Chemical Physics
Machine learning interatomic potentials (MLIPs) provide a computationally efficient alternative to quantum mechanical simulations for predicting material properties. Message-passing graph neural networks, commonly used in these MLIPs, rely…
We present a framework for atomistic simulations of surface catalysis under electrochemical bias. The framework makes use of extended Lagrangian Born-Oppenheimer quantum-based molecular dynamics (XL-BOMD) simulations, which provide the…
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much of our understanding of chemistry and materials science.…
Molecular visualization software has long supported research and education in chemical and structural sciences, but consumer devices constrained to 2D inputs and outputs pose two major challenges: they poorly convey 3D nature, and 3D…
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…