化学物理
With the development of nanotechnology, it has been discovered that some nanomaterials have the activity of mimicking enzymes. This type of inorganic nanomaterial with characteristics similar to natural enzymes is called nanoenzyme.…
We investigate theoretically the influence of strong light-matter coupling on the initial steps of the photo-triggered singlet-fission process. In particular we focus on intra-molecular singlet fission in a TIPS-pentacene dimer derivative…
Vibrational coherences in ultrafast pump-probe (PP) and 2D electronic spectroscopy (2DES) provide insight into the excited state dynamics of molecules. Femtosecond coherence spectra (FCS) and 2D beat maps yield information about…
We present an open-source MLatom@XACS software ecosystem for on-the-fly surface hopping nonadiabatic dynamics based on the Landau-Zener-Belyaev-Lebedev (LZBL) algorithm. The dynamics can be performed via Python API with a wide range of…
High-spin molecules allow for bottom-up qubit design and are promising platforms for magnetic sensing and quantum information science. Optical addressability of molecular electron spins has also been proposed in first-row transition metal…
Electronic friction and Langevin dynamics is a popular mixed quantum-classical method for simulating the nonadiabatic dynamics of molecules interacting with metal surfaces, as it can be computationally more efficient than fully quantum…
The photodesorption efficiencies of the hydroxyl (OH) radical from the water ice surface were measured in the range of 310-700 nm for the first time. Although isolated H$_2$O molecules and OH radicals do not absorb visible photons, the…
The use of cavities to impact molecular structure and dynamics has become popular. As cavities, in particular plasmonic nanocavities, are lossy and the lifetime of their modes can be very short, their lossy nature must be incorporated into…
Two of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schr\"odinger-like equations. The speed of convergence of such…
A major difficulty in quantum simulation is the adequate treatment of a large collection of entangled particles, synonymous with electron correlation in electronic structure theory, with coupled cluster (CC) theory being the leading…
Annihilation spectra are presented for aromatic and heterocyclic ring molecules resolved as a function of incident positron energy using a trap-based positron beam. Comparisons with the vibrational mode spectra yield positron-molecule…
Environmental concerns are driving the search for greener yet efficient solvents. Supercritical CO2 (scCO2) is a promising candidate due to its non-toxicity and the potential for reusing CO2 emissions. It also offers a versatile range of…
We introduce stochastic techniques that enable the simulations of polaritons resulting from placing giant 2D molecular aggregate crystals with $10^8$ interacting excitonic dyes in realistic multi-mode cavities. We show that the…
Methods for experimental reconstruction of molecular frame (MF) photoionization dynamics, and related properties - specifically MF photoelectron angular distributions (PADs) and continuum density matrices - are outlined and discussed.…
Electronic transitions in molecules due to absorption or emission of light is a complex quantum mechanical process. Their study plays an important role in the design of novel materials. A common yet challenging task in the study is to…
Due to rapid advancements in deep learning techniques, the demand for large-volume high-quality databases grows significantly in chemical research. We developed a quantum-chemistry database that includes 443,106 small organic molecules with…
The surface of Titan, Saturn's largest moon, is rich in organics and is often suggested to model early Earth environments. Titan's surface is cold, at a temperature of approximately 90 K, which prohibits most thermally activated chemical…
The integration of deep neural networks with the Variational Monte Carlo (VMC) method has marked a significant advancement in solving the Schr\"odinger equation. In this work, we enforce spin symmetry in the neural network-based VMC…
The review unveils the diverse applications of concerted polyvinylidene fluoride (PVDF)-carbon nanomaterial (CNM) systems, spanning from electromagnetic interference shielding, including elimination of 5G-interference, to piezoelectrics and…
Metal-organic skeleton materials have been widely used in catalysis with their porous structure and adsorption properties. Precious metal nanoparticles have good catalytic properties. If the noble metal nanoparticles are adsorbed on the…