Related papers: Electrostatic forces from reactive molecular orbit…
We investigate a system composed of an ensemble of room temperature rare-earth ions embedded in a bulk crystal, intrinsically coupled to internal strain via their sensitivity to the surrounding crystal field. We evidence the generation of a…
Sliding ferroelectrics, which exhibit out-of-plane polarization arising from specific stacking rather than conventional ionic displacements, are new types of ferroelectrics whose underdeveloped physics needs to be explored. Here, we…
Frontier orbitals, i.e., the highest occupied and lowest unoccupied orbitals of a molecule, generally determine molecular properties, such as chemical bonding and reactivities. Consequently, there has been a lot of interest in measuring…
Metal-Organic frameworks (MOFs) are promising candidates for advanced photocatalytically active materials. These porous crystalline compounds have large active surface areas and structural tunability and are thus highly competitive with…
We carry out a detailed study of the role of electronic interaction on $p$ oxygen orbitals in a Mott insulator oxide (UO$_2$) and a charge transfer oxide (TiO$_2$). First, we calculate values of effective interactions \Uff, \Upp{} and…
A comprehensive understanding of the electrode-electrolyte interface in energy conversion systems remains challenging due to the complex and multifaceted nature of interfacial processes. This complexity hinders the development of more…
The interactions between charge and orbitally ordered $d$-electrons are important in many transition metal oxides. We propose an effective energy model for such interactions, parameterized with DFT+U calculations, so that energy…
Nuclear quantum effects play critical roles in a variety of molecular processes, especially in systems that contain hydrogen and other light nuclei, such as water. For water at ambient conditions, nuclear quantum effects are often…
Quantum-state-controlled reactivity is a long-standing goal in the field of physical chemistry. In this work, we explore the vibrational-state-dependent behavior of the ion-molecule reaction between O2+ in distinct vibrational states and…
Capture, selective collection and flight manipulation of airborne particulate are three important functional requirements in various actively growing aerosol technology applications. Aerodynamic drag, particle inertia and dielectrophoretic…
Metal-organic frameworks (MOFs) are an attractive substrate for catalytic reactions due to the high area density of reaction sites and the ability to tailor an array of material attributes. This study focuses on a thermally stable…
By means of quantum mechanics and quantum electrodynamics applied to coupled harmonic Drude oscillators, we study the interaction between two neutral atoms or molecules subject to a uniform static electric field. Our focus is to understand…
Recent theoretical studies have explored how ultra-strong light--matter coupling can be used as a handle to control chemical transformations. {\em Ab initio} cavity quantum electrodynamics (QED) calculations demonstrate that large changes…
The relationship between the shape of a molecule and its chemical reactivity is a central tenet in chemistry. However, the influence of the molecular geometry on reactivity can be subtle and result from several opposing effects. Using a…
Electronic polarization and dispersion are decisive actors in determining interaction energies between molecules. These interactions have a particularly profound effect on excitation energies of molecules in complex environments, especially…
Rydberg excited states of molecules pose a challenge for electronic structure calculations because of their highly diffuse electron distribution. Even large and elaborate atomic basis sets tend to underrepresent the long-range tail, overly…
The control and observation of reactants forming a chemical bond at the single-molecule level is a longstanding challenge in quantum physics and chemistry. Using a single CO molecule adsorbed at the apex of an atomic force microscope tip…
Direct experimental access to orbital states in strongly correlated materials remains a major challenge, despite their central role in driving coupled structural and magnetic phase transitions. In systems where electronic correlations,…
Proteins change their charge state through protonation and redox reactions as well as through binding charged ligands. The free energy of these reactions are dominated by solvation and electrostatic energies and modulated by protein…
The dynamics of a chemical reaction network (CRN) is often modelled under the assumption of mass action kinetics by a system of ordinary differential equations (ODEs) with polynomial right-hand sides that describe the time evolution of…