Ab initio QM/MM molecular dynamics study on the excited-state hydrogen transfer of 7-azaindole in water solution

Journal of Physical Chemistry A

Volumn 112, Issue 40, 2008, Pages 9675-9683

  Kina, Daisuke ^a   Nakayama, Akira ^a   Noro, Takeshi ^a   Taketsugu, Tetsuya ^a   Gordon, Mark S ^b  

^a HOKKAIDO UNIVERSITY   (Japan)

^b IOWA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO MOLECULAR DYNAMICS SIMULATIONS; AIMD SIMULATIONS; ASYNCHRONOUS; AZAINDOLE; CONICAL INTERSECTION POINTS; DIFFERENT MECHANISMS; EFFECTIVE FRAGMENT POTENTIALS; GAS PHASES; HYDROGEN TRANSFERS; MINIMUM ENERGIES; NORMAL FORMS; WATER MOLECULES; WATER SOLUTIONS;

DYNAMICS; EXCITED STATES; GAS DYNAMICS; GASES; HYDROGEN; MOLECULAR DYNAMICS; NITROGEN COMPOUNDS; PHOTOEXCITATION; QUANTUM CHEMISTRY;

REACTION KINETICS;

7 AZAINDOLE DIMER; 7-AZAINDOLE DIMER; HYDROGEN; INDOLE DERIVATIVE; SOLVENT; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; QUANTUM THEORY; SOLUTION AND SOLUBILITY; THERMODYNAMICS;

HYDROGEN; INDOLES; MODELS, MOLECULAR; QUANTUM THEORY; SOLUTIONS; SOLVENTS; THERMODYNAMICS; WATER;

EID: 54849415060     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp804368p     Document Type: Article

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