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Angewandte Chemie (International Ed. in English)|October 1, 2011
CO oxidation as a prototypical reaction for heterogeneous processesHans-Joachim Freund, Gerard Meijer, Matthias Scheffler, et al.Physical Review Letters|August 29, 2014
Adsorption geometry determination of single molecules by atomic force microscopyBruno Schuler, Wei Liu, Alexandre Tkatchenko, et al.Journal of Chemical Theory and Computation|May 5, 2018
Quantitative Prediction of Optical Absorption in Molecular Solids from an Optimally Tuned Screened Range-Separated Hybrid FunctionalArun K Manna, Sivan Refaely-Abramson, Anthony M Reilly, et al.Science Advances|April 22, 2026
Accurate density functional theory for noncovalent interactions in charged systemsHeng Zhao, Balázs D Lőrincz, Tobias Henkes, et al.Journal of the American Chemical Society|February 20, 2024
Materials Genes of CO2 Hydrogenation on Supported Cobalt Catalysts: An Artificial Intelligence Approach Integrating Theoretical and Experimental DataRay Miyazaki, Kendra S Belthle, Harun Tüysüz, et al.Clinical Pharmacokinetics|May 11, 2011
Clinical pharmacokinetics of tyrosine kinase inhibitors: focus on 4-anilinoquinazolinesMatthias Scheffler, Paola Di Gion, Oxana Doroshyenko, et al.Nature Communications|April 5, 2020
From quantum to continuum mechanics in the delamination of atomically-thin layers from substratesPaul Hauseux, Thanh-Tung Nguyen, Alberto Ambrosetti, et al.Chemical Science|October 13, 2023
"Freedom of design" in chemical compound space: towards rational in silico design of molecules with targeted quantum-mechanical propertiesLeonardo Medrano Sandonas, Johannes Hoja, Brian G Ernst, et al.Scientific Data|February 3, 2021
QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic moleculesJohannes Hoja, Leonardo Medrano Sandonas, Brian G Ernst, et al.Chemical Reviews|July 7, 2021
Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical SystemsJohn A Keith, Valentin Vassilev-Galindo, Bingqing Cheng, et al.Pageof 37