Pulak Naskar

TL;DR: In this article, the authors explore the idea of obtaining structures and IR spectral features of I2−(H2O)n cluster with n = 2 to 6, and show that the initial pre-optimization can indeed pave the way for quick and better convergence on subsequent quantum chemical refinement.

TL;DR: It is demonstrated how AMSA itself can overcome the predicaments which can arise in conventional SA and carry out the search for better results by adapting the parameters dynamically during the simulations so that the search process can come out of high energy basins and not go astray for better exploration and convergence, respectively.

TL;DR: In this work, excellent quality pre-optimized structures are generated by exploring the suitable empirical potential energy surface using stochastic optimizer simulated annealing and then further refined using quantum chemical calculations to obtain the final structures, and spectral and thermodynamic features.

TL;DR: In this article, the authors addressed the problem of finding transformation pathways or reaction paths for interconversion among isomers in (M g g O) n clusters, where n denotes the size.

TL;DR: With the incorporation of the vibrational contribution as the quantum effect, it is seen that reduction in the threshold value indeed occurs and the amount of decrease significantly varies with temperature.