Chemical Physics
Oxygen resonant inelastic X-ray scattering has become a prominent tool for unveiling the electronic structure of solids, especially redox mechanisms in Li-rich cathode materials. A number of studies have observed a strong absorption feature…
Warm dense matter (WDM) is an active field of research, with applications ranging from astrophysics to inertial confinement fusion. Ionization degree and continuum lowering are important quantities to understand how materials behave under…
The nuclear-electronic orbital (NEO) approach incorporates nuclear quantum effects into quantum chemistry calculations by treating specified nuclei quantum mechanically, equivalently to the electrons. Within the NEO framework, excited…
A first principles machine learning model has been developed aimed at studying the formation of calcium carbonate from aqueous solution using molecular dynamics simulations. The model, dubbed SCAN-ML, reproduces accurately the potential…
We present a new application of the Generator Coordinate Method (GCM) as an electronic structure method for strong electron correlation in molecular systems. We identify spin fluctuations as an important generator coordinate responsible for…
Strong light-matter interactions are gaining importance in controlling the photoswitching behavior of molecules exhibiting bistability. Here, we used the strategy of electronic strong coupling of both the E and Z-isomers of azopyrrole…
In this work, we derive working equations for the Linear Response pair Coupled Cluster Doubles (LR-pCCD) ansatz and its extension to singles (S), LR-pCCD+S. These methods allow us to compute electronic excitation energies and transition…
Orbital relaxation of the core region is a primary source of error in the computation of core ionization and core excitation energies. Recently, Transition-Potential Coupled Cluster (TP-CC) methods have been used to explicitly treat orbital…
The characterization of the electronic structure and chemical states of gases, solids, and liquids can be effectively performed using ambient pressure X-ray photoelectron spectroscopy (AP-XPS). However, the acquisition of electronic and…
We investigate the interplay between electronic screening inside a metal and screening by a polar molecular solvent, focusing on their impact on the charge induced by an ion and the solvent structure at the interface. To that end, we…
Developing cost-effective and high-performance electrodes is critical for advancing hydrogen (H$_2$) production through electrochemical water splitting. In this study, we present a novel electrode design by depositing a $\beta$-MnO$_2$…
Second-generation molecular nanomotors are becoming more popular within the biomedical field and intense research is being conducted to increase their efficiency for light-induced ultrafast photoisomerization. A key requirement for…
An implementation of stochastic resolution of identity (sRI) approximation to CC2 oscillator strengths as well as ground state analytical gradients is presented. The essential 4-index electron repulsion integrals (ERIs) are contracted with…
Artificial intelligence (AI) models remain an emerging strategy to accelerate materials design and development. We demonstrate that convolutional neural network (CNN) models can characterize DNA origami nanostructures employed in…
The chemical behavior of water under extreme pressures and temperatures lies at the heart of processes shaping planetary interiors, influences the deep carbon cycle, and underpins innovative high-temperature, high-pressure synthesis of…
Accurately predicting chemical reaction outcomes and potential byproducts is a fundamental task of modern chemistry, enabling the efficient design of synthetic pathways and driving progress in chemical science. Reaction mechanism, which…
We synthesize MoS$_{2}$ atomic layer flakes at different growth conditions to tailor S-terminated and Mo-terminated edge defect states that are investigated for their ferromagnetic response. We leverage quantum weak measurement principles…
When time-propagating a wave packet representing a molecular system interacting with strong attosecond laser pulses, one needs to use an approach that is capable of describing intricate coupled electronic-nuclear events that require…
The simulation of excited states at low computational cost remains an open challenge for electronic structure (ES) methods. While much attention has been given to orthogonal ES methods, relatively little work has been done to develop…
The kinetic isotope effect (KIE) is essential in various chemical applications from reaction mechanism studies to tritium removal from water. Traditional KIE evaluation relies on experimental measurements or computational approaches like…