Related papers: Unified Mapping of Multi-Site Electrocatalytic Act…
Considerable efforts have been recently devoted to combining ultracold atoms and nanophotonic devices to obtain not only better scalability and figures of merit than in free-space implementations, but also new paradigms for atom-photon…
A theoretical framework is proposed for an energy decomposition scheme along the reaction coordinate, in which the ensemble average of the potential energy weighted with reactive flux intensity is decomposed into energy components at the…
We present a kinetic energy tensor that unifies a scalar kinetic energy density commonly used in meta-Generalized Gradient Approximation functionals and the vorticity density that appears in paramagnetic current-density-functional theory.…
The development of material acceleration platforms in battery research requires integrating complementary techniques and correlating heterogeneous experimental datasets. Here, this challenge is tackled in a large-scale multimodal program…
Single-atom metal alloy catalysts (SAACs) have recently become a very active new frontier in catalysis research. The simultaneous optimization of both facile dissociation of reactants and a balanced strength of intermediates' binding make…
The conversion of $\mathrm{CO_2}$ to value-added compounds is an important part of the effort to store and reuse atmospheric $\mathrm{CO_2}$ emissions. Here we focus on $\mathrm{CO_2}$ hydrogenation over so-called inverse catalysts:…
A quantitative descriptor of local atomic environments is often required for the analysis of atomistic data. Descriptors of the local atomic environment ideally provide physically and chemically intuitive insight. This requires descriptors…
Doublon-holon dynamics is investigated in a pumped one-dimensional Hubbard model with a staggered on?site Coulomb interaction at half-filling. When the system parameters are set to be in the Mott insulating regime the equilibrium sublattice…
The study of rare events is one of the major challenges in atomistic simulations, and several enhanced sampling methods towards its solution have been proposed. Recently, it has been suggested that the use of the committor, which provides a…
Inter-site interactions between single atom catalysts (SACs) in the high loading regime are critical to tuning the catalytic performance. However, the understanding on such interactions and their distance dependent effects remains elusive,…
In Si/SiGe heterostructures, the low-lying excited valley state seriously limit operability and scalability of electron spin qubits. For characterizing and understanding the local variations in valley splitting, fast probing methods with…
We characterize the optical response of a three-level atom subjected to an incoherent pump and continuously illuminated with a weak, quasi-resonant probe field. To this end, we apply a wavefunction approach based on QED Hamiltonian…
Unraveling a descriptor that is correlated with catalytic reactivity is essential for fast screening for the optimal catalysts for a given catalytic reaction. Herein, we propose bond-derived orbitalwise coordination number…
The use of highly sensitive pixelated direct detectors has dramatically improved the performance of high energy instrumentation such as transmission electron microscopy. Here, we describe a recently developed monolithic active pixel sensor…
We present a general method for incorporating the electromagnetic interaction into descriptions of hadronic processes based on four-dimensional scattering integral equations. The method involves the idea of gauging the scattering equations…
A heterogeneous medium of constituents with vastly different mechanical properties, whose inhomogeneities are in close proximity to each other, is considered. The gradient of the solution to the corresponding problem exhibits singular…
Simulating charged many-body systems has been a computational demanding task due to the long-range nature of electrostatic interaction. For the multi-scale model of electrolytes which combines the strengths of atomistic/continuum…
Electrocatalysis provides an avenue for transitioning the global energy dependence from fossil fuels to renewable energy sources. While electrocatalytic reactions are being used for several decades, recently, there is a growing interest for…
The illumination of catalytic surfaces with a continuous or pulsed stream of photons dynamically modulates surface chemistry for faster rates, higher conversion, or product selectivity control. To establish fundamental principles of dynamic…
Heterogeneous gas and solid catalyst reactions occur at the atomic level, and understanding and controlling complex catalytic reactions at this level is crucial for the development of improved processes and materials. There are postulations…