化学物理
Chiral molecules have attracted significant multidisciplinary interest and extensive research owing to their remarkable ability to achieve charge-to-spin conversion, known as the chiral-induced spin selectivity (CISS). A recent experiment…
The chiral-induced spin selectivity (CISS) effect, a phenomenon where the chirality of molecules imparts significant spin selectivity to electron transfer processes, has garnered increasing interest among the chemistry, biology, and physics…
Despite generally lacking ferromagnetic properties or strong spin-orbit coupling, electrons in chiral molecules exhibit unique spin-dependent transport behavior, known as chiral-induced spin selectivity (CISS). This phenomenon implies a…
The importance of singlet fission as a fundamental process with a variety of implications in energy harvesting cannot be overstated. The challenge is in characterizing the energy states of these large singlet fission molecular aggregates…
We present an efficient numerical implementation of the quasi-classical doorway-window approximation, specifically designed for on-the-fly simulations of time-resolved nonlinear spectroscopic signals in the Julia package WaveMixings.jl. The…
Coulomb explosion imaging (CEI) is a powerful technique for capturing the real-time motion of individual atoms during ultrafast photochemical reactions. CEI generates high-dimensional data with naturally embedded correlations that allow…
We have studied the effect of microhydration on the shape resonances of uracil nucleobase. The resonance parameters were determined using the resonance via Pad\'e approach along with the efficient wave function-based EA-EOM-DLPNO-CCSD…
We present an improved method for determining guess structures for transition state searches by incorporating internal coordinates interpolation into the freezing string method (FSM). We test our method on over 40 reactions across 3…
The energy difference between two iso-electronic systems can be accurately approximated by the alchemical first order Hellmann-Feynmann derivative for the averaged Hamiltonian. This approximation is exact up to third order because…
Molecular dynamics (MD) simulations are essential tools in computational chemistry and drug discovery, offering crucial insights into dynamic molecular behavior. However, their utility is significantly limited by substantial computational…
As interest in nanomaterials grows, ab initio simulations play a crucial role in designing electrochemical catalysts. Electrochemical reactions depend on electrode potential, highlighting the importance of the grand canonical…
The interaction between unsaturated hydrocarbons and N2O has attracted considerable attention in recent years due to their important roles as potential propellants for advanced propulsion systems e.g. NOFBX, key combustion intermediates in…
Membrane-electrode-assembly (MEA) cells with copper (Cu) cathodes show strong potential for electrochemical CO2 reduction to ethylene (C2H4), but achieving high C2H4 selectivity remains a challenge due to competing hydrogen evolution. This…
In this paper, we derive a perturbatively-corrected instanton rate theory in the ring-polymer framework (RPI+PC), which significantly enhances the accuracy of instanton theory by using third and fourth derivatives of the potential to…
Separation of hydrocarbon isomers with closely matched physicochemical properties remains an energetically demanding challenge in the petrochemical refineries. This study presents a comparative analysis of three methods: the fractional…
Modeling lithium's atomic-scale behavior is critical for its roles in plasma-facing fusion components and lithium-ion batteries, yet it remains challenging across phase regimes. This study benchmarks ReaxFF, 2NN-MEAM, and SNAP potentials…
The Hartree-Fock exchange potential is fundamental for capturing quantum mechanical exchange effects but faces critical challenges in large-scale applications due to its nonlocal and computationally intensive nature. This study introduces a…
Nuclear Magnetic Resonance (NMR) spectroscopy is one of the most powerful and widely used tools for molecular structure elucidation in organic chemistry. However, the interpretation of NMR spectra to determine unknown molecular structures…
One of the intriguing effects due to conical intersections is the geometric phase, manifested as destructive quantum interference in the nuclear probability distribution. However, whether such geometric phaseinduced interference can survive…
Co$_3$O$_4$ is an important catalyst for the oxidation of organic molecules in the liquid phase. Still, understanding the atomistic details of Co$_3$O$_4$-water interfaces under operando conditions remains extremely challenging. While ab…