ChemInform Abstract: A MECHANISTIC STUDY OF THE ION-MOLECULE GAS-PHASE REACTION: CH3+ + CH4 → CH3CH2+ + H2

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Vol 201 ◽  
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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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Vol 24 (10) ◽  
pp. 3679-3685 ◽  
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