Fast and accurate simulation of complex chemical systems in environments such as
solutions is a long standing challenge in theoretical chemistry. In recent years, machine …

A recent review (Acevedo O, Jorgensen WL. Advances in quantum and molecular
mechanical (QM/MM) simulations for organic and enzymatic reactions. Acc Chem Res 2010 …

For many chemical processes the accurate description of solvent effects are vitally important.
Here, we describe a hybrid ansatz for the explicit quantum mechanical description of solute …

An “on water” environment, defined by the absence of water solubility of the reactants, has
been reported to provide increased rate accelerations, yields, and specificity for several …

Quantum mechanical/molecular mechanical (QM/MM) free energy calculation presents a
significant challenge due to an excessive number of QM calculations. A useful approach for …

Kinetic analysis of the Claisen rearrangement of allyl phenyl ether (APE) to 2-allylphenol
was conducted in pressurized N-methylpyrrolidone (NMP) at various temperatures from 240 …

Quantum mechanical (QM) cluster approach is a useful and convenient tool to study
mechanisms of enzymatic reactions. Our investigation is to propose a proper QM-cluster that …

Ab initio, DFT, Monte Carlo statistical mechanics and atom in molecule methods have been
applied to investigate the hydrogen bonding effect of protic solvents, apart from the bulk …

The role of water in the uncatalyzed aldol reaction of N‐methyl‐2, 4‐thiazolidinedione with N‐
methylisatin is investigated through Monte Carlo statistical mechanics simulations that utilize …

Elementary processes of the aromatic Claisen rearrangement were investigated by DFT
calculations. First, rearrangements of four substrates Ph—O—CH2—CH CH2 [A], Ph—O …