Active discovery of organic semiconductors

Christian Künkel, Johannes T. Margraf, Ke Chen, +2

Nature Communications

Photocatalytic Co‐Reduction of N₂ and CO₂ with CeO₂ Catalyst for Urea Synthesis

Shuyi Yang, Wensheng Zhang, Guoliang Pan, +7

Angewandte Chemie International Edition

Subgroup Discovery Points to the Prominent Role of Charge Transfer in Breaking Nitrogen Scaling Relations at Single-Atom Catalysts on VS₂

Haobo Li, Yunxia Liu, Ke Chen, +3

ACS Catalysis

EngineeringCharge TransferSubgroup Discovery PointsComputational ChemistryChemistry +14

Platinum based high entropy alloy oxygen reduction electrocatalysts for proton exchange membrane fuel cells

Jianhua Shen, Zhiwei Hu, Ke Chen, +3

Materials Today Nano

Materials ScienceOxygen Reduction ReactionChemical EngineeringEngineeringEnergy Conversion +5

Photocatalytic C–N coupling towards urea synthesis with a palladium-supported CeO₂ catalyst

Shuyi Yang, Jiayi Deng, Jiaying Chen, +7

Catalysis Science & Technology

Materials ScienceChemical EngineeringEngineeringPhotoredox ProcessPhotochemistry +9

Reorganization energies of flexible organic molecules as a challenging target for machine learning enhanced virtual screening

Ke Chen, Christian Künkel, Karsten Reuter, +1

Digital Discovery

EngineeringMachine LearningMolecular BiologyComputational ChemistryChemistry +14

Benchmarking of Small Molecule Feature Representations for hERG, Nav1.5, and Cav1.2 Cardiotoxicity Prediction

Issar Arab, Kristof Egghe, Kris Laukens, +3

Journal of Chemical Information and Modeling

Cardiac MuscleEngineeringMolecular BiologySystem PharmacologySystems Pharmacology +25

Physics-inspired machine learning of localized intensive properties

Ke Chen, Christian Künkel, Bingqing Cheng, +2

Chemical Science

EngineeringMachine LearningComputational ChemistryChemistryMolecular Computing +18

Optimal build-operate-transfer road contracts under information asymmetry and uncertainty

Shasha Shi, Yafeng Yin, Qingxian An, +1

Transportation Research Part B Methodological

Mathematical ProgrammingEngineeringRoute PlanningBusinessInformation Asymmetry +8

Directed evolution of cytochrome P450DA hydroxylase activity for stereoselective biohydroxylation

Nan‐Wei Wan, Haibo Cui, Ling Zhao, +7

Catalysis Science & Technology