Chemical Physics
We present a protocol for computing core-ionisation energies for molecules, which is essential for reproducing X-Ray photoelectron spectroscopy experiments. The electronic structure of both the ground state and the core-ionised states are…
The Bethe-Salpeter equation (BSE) combined with the Green's function GW method has successfully transformed into a robust computational tool to describe light-matter interactions and excitation spectra for molecules, solids, and materials…
Many electronic structure methods rely on the minimization of the energy of the system with respect to the one-body reduced density matrix (1-RDM). To formulate a minimization algorithm, the 1-RDM is often expressed in terms of its…
In recent years, rapid progress has been made in solid-state lithium batteries. Among various technologies, coating the surface of electrodes or electrolytes has proven to be an effective method to enhance interfacial stability and improve…
The use of machine learning (ML) algorithms in molecular simulations has become commonplace in recent years. There now exists, for instance, a multitude of ML force field algorithms that have enabled simulations approaching ab initio level…
Dissolution of CO$_2$ in water followed by the subsequent hydrolysis reactions is of great importance to the global carbon cycle, and carbon capture and storage. Despite enormous previous studies, the reactions are still not fully…
Despite their high accuracy, standard coupled cluster models cannot be used for nonadiabatic molecular dynamics simulations because they yield unphysical complex excitation energies at conical intersections between same-symmetry excited…
Accessing coherences is key to fully understand and control ultrafast dynamics of complex quantum systems like molecules. Most photochemical processes are mediated by conical intersections (CIs), which generate coherences between electronic…
Lipid nanoparticles (LNPs) are precisely engineered drug delivery carriers commonly produced through controlled mixing processes, such as nanoprecipitation. Since their delivery efficacy greatly depends on particle size, numerous studies…
Accurate vibrational spectra are essential for understanding how molecules behave, yet their computation remains challenging and benchmark data to reliably compare different methods are sparse. Here, we present high-accuracy eigenstate…
The application of the standard quasi-steady-state approximation to the Michaelis--Menten reaction mechanism is a textbook example of biochemical model reduction, derived using singular perturbation theory. However, determining the specific…
Material surface - analyte interactions play important roles in numerous processes including gas sensing. However, the effects of topological polar surface area (TPSA) of analytes on surface interactions during gas sensing have been so far…
Open-shell non-rigid molecular systems exhibiting an internal rotation are likely candidates for a coupling between the spin angular momentum of the unpaired electron and the torsional motion. This electron spin-torsion coupling lacked both…
Incorporating nuclear quantum effects into nonadiabatic dynamics remains a significant challenge. Herein we introduce new nonadiabatic dynamics approaches based on the recently developed constrained nuclear-electronic orbital (CNEO) theory.…
Corrosion in concrete prevents in-situ observation, necessitating models to provide insight into the local reaction currents. We present a computational method for predicting corrosion rates of reinforcements within concrete under natural…
We propose an end-to-end integrated strategy to produce highly accurate quantum chemistry (QC) synthetic datasets (energies and forces) aimed at deriving Foundation Machine Learning models for molecular simulation. Starting from Density…
We investigated the ultrafast structural dynamics of cyclobutanone following photoexcitation at $\lambda=200$ nm using gas-phase megaelectronvolt ultrafast electron diffraction. Our investigation complements the simulation studies of the…
The Ziegler-Rauk-Baerends multiplet sum method (MSM) assumes that density-functional theory (DFT) provides a good description of states dominated by a single determinant. It then uses symmetry to add static correlation to DFT. In our…
Building on our recent study [https://doi.org/10.1021/acs.jpclett.3c02052, J. Phys. Chem. Lett. 14, 8780 (2023)], we explore the generalization of the ground-state Kohn-Sham (KS) formalism of density-functional theory (DFT) to the (singlet)…
The Bethe-Salpeter equation has been extensively employed to compute the two-body electron-hole propagator and its poles which correspond to the neutral excitation energies of the system. Through a different time-ordering, the two-body…