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Nature Communications|June 25, 2021
Interactions between large molecules pose a puzzle for reference quantum mechanical methodsYasmine S Al-Hamdani, Péter R Nagy, Andrea Zen, et al.Journal of the American Chemical Society|August 30, 2014
Van der Waals interactions determine selectivity in catalysis by metallic goldJuan Carlos F Rodriguez-Reyes, Cassandra G F Siler, Wei Liu, et al.Communications Chemistry|July 3, 2023
Accurate quantification of the stability of the perylene-tetracarboxylic dianhydride on Au(111) molecule-surface interfaceVictor G Ruiz, Christian Wagner, Friedrich Maaß, et al.Physical Review Letters|August 1, 2015
Quantitative Prediction of Molecular Adsorption: Structure and Binding of Benzene on Coinage MetalsWei Liu, Friedrich Maaß, Martin Willenbockel, et al.Chemical Reviews|March 11, 2021
Machine Learning Force FieldsOliver T Unke, Stefan Chmiela, Huziel E Sauceda, et al.Nature Communications|November 27, 2014
Non-additivity of molecule-surface van der Waals potentials from force measurementsChristian Wagner, Norman Fournier, Victor G Ruiz, et al.The Journal of Physical Chemistry Letters|August 20, 2015
Toward Low-Temperature Dehydrogenation Catalysis: Isophorone Adsorbed on Pd(111)Wei Liu, Aditya Savara, Xinguo Ren, et al.The Journal of Chemical Physics|June 4, 2020
TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte CarloKousuke Nakano, Claudio Attaccalite, Matteo Barborini, et al.Journal of Chemical Theory and Computation|November 20, 2015
Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization EnergiesKatja Hansen, Grégoire Montavon, Franziska Biegler, et al.Journal of the American Chemical Society|August 31, 2025
Molecular Simulations with a Pretrained Neural Network and Universal Pairwise Force FieldsAdil Kabylda, J Thorben Frank, Sergio Suárez-Dou, et al.Pageof 21