We have performed a reparameterization of PM6 (called rPM6) to compute open-shell
species, specifically organic diradical molecules, within a framework of the spin-unrestricted …

We present the results of a computational study of the NMR properties of glycine in water
solution at the level of density functional theory employing the B3LYP functional and the 6 …

We show that the hybrid quantum mechanical/effective fragment potential (QM/EFP) can be
a very effective and practical quantum mechanical molecular dynamics method, when it is …

For the purpose of providing a realistic description of the reaction mechanisms in large
molecular systems, we propose a quantum mechanical/molecular mechanical (QM/MM) …

An improvement in quantum mechanical description of solute-solvent interactions in condensed
systems via the number-adaptive multiscale quantum mechanical/molecular …

We propose a generalization of the intrinsic reaction coordinate (IRC) for quantum many-
body systems described in terms of the mass-weighted ring polymer centroids in the …

An efficient approach to evaluate free energy gradients (FEGs) within the quantum
mechanical/molecular mechanical (QM/MM) framework has been proposed to clarify …

We have developed a method that allows computing the vibrational spectra at a high
quantum mechanical level for molecules in solution or other complex systems. The method …

In light of the rapid progress of ultrafast chemical dynamics driven by the pulse lasers having
width as short as several tens of attoseconds, we herein develop a theory of nonadiabatic …

We describe a method to locate stationary points in the free-energy hypersurface of complex
molecular systems using high-level correlated ab initio potentials. In this work, we assume a …