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2024	Optimizing the performance of phase-change azobenzene: from trial and error to machine learning Journal of Materials Chemistry C Kai Wang, Huitao Yu, Jingli Gao, Yiyu Feng, Wei Feng
2023	Evaluation of tight-binding DFT performance for the description of organic photochromes properties The Journal of Chemical Physics Corentin Poidevin, Gwenhaël Duplaix-Rata, Karine Costuas, Arnaud Fihey
2023	Physics-inspired machine learning of localized intensive properties Chemical Science Ke Chen, Christian Kunkel, Bingqing Cheng, Karsten Reuter, Johannes T. Margraf
2023	Searching the Chemical Space of Bicyclic Dienes for Molecular Solar Thermal Energy Storage Candidates Angewandte Chemie Andreas Erbs Hillers‐Bendtsen, Jacob Lynge Elholm, Oscar Berlin Obel, Helen Hölzel, Kasper Moth‐Poulsen, Kurt V. Mikkelsen
2023	Searching the Chemical Space of Bicyclic Dienes for Molecular Solar Thermal Energy Storage Candidates Angewandte Chemie International Edition Andreas Erbs Hillers‐Bendtsen, Jacob Lynge Elholm, Oscar Berlin Obel, Helen Hölzel, Kasper Moth‐Poulsen, Kurt V. Mikkelsen
2023	Solar–Thermal Fuels and the Role of Carbon Nanomaterials: A Perspective with Emphasis on the Azobenzene System Energy & Fuels Gabriel F. Martins, Bernardo de P. Cardoso, Nuno Galamba, Benedito J. C. Cabral
2023	Evaluating Scalable Supervised Learning for Synthesize-on-Demand Chemical Libraries Journal of Chemical Information and Modeling Moayad Alnammi, Shengchao Liu, Spencer S. Ericksen, Gene E. Ananiev, Andrew F. Voter, Song Guo, James L. Keck, F. Michael Hoffmann, Scott A. Wildman, Anthony Gitter
2022	Inverse molecular design of alkoxides and phenoxides for aqueous direct air capture of CO 2 Proceedings of the National Academy of Sciences Zisheng Zhang, Amanda L. Kummeth, Jenny Y. Yang, Anastassia N. Alexandrova
2022	Molecular design of redox carriers for electrochemical CO2 capture and concentration Chemical Society Reviews Jeffrey M. Barlow, Lauren E. Clarke, Zisheng Zhang, Daniel Bím, Katelyn M. Ripley, Alessandra Zito, Fikile R. Brushett, Anastassia N. Alexandrova, Jenny Y. Yang
2022	A Photochemical Overview of Molecular Solar Thermal Energy Storage Photochem Alberto Gimenez-Gomez, Lucien Magson, Beatriz Peñin, Nil Sanosa, Jacobo Soilán, Raúl Losantos, Diego Sampedro
2022	A Neural Network Approach for Property Determination of Molecular Solar Cell Candidates The Journal of Physical Chemistry A Oliver Christensen, Rasmus Dalsgaard Schlosser, Rasmus Buus Nielsen, Jes Johansen, Mads Koerstz, Jan H. Jensen, Kurt V. Mikkelsen
2021	Data-driven modeling of S → S1 excitation energy in the BODIPY chemical space: High-throughput computation, quantum machine learning, and inverse design The Journal of Chemical Physics Amit Gupta, Sabyasachi Chakraborty, Debashree Ghosh, Raghunathan Ramakrishnan
2021	Molecular Design of Dispersed Nickel Phthalocyanine@Nanocarbon Hybrid Catalyst for Active and Stable Electroreduction of CO2 The Journal of Physical Chemistry C Zisheng Zhang, Yang-Gang Wang
2021	Virtual screening of norbornadiene-based molecular solar thermal energy storage systems using a genetic algorithm The Journal of Chemical Physics Nicolai Ree, Mads Koerstz, Kurt V. Mikkelsen, Jan H. Jensen
2021	Organic reactivity from mechanism to machine learning Nature Reviews Chemistry Kjell Jorner, Anna Tomberg, Christoph Bauer, Christian Sköld, Per-Ola Norrby