Chemical Physics
In this work, we develop a framework for atomistic modeling of electronic polarizability to predict the Raman spectra of hydrogen-bonded clusters and liquids from molecular dynamics (MD) simulations. The total polarizability of the system…
The number of excitons that conjugated polymers can support at any one time underpins their optoelectronic performance in light emitting diodes and as laser gain media, as it sets a natural limit on exciton density. Here we have measured…
We present an effective theoretical model to simulate observables in time-resolved two-fragment Coulomb explosion experiments. The model employs the potential energy curves of the neutral molecule and the doubly charged cation along a…
The integration of machine learning (ML) into chemistry offers transformative potential in the design of molecules with targeted properties. However, the focus has often been on creating highly efficient predictive models, sometimes at the…
A setup for extreme-ultraviolet time-resolved photoelectron spectroscopy (XUV-TRPES) of liquids is described based on a gas-dynamic flat jet formed by a microfluidic chip device. In comparison to a cylindrical jet that has a typical…
The production and characteristics of protonated small water clusters (PSWCs) were reported in this work, where in electrospray ionization (ESI) of pure water, the species obtained were singly charged molecular ions consisting of 2, 3, 4 or…
The design and development of effective drug formulations is a critical process in pharmaceutical research, particularly for small molecule active pharmaceutical ingredients. This paper introduces a novel agentic preformulation pathway…
Energy transfer during molecular collisions on metal surfaces plays a pivotal role in a host of critical interfacial processes. Despite significant efforts, our understanding of relevant energy transfer mechanisms, even in an…
We derive the next order correction to the Dirac exchange energy for the free electron gas in a box with zero boundary conditions in the thermodynamic limit. The correction is of the order of the surface area of the box, and comes from…
Two-dimensional electronic spectroscopy (2DES) has enabled significant discoveries in both biological and synthetic energy-transducing systems. Although deriving chemical information from 2DES is a complex task, machine learning (ML) offers…
Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is…
Recent method developments involving path integral simulations have come a long way in making these techniques practical for studying condensed phase non-equilibrium phenomena. One of the main difficulties that still needs to be surmounted…
The presence of loss mechanisms governed by empirical time-scales affect the dynamics and spectra of systems in profound ways. However, incorporation of these effects and their interaction with the thermal dissipative environments…
In this work we present a new approach to produce spectroscopic constants and model first-principles synthetic spectra for all molecules of astrophysical interest. We have generalized our previous diatomic molecule simulation framework,…
Neurodegenerative diseases, such as Alzheimer's and Parkinson's, pose a growing global health burden. Prolyl oligopeptidase (PREP) has emerged as a potential therapeutic target in these diseases. Recent studies have shown that direct…
Rare earth elements (REEs) are critical for advanced technologies, yet in hydrothermal aqueous solutions the molecular level details of their interaction with ligands that control their geochemical transport and deposition remain poorly…
The methods of Nicholson and Shain and Randles-Sevcik are the paradigms of voltammetry of redox species. However, as they were originally developed for aqueous redox couples, they cannot be directly applied to solid redox films such as…
We perform a comprehensive theoretical analysis of C24 isomers in the gaseous phase using the PBE-D3-cc-pVTZ,B3LYP-cc-pVTZ,B3LYP-D3-cc-pVTZ , MP2-6-31G methods.We consider the basis set cc-pVTZ for the MP2 method , carry out optimized…
Anti-icing coatings are intended to prevent ice formation on surfaces, minimising the risk of surface-related damage and also reducing ice-related hazards in society. $\mathrm{CeO}_{2}$ coatings are robust, hydrophobic, and transmit light,…
Efficiently and accurately computing molecular Auger electron spectra for larger systems is limited by the increasing complexity of the scaling in the number of doubly ionized final states with respect to the system size. In this work, we…