化学物理
A number of iterative and perturbative approximations to the full equation-of-motion coupled cluster method with single, double, and triple excitations (EOM-CCSDT) are evaluated in the context of calculating the K-edge core-excitation and…
A new method for generating fitting grids for least-squares tensor hypercontraction (LS-THC) is presented. This method draws inspiration from the related interpolative separable density fitting (ISDF) technique, but uses only a pivoted…
This paper reports on the use of a convolutional neural network (CNN) methodology to analyse fluorescence images of calcium-ion Coulomb crystals in the gas phase. A transfer-learning approach is adopted using the publicly available RESNET50…
Machine learning force fields (MLFFs) are gaining attention as an alternative to classical force fields (FFs) by using deep learning models trained on density functional theory (DFT) data to improve interatomic potential accuracy. In this…
In this study, we combined the surface-enhanced Raman scattering (SERS) with density functional theory (DFT) calculations to investigate the SERS spectra of lanthanide (Ln)-citrate complexes (Ln = La, Ce, Pr, Nd, Sm, Eu, and Gd) under 488,…
The interaction between excited states of a closed-shell chromophore and a nearby free radical species gives rise to spin-coupled doublet states, namely singdoublet and tripdoublet, as well as a quartet state. This coupling facilitates…
We propose a novel approach for modeling chemical reactions within the particle-based Fokker-Planck framework for gas flow simulations which conserves mass, momentum, and energy while retaining the performance advantages of the…
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…