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Technology companies have been leading the way to a renewable energy transformation, by investing in renewable energy sources to reduce the carbon footprint of their datacenters. In addition to helping build new solar and wind farms,…
Single-atom catalysts are considered as a promising method for efficient energy conversion, owing to their advantages of high atom utilization and low catalyst cost. However, finding a stable two-dimensional structure and high hydrogen…
Transition-metal complexes (TMCs) are promising photosensitizers for Type~I photodynamic therapy (PDT), where electron-transfer processes can generate reactive oxygen species under hypoxic conditions. Yet identifying candidates with the…
Developing efficient and accurate algorithms for chemistry integration is a challenging task due to its strong stiffness and high dimensionality. The current work presents a deep learning-based numerical method called DeepCombustion0.0 to…
MXenes with versatile chemistry and superior electrical conductivity are prevalent candidate materials for energy storage and catalysts. Inspired by recent experiments of hybridizing MXenes with carbon materials, here we theoretically…
As the particle physics community needs higher and higher precisions in order to test our current model of the subatomic world, larger and larger datasets are necessary. With upgrades scheduled for the detectors of colliding-beam…
High-energy physics data analysis relies heavily on the comparison between experimental and simulated data as stressed lately by the Higgs search at LHC and the recent identification of a Higgs-like new boson. The first link in the full…
The recent boom in computational chemistry has enabled several projects aimed at discovering useful materials or catalysts. We acknowledge and address two recurring issues in the field of computational catalyst discovery. First, calculating…
Hydrogen is a promising energy carrier for replacing fossil fuels, and hydrogen production via hydrogen evolution reaction (HER) is an environmentally friendly option if electrocatalysts with low overpotentials and long-term stability are…
District heating (DH) systems play a pivotal role in decarbonizing the building sector's heat supply. While innovative low-exergy DH and cooling systems are increasingly adopted in new developments, the transformation of existing DH systems…
Photocatalytic water splitting has emerged as a sustainable pathway for hydrogen production, leveraging sunlight to drive chemical reactions. This review explores the integration of density functional theory (DFT) with machine learning (ML)…
Most refrigerants currently used in air-conditioning systems, such as hydrofluorocarbons, are potent greenhouse gases and are being phased down. Large-scale molecular screening has been applied to the search for alternatives, but in…
Upcoming 21cm surveys will map the spatial distribution of cosmic neutral hydrogen (HI) over very large cosmological volumes. In order to maximize the scientific return of these surveys, accurate theoretical predictions are needed.…
Although hydrogen generation by water electrolysis is the cheapest of all other available sources, water splitting still occurs with sluggish kinetics. It is a challenging barrier for H2 production on a large scale. Moreover, research is…
The compositional and structural flexibility of functionalised two-dimensional metal carbonitrides or MXenes has been exploited through a combinatorial search for new materials that can act as catalysts for photo-assisted water splitting by…
Accurately estimating high-resolution carbon emissions is crucial for effective emission governance and mitigation planning. While conventional methods for precise carbon accounting are hindered by substantial data collection efforts, the…
Critical to the development of improved solid oxide fuel cell (SOFC) technology are novel compounds with high oxygen reduction reaction (ORR) catalytic activity and robust stability under cathode operating conditions. Approximately 2145…
Chemical activation of the intrinsically inert basal planes of transition metal dichalcogenides (TMDs) is crucial for developing high-efficiency electrocatalysts for energy technology applications. Here we report the discovery of an…
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.…
NiFe oxyhydroxide is one of the most promising oxygen evolution reaction (OER) catalysts for renewable hydrogen production, and deciphering the identity and reactivity of the oxygen intermediates on its surface is a key challenge but is…