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2025	Artificial Intelligence in Catalysis David Dalmau, Juan V. Alegre‐Requena
2025	Artificial Intelligence in Catalysis Thijs Stuyver, Javier Alfonso‐Ramos
2024	A human-machine interface for automatic exploration of chemical reaction networks Nature Communications Miguel Steiner, Markus Reiher
2024	TS‐tools: Rapid and automated localization of transition states based on a textual reaction SMILES input Journal of Computational Chemistry Thijs Stuyver
2024	SmartCADD: AI-QM Empowered Drug Discovery Platform with Explainability Journal of Chemical Information and Modeling Ayesh Madushanka, Eli Laird, Corey Clark, Elfi Kraka
2023	Toward De Novo Catalyst Discovery: Fast Identification of New Catalyst Candidates for Alcohol‐Mediated Morita–Baylis–Hillman Reactions** Angewandte Chemie Maria H. Rasmussen, Julius Seumer, Jan H. Jensen
2023	Sequential On-Surface Cyclodehydrogenation in a Nonplanar Nanographene The Journal of Physical Chemistry Letters Rafal Zuzak, Sabela Quiroga, Mads Engelund, Dolores Pérez, Diego Peña, Szymon Godlewski, Manuel Melle-Franco
2023	Benchmark of general-purpose machine learning-based quantum mechanical method AIQM1 on reaction barrier heights The Journal of Chemical Physics Yuxinxin Chen, Yanchi Ou, Peikun Zheng, Yaohuang Huang, Fuchun Ge, Pavlo O. Dral
2023	Toward De Novo Catalyst Discovery: Fast Identification of New Catalyst Candidates for Alcohol‐Mediated Morita–Baylis–Hillman Reactions** Angewandte Chemie International Edition Maria H. Rasmussen, Julius Seumer, Jan H. Jensen
2022	Theoretical calculations of formation and reactivity of o -quinomethide derivatives of resorcin[4]arene with reference to empirical data Royal Society Open Science Waldemar Iwanek
2022	Guided discovery of chemical reaction pathways with imposed activation Chemical Science Cyrille Lavigne, Gabe Gomes, Robert Pollice, Alán Aspuru-Guzik
2022	Chemical Reactivity Prediction: Current Methods and Different Application Areas Molecular Informatics Peter Ertl, Grégori Gerebtzoff, Richard Lewis, Hagen Muenkler, Nadine Schneider, Finton Sirockin, Nikolaus Stiefl, Paolo Tosco
2022	Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry** Angewandte Chemie International Edition Markus Bursch, Jan‐Michael Mewes, Andreas Hansen, Stefan Grimme
2022	Machine learning and semi-empirical calculations: a synergistic approach to rapid, accurate, and mechanism-based reaction barrier prediction Chemical Science Elliot H. E. Farrar, Matthew N. Grayson
2022	Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry** Angewandte Chemie Markus Bursch, Jan‐Michael Mewes, Andreas Hansen, Stefan Grimme
2022	A Theoretical Study on the Structural, Electronic, and Magnetic Properties of Bimetallic Pt13−nNin (N = 0, 3, 6, 9, 13) Nanoclusters to Unveil the Catalytic Mechanisms for the Water-Gas Shift Reaction Frontiers in Chemistry Manoel Victor Frutuoso Barrionuevo, Juan Andrés, Miguel Angel San-Miguel
2022	Bio-inspired chemical space exploration of terpenoids Briefings in Bioinformatics Tao Zeng, Bernard Andes Hess, Jr., Fan Zhang, Ruibo Wu
2022	Fast and automated identification of reactions with low barriers using meta-MD simulations PeerJ Physical Chemistry Maria H. Rasmussen, Jan H. Jensen
2022	Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks Journal of Chemical Theory and Computation Jan P. Unsleber, Stephanie A. Grimmel, Markus Reiher
2021	Fast and automated identification of reactions with low barriers: the decomposition of 3-hydroperoxypropanal SciPost Chemistry Mads Koerstz, Maria H. Rasmussen, Jan H. Jensen