The gas phase reaction between methane sulfonic acid (CH3SO3H; MSA) and the hydroxyl radical (HO), without and with a water molecule, was investigated with DFT-B3LYP and CCSD(T)-F12 methods. For the bare reaction we have found two reaction mechanisms, involving proton coupled electron transfer and hydrogen atom transfer processes that produce CH3SO3 and H2O. We also found a third reaction mecha...

The autocatalytic reaction system with a small number of molecules is studied numerically by stochastic particle simulations. A novel state due to fluctuation and discreteness in molecular numbers is found, characterized as an extinction of molecule species alternately in the autocatalytic reaction loop. Phase transition to this state with changes of the system size and flow is studied, while a...

Biochemical reaction networks in living cells usually involve reversible covalent modification of signaling molecules, such as protein phosphorylation. Under conditions of small molecule numbers, as is frequently the case in living cells, mass-action theory fails to describe the dynamics of such systems. Instead, the biochemical reactions must be treated as stochastic processes that intrinsical...

In many chemical reactions, reaction rate fluctuations are inevitable. Whenever reactions occur, rates vary due to their dependence on the number of events or products. Accordingly, understanding impact product counting statistics is utmost importance when developing a quantitative explanation reactions. this work, we examine relationship between and fluctuations. Product uncover stochastic pro...

Just as circuit theory breaks complex electrical circuits into simpler components, a new framework does the same for chemical reaction networks, providing tools to simplify analysis of molecule and energy flow.