化学物理
By measuring a small circularly polarized component in the scattered light, we report the first observation of Rayleigh optical activity (RayOA) for isotropic samples of chiral molecules, namely the two enantiomers of $\alpha$-pinene in…
Clock transitions are well known in atomic and solid-state systems, but are largely unexplored in molecular liquids. Here we demonstrate a clock-like, nuclear-spin avoided crossing in [1--$^{13}$C]-fumarate that supports long-lived and…
The electric field gradients (EFGs) at the (non-spherical) nucleus contribute to atomic and molecular hyperfine structure and govern Nuclear Quadrupole Resonance (NQR) and M\"ossbauer spectra. EFGs provide a highly sensitive probe of local…
This work presents a comprehensive theoretical investigation of key isomers of C2H4N2 using state-of-the-art quantum chemical methods. The objective is to characterize their molecular structures, spectroscopic constants, and electronic…
The rates of exciton transfer within dyads of perylene diimide and terrylene diimide connected by oligophenylene bridge units have been shown to deviate significantly from those of F\"{o}rster's resonance energy transfer theory, according…
Silicate bioceramics have attracted significant attention in medical applications, particularly in hard tissue regeneration, because of their controllable chemical, physical, and biological functionalities, while ensuring biocompatibility.…
Ultrafast charge transfer (CT) processes redistribute electronic charge within and between molecular units and play a central role in many physical, chemical, and biological phenomena. However, the microscopic pathways of multiple CT…
Stress, or pressure, is a central quantity in engineering and remains vital in molecular modelling. However, the commonly used virial stress tensor is invalid for an inhomogeneous fluid, which is essential in fluid dynamics and…
Machine-learning interatomic potentials (MLIPs) have become a mainstay in computationally-guided materials science, surpassing traditional force fields due to their flexible functional form and superior accuracy in reproducing physical…
Accurate quantum mechanical treatment of molecular reactions remains a longstanding challenge, especially for reactions involving deep potential wells and long-lived intermediate complexes. Here, we introduce an interaction region…
Quantum computing is viewed as a promising technology because of its potential for polynomial growth in complexity, in contrast to the exponential growth observed in its classical counterparts. In the current Noisy Intermediate-Scale…
While machine learning (ML) models have been able to achieve unprecedented accuracies across various prediction tasks in quantum chemistry, it is now apparent that accuracy on a test set alone is not a guarantee for robust chemical modeling…
The ultrafast dynamics of azulene have been debated for decades, with reported picosecond decay constants variously attributed to intramolecular vibrational redistribution (IVR), internal conversion, or rotational dephasing. Using…
Dynamic nuclear polarization experiments use microwave irradiation to transfer the larger electron polarization to nuclear spins of interest, and thus enhance the NMR transitions above thermal equilibrium. How the polarization transfer from…
Transport properties in fluids and confined systems play a central role across a wide range of natural and technological contexts, from geology and environmental sciences to biology, energy storage, and membrane-based separation processes.…
Dynamical reweighting of path measures is a powerful approach for accurately evaluating slow molecular processes using modified potential energy surfaces used in enhanced sampling methods. Integrating this reweighting framework into the…
Verdazyl radicals are a versatile class of air-stable organic radicals used in various applications, especially for their magnetic properties. Despite the development of a wide range of verdazyl derivatives, however, they are all…
We report a systematic investigation of isomer- and state-dependent reactions between Coulomb-crystallised laser-cooled Ca$^+$ ions and \emph{cis/trans}-1,2-dichloroethene (DCE) isomers. By manipulating the electronic state populations of…
Graph neural network (GNN) architectures have emerged as promising force field models, exhibiting high accuracy in predicting complex energies and forces based on atomic identities and Cartesian coordinates. To expand the applicability of…
We present an integrated multiscale framework that combines the Density Matrix Renormalization Group (DMRG) with a polarizable fluctuating-charge (FQ) force field for the simulation of electronic excited states in solution. The method…