Kinetic isotope studies of the gas-phase reaction (H,D,Mu)+HBr→(H,D,Mu)H+Br

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pp. 885-898 ◽  
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Donald G. Truhlar ◽  
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We use molecular dynamics free energy simulations in conjunction with quantum chemical calculations of gas phase reaction free energy to predict alkanolamines pka values. <br>


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pp. 3679-3685 ◽  
Author(s):  
C. H. Pai ◽  
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