermolecular proton transfer reactions of 7-azaindole(MeOH)n (n = 1-3) clusters in the gas phase: On-the-fly dynamics simulation
Ultrafast excited-state intermolecular proton transfer (PT) reactions in 7-azaindole(methanol)n (n = 1-3) [7AI(MeOH)n=1-3] complexes were performed using dynamics simulations. These complexes were first optimized at the RI-ADC(2)/SVP-SV(P) level in the gas phase. The ground-state structures with the...
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| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
2014
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| Online Access: | http://www.scopus.com/inward/record.url?eid=2-s2.0-83455201781&partnerID=40&md5=856b4fb0171380573313402a8906a7e4 http://cmuir.cmu.ac.th/handle/6653943832/7257 |
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| Institution: | Chiang Mai University |
| Language: | English |