Related papers: Potential-Programmed Operando Ensembles Govern Nit…
In order to study electron-transfer mediated chemical processes on a metal surface, one requires not one but two potential energy surfaces (one ground state and one excited state) as in Marcus theory. In this letter, we report that a novel,…
This paper introduces WhereWulff, a semi-autonomous workflow for modeling the reactivity of catalyst surfaces. The workflow begins with a bulk optimization task that takes an initial bulk structure, and returns the optimized bulk geometry…
We report a multiscale modeling study for charged cylindrical nanopores using three modeling levels that include (1) an all-atom explicit-water model studied with molecular dynamics (MD), and reduced models with implicit water containing…
We present results for the thrust distribution in the electron positron annihilation to the three jet process at NNLO in the perturbative conformal window of QCD, as a function of the number of flavors $N_f$. Given the existence of an…
This paper presents synthesis methods and multifunctional properties of porous Co3O4 nanoplatelets and nanowires. Surprisingly, significantly superior Li-ion battery performance compared to other cathode materials is exhibited in the same…
Ammonia is one of the most widely observed molecules in space, and many observations are able to resolve the hyperfine structure due to the electric quadrupole moment of the nitrogen nucleus. The observed spectra often display anomalies in…
Photoelectrocatalytic (PEC) reduction of N2 to ammonia (NH3) is emerging as the potential alternative to overcome the standard Haber-Bosch approach. In this communication, solar N2 reduction was demonstrated with molybdenum carbide (Mo2C)…
We have developed multi-dimensional constrained covariant density functional theories (MDC-CDFT) for finite nuclei in which the shape degrees of freedom \beta_{\lambda\mu} with even \mu, e.g., \beta_{20}, \beta_{22}, \beta_{30}, \beta_{32},…
In this study, we address the significant challenge of overcoming limitations in catalytic efficiency for the oxygen evolution reaction (OER). The current linear scaling relationships hinder the optimization of electrocatalytic performance.…
The traditional approach to nuclear physics encodes phase shift information in a nucleon-nucleon (NN) potential, producing a nucleon-level interaction that captures the sub-GeV consequences of QCD. A further reduction to the nuclear scale…
We develop the multi-scale ab-initio scheme for correlated electrons (MACE) for transitionmetal-oxide heterostructures, and determine the parameters of the low-energy effective model. By separating Ti t2g bands near the Fermi level from the…
Mu2e and COMET will search for electrons produced via the neutrinoless conversion of stopped muons bound in 1s atomic orbits of $^{27}$Al, improving existing limits on charged lepton flavor violation (CLFV) by roughly four orders of…
Dynamical systems for kinetic energy harvesting have recently been designed that use nonlinear mechanical resonators and corresponding transducers to create electrical output. Nonlinearities are important for providing a broadband input…
Alloy nanocatalysts have found broad applications ranging from fuel cells to catalytic converters and hydrogenation reactions. Despite extensive studies, identifying the active sites of nanocatalysts remains a major challenge due to the…
Heterogeneous nucleation on catalytic surfaces plunged into a fluid is described through a stochastic model. To generate this non-equilibrium process we assume that the turn on of a electrostatic potential triggers a complex dynamics that…
Adams Bridge, a hardware accelerator for ML-DSA and ML-KEM designed for the Caliptra root of trust, masks 1 of its Inverse Number Theoretic Transform (INTT) layers and relies on shuffling for the remainder, claiming per-butterfly…
The development of accurate methods for determining how alloy surfaces spontaneously restructure under reactive and corrosive environments is a key, long-standing, grand challenge in materials science. Current oxidation models, such as…
Current memcapacitor implementations typically demand complex fabrication processes or depend on organic materials exhibiting poor environmental stability and reproducibility. Here, we demonstrate memcapacitor structures utilizing a quasi…
A model for impedance of a PEM fuel cell cathode catalyst layer under simultaneous application of potential and oxygen concentration perturbations is developed and solved. The resulting expression demonstrates dramatic lowering of the layer…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…