Related papers: Unified Mapping of Multi-Site Electrocatalytic Act…
Understanding the impact of extractant functionalization in solvent extraction is essential to guide the development of better separations processes. Traditionally, computational extractant design uses electronic structure calculations to…
Although significant insights have been obtained into chemical and physical properties that govern to the performance of catalysts in traditional thermal processes, the work on electro-, photo-, or plasma-catalytic approaches has been…
In the last decade, the atomically focused beam of a scanning transmission electron microscope (STEM) was shown to induce a broad set of transformations of material structure, open pathways for probing atomic-scale reactions and…
We present analytic gradients and derivative couplings for the simplest possible multireference configuration interaction method, CIS-1D, an electronic structure ansatz that includes all single excitations and one lone double excitation on…
Adsorption sites of molecules critically determine the electric/photonic properties and its stability of heterogeneous molecule-metal interfaces. Then, selectivity of adsorption site is essential for development of the fields including…
In order to better understand the occurrence of phase transitions, we adopt an approach based on the study of energy landscapes: The relation between stationary points of the potential energy landscape of a classical many-particle system…
Compton scattering is one of the dominant interaction processes in germanium for photons with an energy of around two MeV. If a photon scatters only once inside a germanium detector, the resulting event contains only one electron which…
(Photo)electrocatalysts capture sunlight and use it to drive chemical reactions such as water splitting to produce H2. A major factor limiting photocatalyst development is their large heterogeneity which spatially modulates reactivity and…
Electrocatalytic CO$_2$RR is an interfacial process, involving a minimum of three phases at the contact point of gaseous CO$_2$ with the electrodic surface and the liquid electrolyte. As a consequence, surface chemistry at composite…
Descriptors are physically-inspired schemes for representing atomistic systems that play a central role in the construction of models of potential energy surfaces. Although physical intuition can be flexibly encoded into descriptor schemes,…
Local feature extraction remains an active research area due to the advances in fields such as SLAM, 3D reconstructions, or AR applications. The success in these applications relies on the performance of the feature detector and descriptor.…
Perovskite oxides are promising catalysts for oxygen evolution reaction (OER), yet the huge chemical space remains largely unexplored due to the lack of effective approaches. Here, we report the distilling of accurate descriptors from…
We introduce a unified statistical framework for quantifying system-environment coupling by treating the interaction energy $V_\mathcal{SE}$ as a stochastic variable. Using a reference-particle decomposition, we derive exact, closed-form…
We present a scattering approach for the study of the transport and thermodynamics of quantum systems strongly coupled to their thermal environment(s). This formalism recovers the standard non-equilibrium Green's function expressions for…
Enhanced sampling techniques have become an essential tool in computational chemistry and physics, where they are applied to sample activated processes that occur on a time scale that is inaccessible to conventional simulations. Despite…
We study a two-level dissipative non-equilibrium bosonic Rydberg system in an optical lattice, where multiple atoms can occupy a single site. The system is treated using two different approaches: solution of the master equation using a…
Transforming CO$_2$ into methanol represents a crucial step towards closing the carbon cycle, with thermoreduction technology nearing industrial application. However, obtaining high methanol yields and ensuring the stability of…
A study by infrared spectroscopy of the physisorbed region of catalysis demonstrated that the intermediates of catalysis exist on the surface as a two dimensional gas. Data in the Atomic Energy Level tables show that of the thousands of…
The increasing complexity of energy systems due to sector coupling and decarbonization calls for unified modeling frameworks that capture the physical and structural interactions between electricity, gas, and heat networks. This paper…
High-entropy alloys are widely modeled as homogeneously mixed surfaces, yet the validity of this assumption for catalytic prediction remains unclear. Here, we reproduce high-throughput experimental measurements using thermodynamic…