相关论文: The DNA Nucleobase Thymine in Motion - Intersystem…

Intersystem crossing is a radiationless process that can take place in a molecule irradiated by UV-Vis light, thereby playing an important role in many environmental, biological and technological processes. This paper reviews different…

We carried out extensive studies to examine the performance of the fewest-switches surface hopping method in the description of the ultrafast intersystem crossing dynamic of various singlet-triplet (S-T) models by comparison with the…

Mixed quantum-classical dynamics simulations show that intersystem crossing between singlet and triplet states in SO$_2$ and in nucleobases takes place on an ultrafast timescale (few 100~fs), directly competing with internal conversion.

The importance of triplet states in the photorelaxation dynamics of SO2 is studied by mixed quantum-classical dynamics simulations. Using the Surface Hopping including ARbitrary Couplings (Sharc) method, intersystem crossing processes…

As the thickness of a three-dimensional (3D) topological insulator (TI) becomes comparable to the penetration depth of the surface states, quantum tunneling between surfaces turns their gapless Dirac electronic structure into a gapped…

We present a preliminary surface-hopping approach for modeling intersystem crossing (ISC) dynamics between four electronic states: one singlet and one (triply degenerate) triplet. In order to incorporate all Berry force effects, the…

An extension of the CCS-method [Chem. Phys. 2004, 304, p. 103-120] for simulating non-adiabatic dynamics with quantum effects of the nuclei is put forward. The time-dependent Schr\"{o}dinger equation for the motion of the nuclei is solved…

Ring Polymer Surface-Hopping (RPSH) has been recently introduced as a well-tailored method for incorporating nuclear quantum effects (NQEs), such as zero-point energy and tunneling, into non-adiabatic molecular dynamics simulations. The…

While the transition between skyrmionic and non-topological states has been widely explored as a bit operation for information transport and storage in spintronic devices, the ultrafast dynamics of such transitions remains challenging to…

The fate of thymine upon excitation by ultraviolet radiation has been the subject of intense debate over the past three decades. Today, it is widely believed that its ultrafast excited state decay stems from a radiationless transition from…

We implement a rare-event sampling scheme for quantifying the rate of thermally-activated nonadiabatic transitions in the condensed phase. Our QM/MM methodology uses the recently developed INAQS package to interface between an elementary…

We present the simulation of the photochemical dynamics of cyclobutanone induced by the excitation of the 3s Rydberg state. For this purpose, we apply the complete active space self-consistent field method together with spin-orbit…

This work describes the decay mechanism of photoexcited thiourea, both in gas phase and in solution, from the information inferred from the topography of the excited and ground state potential energy surfaces and mixed singlet/triplet…

Controlling structural transitions between molecular configurations is crucial for advancing functional molecular electronics. While reversible switching of bistable two-state molecules has been achieved, creating molecular systems that can…

We introduce and analyse the kinetic random-field nonreciprocal Ising model, which incorporates bimodal (double-delta) diffusive disorder along with pairwise nonreciprocal interactions between two different species. Using mean-field and…

In this work, a novel ring polymer representation for multi-level quantum system is proposed for thermal average calculations. The proposed presentation keeps the discreteness of the electronic states: besides position and momentum, each…

We report an implementation for employing the algebraic diagrammatic construction to second order [ADC(2)] ab initio electronic structure level of theory in nonadiabatic dynamics simulations in the framework of the SHARC (surface hopping…

We investigated domain growth in switching processes between the low-spin and high-spin phases in thermally induced hysteresis loops of spin-crossover (SC) solids. Elastic interactions among the molecules induce effective long-range…

A modified version of the interlayer tunneling model, including interlayer single particle hopping (ISPH), is considered as a phenomenological model to describe cuprate superconductors. The effective ISPH (t_\perp^{eff}) is taken along with…

Particles confined to a single file, in a narrow quasi-one dimensional channel, exhibit a dynamic crossover from single file diffusion to Fickian diffusion as the channel radius increases and the particles can begin to pass each other. The…