Yury V. Suleimanov

TL;DR: The results indicate that the previous assessment of the accuracy of the RPMD approximation for atom-diatom reactions remains valid for more complex polyatomic reactions, and suggest that the sensitivity of the QTST and QI rate coefficients to the choice of the transition state dividing surface becomes more of an issue as the dimensionality of the reaction increases.

TL;DR: An efficient procedure for calculating the rates of bimolecular chemical reactions in the gas phase within the ring polymer molecular dynamics approximation, which is illustrated with applications to the three-dimensional H + H(2), Cl + HCl, and F + H

TL;DR: This work presents a simple protocol which allows fully automated discovery of elementary chemical reaction steps using in cooperation double- and single-ended transition-state optimization algorithms--the freezing string and Berny optimization methods, respectively.

TL;DR: For this reaction, the thermal rate coefficients calculated with RPMD are found to be in excellent agreement with the results of an accurate QM calculation, which can be attributed to the dominant role of ZPE in the reaction, which is accounted for extremely well by RPMD.

TL;DR: This review serves as an important checkpoint in RPMD rate theory development, which shows that RPMD is shifting from being just one of recent novel ideas to a well-established and validated alternative to conventional techniques for calculating thermal chemical rate coefficients.