Zhihao Gong

TL;DR: In this paper , the authors examined whether the previously obtained general guidelines on fixed-charge modelling of ionic liquids can be directly extended to unexplored species with structural features significantly different from the ions considered in their previous benchmark set.

TL;DR: Within the framework of the hierarchy equation of motion (HEOM), the quantum kinetic expansion (QKE) method of the spin-boson model is reformulated in the matrix representation and the population transfer is found to be significantly different when the initial condition is changed from the local equilibrium to system-bath factorized state.

TL;DR: The QCLE-QKE calculation under the action-angle initial distribution illustrates the influence of an anharmonic bath with the quartic potential and the fourth order QKE corrections are suppressed and the short-time population transfer is accelerated together with an enhanced quantum oscillation.

TL;DR: In this article, the authors analyzed the average life time of excitation energy before being trapped in the sink where the decay process is omitted, and the requirement of the noise-enhanced energy transfer is obtained, where the trapping time follows an exact or approximate 1/Γ-scaling of the dissipation strength Γ.

TL;DR: In this paper , the authors consider two ways to improve the performance of end-point free energy calculations: regression and dielectric constant, and show that these two treatments are manipulating the endpoint equation in a somehow similar way.