化学物理
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,…
Effective regulation of the morphology of transition metal spinel structures is crucial for creating efficient and stable bifunctional catalysts for electrocatalysis of water. In this work, micro-flower NiCo2O4 (F-NCO) assembled by…
Recent first-principle calculations unveiled a distinctive dynamic behavior in water molecule rotation during the melting process of highly confined water, indicating a notable time-scale separation in diffusion. In this short paper, we…
The dynamics for molecule formation, relaxation, diffusion, and desorption on amorphous solid water is studied in a quantitative fashion. We aim at characterizing, at a quantitative level, the formation probability, stabilization, energy…
Alchemical transformations showed that perturbation theory can be applied also to changes in the atomic nuclear charges of a molecule. The alchemical path that connects two different chemical species involves the conceptualization of a…
Next-generation low-cost semiconductors such as halide perovskites exhibit optoelectronic properties dominated by nanoscale variations in their structure, composition and photophysics. While microscopy provides a proxy for ultimate device…
Nanostructured catalysts have attracted the increased attention for biomass conversion into high-valued chemicals due to the rapid depletion of fossil resources and increasingly severe environmental issues. Supercritical carbon dioxide…
Developing a green and cost-effective catalytic system for the selective oxidation of biomass-derived alcohols is vital for the sustainable synthesis of fine chemicals. Herein, highly dispersed subnanometric amorphous CoOx clusters in…
Rational design and green synthesis of low-cost and robust catalysts efficient for the selective oxidation of various alcohols are full of challenges. Herein, we report a fast and solvent-free arc-melting (AM) method to controllably…
Tautomers are ubiquitous throughout chemistry, and typically considered inseparable in solution. Yet (bio)chemical activity is highly tautomer specific, with common examples being the amino and nucleic acids. While tautomers exist in an…
Electrocatalytic hydrogenation of nitrobenzene (Ph-NO2) reaction (EHNR) has been considered as a potential alternative to the traditional thermocatalytic process in the production of high-value aniline (Ph-NH2). However, due to the absence…
The hydrodeoxygenation (HDO) of lignin-derived feedstocks into value-added chemicals with high efficiency and selectivity is desirable for the utilization of biomass resource. The complex oxygen-containing groups of lignin-derived substance…
Iron-based molybdenum disulfide (Fe-MoS$_2$) has emerged as a Fenton-like catalyst for the highly efficient degradation of antibiotics, but the structure-activity relationship remains elusive. Herein, garland-like MIL-101(Fe)/MoS$_2$…
The localized active space self consistent field (LASSCF) method factorizes a complete active space (CAS) wave function into an antisymmetrized product of localized active space wave function fragments. Correlation between fragments is then…
Advanced generative model (e.g., diffusion model) derived from simplified continuity assumptions of data distribution, though showing promising progress, has been difficult to apply directly to geometry generation applications due to the…
Montmorillonite-based barriers are key elements of the engineered barrier systems (EBS) in geological disposal facilities (GDF). Their performance at temperatures above 100 {\deg}C is not sufficiently understood to assess the possibility of…
Redox potentials of electron transfer reactions are of fundamental importance for the performance and description of electrochemical devices. Despite decades of research, accurate computational predictions for the redox potential of even…
Simulations of chemical reaction probabilities in gas surface dynamics require the calculation of ensemble averages over many tens of thousands of reaction events to predict dynamical observables that can be compared to experiments. At the…
X-ray Photoelectron Spectroscopy (XPS) is generally used for chemical analysis of surfaces and interfaces. This method involves the analysis of changes in binding energies and peak shapes of elements under consideration. It is also possible…
Triplet excited state generation plays a pivotal role in photosensitizers, however the reliance on transition metals and heavy atoms can limit the utility of these systems. In this study, we demonstrate that an interplay of competing…