The Genesis of Molecular Volcano Plots

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Biomass, especially lignin, is an attractive potential source for chemicals and fuels currently derived from petroleum. The valorisation of lignin is challenging due to its complex structure and the harsh conditions required for depolymerisation. Sub-nanom ...

Iron-exchanged zeolites are industrial heterogeneous catalysts deployed to remediate anthropogenic emissions of both nitrous oxide (N2O) and nitrogen oxides (NOx = NO + NO2). Despite the extensive scientific attention received, limited knowledge is availab ...

The spatially resolved identification of active sites on the heterogeneous catalyst surface is an essential step toward directly visualizing a catalytic reaction with atomic scale. To date, ferrous centers on platinum group metals have shown promising pote ...

The constant urge to construct new molecules in an economical and sustainable fashion led to the development of numerous metal-catalyzed transformations. Organocatalysts consisting of abundant and more sustainable elements offer an elegant solution to over ...

In contrast to the well-studied 1-vinylcyclobu- tanols, the reactivity of 3-vinylazetidin-3-ols 1 and 3- vinyloxetan-3-ols 2 under transition metal catalysis remains largely unexplored. We report herein their unique reactivity under dual palladium and acid ...

Molecular volcano plots, which facilitate the rapid prediction of the activity and selectivity of prospective catalysts, have emerged as powerful tools for computational catalysis. Here, we integrate microkinetic modeling into the volcano plot framework to ...

Frustrated Lewis pairs (FLPs), featuring reactive combinations of Lewis acids and Lewis bases, have been utilized for myriad metal-free homogeneous catalytic processes. Immobilizing the active Lewis sites to a solid support, especially to porous scaffolds, ...

The generation of synthetic patient data that reflect the statistical properties of real data plays a fundamental role in today’s world because of its potential to (i) be enable proprietary data access for statistical and research purposes and (ii) increas ...

Renewable energy sources offer a promising solution for mitigating sustainability and CO2 emissions-related issues due to their vast energy generation capacity. They enable hydrogen production via water electrolysis, as well as carbon capture and utilizati ...

A hybrid photothermal catalytic system, which combines both the photochemical (light) and thermal (heat) activation pathways over a bifunctional catalyst, has demonstrated remarkable levels of reaction activity and selectivity when compared with individual ...

High-entropy alloys (HEAs), containing several metallic elements in near-equimolar proportions, have long been of interest for their unique mechanical properties. More recently, they have emerged as a promising platform for the development of novel heterog ...

Pt(II)-based molecular catalysts stand as a prototypical system in hydrogen evolution reactions (HER) owing to their consistently elevated activity levels. Their integration into heterogeneous systems thus provides an ideal platform to develop catalytic ma ...

Traditional example-based learning methods are often limited by static, expert-created content. Hence, they face challenges in scalability, engagement, and effectiveness, as some learners might struggle to relate to the examples or find them relevant. To a ...

Herein we report a platinum-catalyzed isomerization of cyclopropenes to 1,3-dienes. Diverse dienylated alcohols were obtained in 42-98 % yield. The synthetic potential of the products was demonstrated by their use in Diels-Alder cycloadditions with various ...

Modern neuroscience research is generating increasingly large datasets, from recording thousands of neurons over long timescales to behavioral recordings of animals spanning weeks, months, or even years. Despite a great variety in recording setups and expe ...

A range of behavioral and contextual factors, including eating and drinking behavior, mood, social context, and other daily activities, can significantly impact an individual's quality of life and overall well-being. Therefore, inferring everyday life aspe ...

One of the primary causes of non-uniform snowfall deposition on the ground in mountainous regions is the preferential deposition of snow, which results from the interaction of near-surface winds with topography and snow particles. However, producing high-r ...

Coffee production serves as an important source of income for millions of farmers across many tropical countries. Given the scale of the production, accurate and up-to-date maps of coffee plantations are needed to detect, monitor, and mitigate potential ne ...

In light of the challenges posed by climate change and the goals of the Paris Agreement, electricity generation is shifting to a more renewable and decentralized pattern, while the operation of systems like buildings is increasingly electrified. This calls ...

In this work, we tackle the task of estimating the 6D pose of an object from point cloud data. While recent learning-based approaches have shown remarkable success on synthetic datasets, we have observed them to fail in the presence of real-world data. We ...

The Genesis of Molecular Volcano Plots

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Heterogeneous catalysts derived from metal-NHC precursors

The simultaneous Selective Catalytic Reduction of N2O and NO over Fe-exchanged zeolites

Probing Catalytic Sites and Adsorbate Spillover on Ultrathin FeO2-x Film on Ir(111) during CO Oxidation

New Applications of 1,3,2-Diazaphospholenes in Catalysis

Arylative Ring Expansion of 3-Vinylazetidin-3-Ols and 3-Vinyloxetan-3-Ols to Dihydrofurans by Dual Palladium and Acid Catalysis

Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions

Engineering Frustrated Lewis Pair Active Sites in Porous Organic Scaffolds for Catalytic CO2 Hydrogenation

Generative models for synthetic data generation: application to pharmacokinetic/pharmacodynamic data

Tailoring nanocatalysts and reaction interfaces for water- and CO2-electrolysis

Heterogeneous catalysis via light-heat dual activation: A path to the breakthrough in C1 chemistry

Surface segregation in high-entropy alloys from alchemical machine learning

Photogeneration of Hydrogen: Insights from a Pt(II)-Complex Incorporated into a Covalent Organic Framework

GELEX: Generative AI-Hybrid System for Example-Based Learning

Platinum-Catalyzed Isomerization of Cyclopropenes to 1,3-Dienes

Robust machine learning for neuroscientific inference

Generalization and Personalization of Machine Learning for Multimodal Mobile Sensing in Everyday Life

Snowfall deposition in mountainous terrain: a statistical downscaling scheme from high-resolution model data on simulated topographies

Semantic Segmentation of Coffee Plantations from Sentinel-2 Time Series

Quantifying the Unknown: Data-Driven Approaches and Applications in Energy Systems

Match Normalization: Learning-Based Point Cloud Registration for 6D Object Pose Estimation in the Real World