Effects of the second hydration shell on excited-state multiple proton transfer: Dynamics simulations of 7-azaindole: (h2o)1-5 clusters in the gas phase

Theoretical Chemistry Accounts

Volumn 133, Issue 5, 2014, Pages 1-11

  Kungwan, Nawee ^a   Kerdpol, Khanittha ^a   Daengngern, Rathawat ^a   Hannongbua, Supa ^b   Barbatti, Mario ^c  

^a CHIANG MAI UNIVERSITY   (Thailand)

^b KASETSART UNIVERSITY   (Thailand)

^c MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

Author keywords

ADC(2); Excited state tautomerization; Excitedstate proton transfer; Hydrogen bond rearrangement 7 azaindole; On the fly dynamics simulation; Water assisted proton transfer

Indexed keywords

EID: 84896414947     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-014-1480-y     Document Type: Article

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