相关论文: Delayed photoisomerisation of the trans-PSB3 retin…

In this work, we study the quantum dynamics of a photoisomerization reaction employing a two-electronic-state three-vibrational-mode model of the 2-cis-penta-2,4-dieniminium cation (cis-PSB3). In particular, we address two main issues: the…

Characterization of the primary events involved in the $cis-trans$ photoisomerization of the rhodopsin retinal chromophore was approximated by a minimum one-dimensional quantum-classical model. The developed mathematical model is identical…

The photoisomerization of chromophores embedded in biological environments is of high importance for biomedical applications, but it is still challenging to define the photoisomerization mechanism both experimentally and computationally. We…

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…

To simulate a 200 nm photoexcitation in cyclobutanone to the n-3s Rydberg state, classical trajectories were excited from a Wigner distribution to the singlet state manifold based on excitation energies and oscillator strenghts. Twelve…

3D Gaussian Splatting (3DGS) achieves high-fidelity rendering with fast real-time performance, but existing methods rely on offline training after full Structure-from-Motion (SfM) processing. In contrast, this work introduces Gaussian…

Nonadiabatic dynamical simulations were carried out to study cis-to-trans isomerization of azobenzene under laser irradiation and/or external mechanical loads. We used a semiclassical electron-radiation-ion dynamics method that is able to…

We present a detailed comparison of the S0, S1 (n -> \pi*) and S2 (\pi -> \pi*) potential energy surfaces (PESs) of the prototypical molecular switch azobenzene as obtained by Delta-self-consistent-field (Delta-SCF) Density-Functional…

The increasing need to simulate the dynamics of photoexcited molecular and nanosystems in the sub-picosecond regime demands new efficient tools able to describe the quantum nature of matter at a low computational cost. By combining the…

This work explores the possibilities of the Gibbs-Bogoliubov-Feynman variational method, aiming at finding room for designing various drawing schemes. For example, mean-field approximation can be viewed as a result of using site-independent…

For a detailed understanding of chemical processes in nature and industry, we need accurate models of chemical reactions in complex environments. While Eyring transition state theory is commonly used for modeling chemical reactions, it is…

We present efficient and reliable molecular dynamics simulations of the photodissociation of dichloromethane followed by Coulomb explosion. These simulations are performed by calculating trajectories on accurate potential energy surfaces of…

We present a new adaptive resolution technique for efficient particle-based multiscale molecular dynamics (MD) simulations. The presented approach is tailor-made for molecular systems where atomistic resolution is required only in spatially…

A recently developed Projection-based Digital Image Correlation (P-DVC) method is here extended to 4D (space and time) displacement field measurement and mechanical identification based on a single radiograph per loading step instead of…

The photoisomerization reaction of the retinal chromophore in rhodopsin was computationally studied using a two-state two-mode model coupled to thermal baths. Reaction quantum yields at the steady state (10 ps and beyond) were found to be…

The ultrafast nonadiabatic internal conversion in azomethane is explored by the on-the-fly trajectory surface-hopping simulations of photoinduced dynamics and femtosecond transient absorption (TA) pump-probe (PP) spectra at three…

Reconstruction of high-fidelity 3D objects or scenes is a fundamental research problem. Recent advances in RGB-D fusion have demonstrated the potential of producing 3D models from consumer-level RGB-D cameras. However, due to the discrete…

Autonomy in robotic surgery is very challenging in unstructured environments, especially when interacting with deformable soft tissues. The main difficulty is to generate model-based control methods that account for deformation dynamics…

We simulate the nonequilibrium steady state \textit{cis-trans} photoisomerization of retinal chromophore in rhodopsin based on a two-state-two-mode model coupled to a thermal environment. By analyzing the systematic trends within an…

We present a method to reconstruct dynamic scenes from monocular continuous-wave time-of-flight (C-ToF) cameras using raw sensor samples that achieves similar or better accuracy than neural volumetric approaches and is 100x faster. Quickly…