化学物理
Machine-learning interatomic potentials (MLIPs) have enabled molecular dynamics at near ab initio accuracy, yet remain limited to energies and forces by construction, leaving electronic observables such as dipole moments and…
Retrieving or generating two-dimensional molecular structures on the basis of vibrational spectra has been well demonstrated via deep learning models. However, deciphering three-dimensional molecular conformations is still challenging,…
The thermal cis-trans isomerization around the C$_{13}$=C$_{14}$ double bond of retinal is a prototypical high-barrier reaction whose mechanism hinges on subtle out-of-plane bending motions. We apply Artificial Intelligence for Molecular…
Electronic final states generated by sudden changes of the Hamiltonian are studied here, with emphasis on nuclear charge variation in $\beta$ decay. A $\lambda$-parametrized family $\hat H(\lambda)$ that continuously connects the initial…
Vibrational wavepacket dynamics in the ground (X) and excited (B) electronic states of iodine under impulsive-pump/broadband-probe excitation are revisited. A method for accurate chirp correction, necessary to determine the zero time for…
Drug-Filled Porous Implants (DFPIs) are an innovative solution for delivering drugs in a controlled and sustained manner to target sites. To optimize their performance across various physiological conditions, it is essential to understand…
Binary mixtures of two dimensional, site-based models of alcohols are investigated by computer simulations, with a focus on ideal mixing, local clustering and miscibility trends. Four representative systems are considered: methanol/ethanol,…
A multicomponent second-order M{\o}ller-Plesset perturbation theory (MP2) method is derived and implemented within the constrained nuclear-electronic orbital (CNEO) framework from a multicomponent generalization of the Hylleraas functional.…
We employ molecular dynamics simulations and quantum rate theories to elucidate the complex condensed-phase dynamics underpinning triplet-state formation in organic photosensitizers. Using models informed by first-principles calculations…
Understanding mechanisms of rare but important events in complex molecular systems, such as protein folding or ligand (un)binding, requires accurately mapping transition paths from an initial to a final state. The committor is the ideal…
Using molecular dynamics simulations driven by a machine-learned interatomic potential, we investigate at low to intermediate pressures the $\lambda$-transition of sulfur, a temperature-induced polymerization. At ambient pressure, we…
Hydrophobic eutectic solvents (HES) are emerging as sustainable alternatives to conventional organic solvents for the extraction of molecular pollutants from water. Yet, their selectivity remains poorly understood, hindering the predictive…
The performance of a quadrupole mass filter (QMF) is highly sensitive to deviations from ideal electrode geometry. In this work, we investigate the effect of small inward and outward tilting of cylindrical rods on the resolution and…
Recently, Ryu et al. generalized Einstein's three coefficients for absorption, stimulated emission, and spontaneous emission between two quantum levels to a set of four spectra between two broadened bands. The spectra obey generalized…
The coupling between propagating surface plasmon polaritons (SPPs) in Au nanostructures and the exciton transitions of cyanine dye J-aggregates has been examined using leakage radiation microscopy. Real space images of the nanostructures…
The inverse Kohn-Sham (KS) problem seeks a local effective potential whose noninteracting ground state reproduces a prescribed electron density. Existing inversion formulations are often expressed in disparate languages, including reduced…
Molecular density functional theory is a powerful technique for efficiently computing the spatially and orientationally dependent equilibrium density of a molecular solvent around an arbitrary solute. This density encodes the detailed…
Electrocatalysis is greatly influenced by the local reaction environment, which is governed by the structure of the catalyst, the distribution of the electrolyte, and the local electric field. In catalytic systems comprised of complex…
Autocatalytic processes underlie diverse systems in which replication is triggered at interfaces, including heterogeneous catalysis on solid substrates, enzyme activity at membranes, viral infections, biofilm growth, and spatially…
Accurate modeling of ion-molecule reaction networks is essential for understanding the chemical evolution of planetary ionospheres, particularly for giant planets where proton-transfer chains drive atmospheric composition. However,…