Related papers: Unified Mapping of Multi-Site Electrocatalytic Act…
The mechanistic underpinnings of asymmetric catalysis at atomic levels provide shortcuts for developing the potential value of chiral catalysts beyond the current state-of-the-art. In the enantioselective redox transformations, the present…
We model cyclic voltammetry experiments on supported lipid films where a non-trivial dependence of the capacitance on the applied voltage is observed. Previously, based on a mean-field treatment of the Flory-Huggins type, under the…
Construction sites are challenging environments for autonomous systems due to their unstructured nature and the presence of dynamic actors, such as workers and machinery. This work presents a comprehensive panoptic scene understanding…
One of the great challenges of electronic structure theory is the quest for the exact functional of density functional theory. Its existence is proven, but it is a complicated multivariable functional that is almost impossible to…
Establishing a mapping between nanocatalysts structure and their catalytic properties is essential for efficient design. To this end, we demonstrate the accuracy of a general machine learning framework on a representative and challenging…
Reaction-diffusion systems where transition rates exhibit quenched disorder are common in physical and chemical systems. We study pair reactions on a periodic two-dimensional lattice, including continuous deposition and spontaneous…
Subwavelength atomic arrays are a leading platform for engineering light-matter interactions, enabling near-perfect single-photon mirrors and robust quantum memories based on long-lived dark spin waves. However, a comprehensive theory of…
Density Functional Theory (DFT) calculations have been widely used to predict the activity of catalysts based on the free energies of reaction intermediates. The incorporation of the state of the catalyst surface under the electrochemical…
We applied renormalized singles (RS) in the multireference density functional theory (DFT) to calculate accurate energies of ground and excited states. The multireference DFT approach determines the total energy of the $N$-electron system…
Kinetics of model catalytic processes proceeding on inhomogeneous surfaces is studied. We employ an extended mean-field model that takes into account surface inhomogeneities. The influence of surface diffusion of adsorbent on the kinetics…
The correlation between ex situ electronic conductivity, oxygen vacancy content, flat-band potential (Efb), and the oxygen evolution reaction (OER) activity for a wide range of perovskite compositions are investigated experimentally and…
We derive and implement analytic nuclear gradients and derivative couplings for a constrained Complete Active Space Self-Consistent Field with a small active space designed to model electron or hole transfer. Using a Lagrangian formalism,…
Engineering molecular systems that exhibit complex behavior requires the design of kinetic barriers. For example, an effective catalytic pathway must have a large barrier when the catalyst is absent. While programming such energy barriers…
A new method for constructing a Hamiltonian for configuration interaction calculations with constraints to energies of spherical configurations obtained with energy-density-functional (EDF) methods is presented. This results in a unified…
Characterization of the electronic band structure of solid state materials is routinely performed using photoemission spectroscopy. Recent advancements in short-wavelength light sources and electron detectors give rise to multidimensional…
We have recently developed a position-dependent quantization scheme for describing the ladder and effective photon-number operators associated with the electric field to analyze quantum optical energy transfer in lossy and dispersive…
For surface-mediated processes, such as on-surface synthesis, epitaxial growth and heterogeneous catalysis, a constant slope in the Arrhenius diagram of the corresponding rate of interest against inverse temperature, $\log R$ {\it vs}…
Interfaces play a crucial role in energy transport at the nanoscale. However, direct experimental observations of interfacial thermal conductance across molecular junctions have remained challenging due to the high spatiotemporal resolution…
A common way to analyze electrostatic microelectromechanical systems (MEMS) actuators is to use their energy-displacement landscape. Here, we describe an alternative approach to analyze electrostatic MEMS actuators using their energy-charge…
High electric fields can significantly alter catalytic environments and the resultant chemical processes. Such fields arise naturally in biological systems but can also be artificially induced through localized excitations at nanoscale.…