化学物理
The conductivity of concentrated salt solutions has posed a real puzzle for theories of electrolytes. Despite a quantitative understanding of dilute solutions, an analytical theory for concentrated ones remains a challenge for almost a…
We present a novel and efficient implementation of coupled-cluster with singles and doubles (CCSD) analytic gradients that combines the Cholesky decomposition (CD) of electron-repulsion integrals with the exploitation of Abelian point-group…
Quantum computing presents a promising alternative to classical computational methods for modeling strongly correlated materials with partially filled d orbitals. In this study, we perform a comprehensive quantum resource estimation using…
Solving the time-dependent Schr\"odinger equation (TDSE) is pivotal for modeling non-adiabatic electron dynamics, a key process in ultrafast spectroscopy and laser-matter interactions. However, exact solutions to the TDSE remain…
Solving molecular energy levels via the Variational Quantum Eigensolver (VQE) algorithm represents one of the most promising applications for demonstrating practically meaningful quantum advantage in the noisy intermediate-scale quantum…
Within the framework of many-body perturbation theory based on Green's functions, the $GW$ approximation has emerged as a pivotal method for computing quasiparticle energies and excitation spectra. However, its high computational cost and…
The rigorous description of Conical Intersections (CIs) remains the central challenge of non-adiabatic quantum chemistry. While the ``Yarkony Seam'' -- the $(3N-8)$-dimensional manifold of degeneracy -- is well-understood geometrically, its…
Stratospheric aerosol injection (SAI) has been proposed as a geoengineering strategy to mitigate global warming by increasing Earth's albedo. Silica-based materials, such as diamond-doped silica aerogels, have shown promising optical…
The efficient and cost-effective conversion of nitro compounds to amines is crucial for industrial processes and environmental remediation, highlighting the growing demand for earth-abundant metal-based catalysts. In this study, magnetic…
Degradation mode analysis (DMA) is widely used to decompose capacity fade into loss of lithium inventory (LLI) and loss of active material (LAM) from low-rate voltage-capacity data. Yet the measured trace is a pseudo-OCV (pOCV) that…
Electrospray thrusters promise compact, high specific impulse propulsion for small spacecraft, yet ground characterization remains confounded by secondary species emission and incomplete diagnostics of neutral products. To address these…
Predicting monomer reactivity ratios is crucial for controlling monomer sequence distribution in copolymers and their properties. Traditional experimental methods of determining reactivity ratios are time-consuming and resource-intensive,…
The diminished Sombor index $(DSO)$ of a graph $G$, introduced by Rajathagiri, is defined as $$DSO(G)=\sum_{uv\in E}\frac{\sqrt{d_u^2+d_v^2}}{d_u+d_v},$$ where $d_u$ and $d_v$ are the degrees of vertices $u$ and $v$. A graph $G$ is a…
Singlet fission (SF) is a photophysical process where a singlet excitation generates two triplet excited states, enhancing exciton multiplication potentially useful for solar energy conversion. Since SF typically outcompetes radiative…
In this work, the rate law for inhomogeneous concentration distributions has been formulated, by applying spatial integration over the products of species concentrations. Reaction rates for typical reactions have been investigated by…
Linear surprisal analysis is applied to state-to-state experimental results for the H-atom abstraction reaction, H + HI -> H2 + I. Contrary to previously reported results that indicated that the products from this reaction were not well fit…
We show that the photoelectron angular distributions produced by elliptical and cross-polarized two-color laser fields interacting with randomly oriented chiral molecules decompose into four irreducible representations of the $D_{2h}$ point…
Fluids under extreme confinement exhibit unique structures and intermolecular bonding, distinct from their bulk analogs, driving innovative applications at the water-energy nexus. Probing confined water experimentally at the length scale of…
A DFT benchmark on water including more than 50 functionals from GGA to double-hybrid levels is reported. The main metric is the accuracy of forces, allowing better structural coverage, higher statistical confidence, and fewer error sources…
Nonadiabatic molecular dynamics is a key technique for investigating a broad range of photochemical and photophysical processes. Among the established approaches, surface hopping schemes are widely used and can be easily integrated with…