化学物理
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.…
X-ray absorption near edge structure (XANES) is an essential tool for elucidating the atomic-scale, local three-dimensional (3D) structure of given materials and molecules. The rapid computation of XANES based on molecular 3D structures…
We extend the CIPSI-driven CC($P$;$Q$) methodology [K. Gururangan et al., J. Chem. Phys. 155 (2021) 174114], in which the leading higher-than-doubly excited determinants are identified using the selected configuration interaction (CI)…
Ferroelectric order in polar liquids has been observed in numerical simulations and liquid-crystal experiments. In mean-field frameworks, this behavior is associated to sample-shape dependent, surface contribution to the free energy. This…
The reduction of 4-nitrophenol (4-NiP) with sodium borohydride is widely used to benchmark heterogeneous catalysts, yet its kinetics are commonly oversimplified as pseudo-first-order. In reality, borohydride hydrolysis and hydrogenation by…
We present high-precision ab initio calculations of the static and dynamic polarizability of the barium monohydroxide ($^{138}$BaOH) molecule, using relativistic coupled-cluster theory. By thoroughly investigating the dependence of the…
We report the synthesis of halogenated carbon atomic wires (halopolyynes) via pulsed laser ablation in liquid and their comprehensive Raman characterization. Using dichloromethane and dibromomethane-containing solutions, we produced…
Machine learning (ML) approaches have shown promising results for predicting molecular properties relevant for chemical process design. However, they are often limited by scarce experimental property data and lack thermodynamic consistency.…
Despite major advances in oncology, many chemotherapeutic agents still cause severe side effects that reduce quality of life, motivating new approaches for early detection and targeted elimination of cancer cells. Luminescent transition…
Machine learning can accelerate materials discovery. Models perform impressively on many benchmarks. However, strong benchmark performance does not imply that a model learned chemistry. I test a concrete alternative hypothesis: that…
The formation and stability of the solid electrolyte interphase (SEI) play a central role in determining the long-term performance and safety of modern electrochemical energy storage systems. Despite decades of research, the SEI's…
Hydrogen bonds and other non-covalent interactions play a crucial role in maintaining the structural integrity and functionality of biological macromolecules such as proteins and nucleic acids. Accurate identification and analysis of these…
Radiative transfer in absorbing-scattering media requires solving a transport equation across a spectral domain with 10^5 - 10^6 molecular absorption lines. Line-by-line (LBL) computation is prohibitively expensive, while existing…
We develop a linear vibronic coupling (LVC) model for polyenes described by the extended Hubbard-Peierls Hamiltonian. This model is applied to trans-hexatriene to benchmark quantum-classical dynamics methods against fully quantum…
We propose a system-oriented basis-set design based on even-tempered basis functions to variationally encode electronic ground-state information into molecular orbitals. First, we introduce a reduced formalism of concentric even-tempered…