Chemical Physics
We present an efficient theoretical model to simulate observables in the time-resolved coincident three-ion Coulomb explosion experiment of diiodomethane. The model employs two degrees of freedom to describe the C-I bond breaking and the…
Fluids in nanopores are of importance for many engineering applications, including energy storage in supercapacitors, hydrocarbons recovery from unconventional sources, or water desalination. Thermodynamic properties of fluids confined in…
Protein electrostatics tune excitation energies in the Photosystem II reaction center (PSII-RC), yet a fully quantum-mechanical many-body description of how the surrounding protein environment renormalizes excitons has remained…
Machine-learned interatomic potentials enable large systems to be simulated for long time scales at near ab-initio accuracy. This accuracy is achieved by fitting extremely flexible model architectures to high quality reference data. In…
Attosecond science is an emerging topic where chirality plays a central role. Here we demonstrate subjecting iodoacetylene, a geometrically achiral molecule, to a pair of simulated non-ionizing ultrafast circularly polarized laser pulses at…
We report an iterative algorithm to retrieve accurate real space information from gas phase ultrafast diffraction measurements with missing data at low momentum transfer. The algorithm operates in a manner similar to phase retrieval…
Multiscale simulations facilitate the efficient exploration of large spatiotemporal scales in chemical and physical systems, yet particle-based simulations become prohibitively expensive at time and length scales beyond the molecular level.…
Accurate molecular property predictions require 3D geometries, which are typically obtained using expensive methods such as density functional theory (DFT). Here, we attempt to obtain molecular geometries by relying solely on machine…
We report the potential energy curve, the diagonal Born-Oppenheimer, non-adiabatic mass, relativistic, and leading-order QED corrections for the ground electronic state of the helium dimer cation; the higher-order QED and finite-nuclear…
A potential energy curve (PEC) accurate to a fraction of 1 ppm ($1:10^6$) is computed for the $^3\Sigma_\mathrm{u}^+$ state of He$_2$ endowed with relativistic and QED corrections. The nuclear Schr\"odinger equation is solved on this PEC…
We present a reduced density operator for electronically open molecules by explicitly averaging over the environmental degrees of freedom of the composite Hamiltonian. Specifically, we include the particle-number non-conserving…
Metal halide perovskites (MHPs) have attracted significant attention owing to their simple manufacturing process and unique optoelectronic properties. Their reversible electrical or optical properties changes in response to oxidizing or…
Organic molecular crystals underpin technologies ranging from pharmaceuticals to organic electronics, yet predicting solid-state packing of molecules remains challenging because candidate generation is combinatorial and stability is only…
Accurate simulations of molecules require high-level electronic-structure theory in combination with rigorous methods for approximating the quantum dynamics. Machine-learning approaches can significantly reduce the computational expense of…
Quantitative understanding of coupled reaction and transport processes in lithium-ion battery (LIB) composite electrodes remains challenging because key internal states cannot be measured directly. In this study, we develop a…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
We report a combined experimental and computational study of the near-edge X-ray absorption fine structure (NEXAFS) spectrum of the propargyl radical, C$_3$H$_3^{\cdot}$. As a central intermediate in the formation of polycyclic aromatic…
Light-harvesting and excitation energy transfer in photosynthesis generally involve chlorophyll-molecules, maintained by their host proteins at short distances from each other, this resulting in excitonic coupling. The transfer of…
The Solid Electrolyte Interphase (SEI) is critical to the performance of lithium-ion batteries, yet its analysis via Operando Infrared (IR) spectroscopy remains experimentally complex and expensive, which limits its accessibility for…
This paper presents a large language model (LLM) agent named AgentCAT, which extracts and analyzes catalytic reaction data from chemical engineering papers, %and supports natural language based interactive analysis of the extracted data.…