| Grzybowski Group Publications : 2020s |
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2025
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320
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mCLM: A Function-Infused and Synthesis-Friendly Modular Chemical Language Model |
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Carl Edwards, Chi Han, Gawon Lee, Thao Nguyen, Bowen Jin, Chetan Kumar Prasad, Sara Szymkuc, Bartosz A. Grzybowski, Ying Diao, Jiawei Han, Ge Liu, Hao Peng, Martin D. Burke, Heng Ji. arXiv:2505.12565v1 [cs.AI] https://doi.org/10.48550/arXiv.2505.12565 |
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319
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Computer-Generated, Mechanistic Networks Assist in Assigning the Outcomes of Complex Multicomponent Reactions |
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Maciej Krzeszewski, Olena Vakuliuk, Mariusz Tasior, Agnieszka Wolos, Rafal Roszak, Karol Molga, Mohammad B. Teimouri*, Bartosz A. Grzybowski*, and Daniel T. Gryko*. J. Am. Chem. Soc. Article ASAP. DOI: 10.1021/jacs.5c02846 
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318
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Enzymes as viscoelastic catalytic machines |
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Eyal Weinreb, John M. McBride, Marta Siek, Jacques Rougemont, Renaud Renault, Yoav Peleg, Tamar Unger, Shira Albeck, Yael Fridmann-Sirkis, Sofya Lushchekina, Joel L. Sussman, Bartosz A. Grzybowski, Giovanni Zocchi, Jean-Pierre Eckmann, Elisha Moses* & Tsvi Tlusty*. Nat. Phys. (2025). https://doi.org/10.1038/s41567-025-02825-9 |
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317
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Hierarchical Reaction Logic Enables Computational Design of Complex Peptide Syntheses |
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Karol Molga, Wiktor Beker, Rafal Roszak, Andrzej Czerwinnski & Bartosz A Grzybowski*. J. Am. Chem. Soc. 147, 7644-7662 (2025). DOI: 10.1021/jacs.4c17057 |
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316
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Retro-forward synthesis design and experimental validation of potent structural analogs of known drugs |
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Ahmad Makkawi , Wiktor Beker , Agnieszka Wolos , Sabyasachi Manna , Rafal Roszak , Sara Szymkuc , Martyna Moskal , Aleksei Koshevarnikov , Karol Molga , Anna Zadlo* and Bartosz A. Grzybowski* DOI: 10.1039/D5SC00070J (Edge Article) Chem. Sci., 2025, Accepted Manuscript. |
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2024
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315
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Estimation of multicomponent reactions yields from networks of mechanistic steps |
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Sara Szymkuc, Agnieszka Wolos, Rafal Roszak & Bartosz A. Grzybowski*. Nat. Commun. 15, 10286 (2024). https://doi.org/10.1038/s41467-024-54550-1 |
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314
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Systematic, computational discovery of multicomponent and one-pot reactions |
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Rafal Roszak, Louis Gadina, Agnieszka Wolos, Ahmad Makkawi, Barbara Mikulak-Klucznik, Yasemin Bilgi, Karol Molga, Patrycja Golebiowska, Oskar Popik, Tomasz Klucznik, Sara Szymkuc, Martyna Moskal, Sebastian Bas, Rafal Frydrych, Jacek Mlynarski, Olena Vakuliuk, Daniel T. Gryko* & Bartosz A. Grzybowski*. Nat. Commun. 15, 10285 (2024). https://doi.org/10.1038/s41467-024-54611-5 
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313
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Machine Learning Algorithm Guides Catalyst Choices for Magnesium-Catalyzed Asymmetric Reactions |
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Paulina Baczewska, Michal Kulczykowski, Dr. Bartosz Zambron, Joanna Jaszczewska-Adamczak, Dr. Zbigniew Pakulski, Dr. Rafal Roszak, Prof. Dr. Bartosz A. Grzybowski* & Prof. Dr. Jacek Mlynarski* Angew. Chem. Int. Ed. 63, e202318487 (2024). https://doi.org/10.1002/anie.202318487 |
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312
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Aerodynamically Levitated Droplets as Small-Scale Chemical Reactors and Liquid Microprinters |
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Yankai Jia, Yaroslav I. Sobolev, Olgierd Cybulski, Tomasz Klucznik, Cristobal Quintana, Juan Carlos Ahumada & Bartosz A. Grzybowski*. Angew. Chem. Int. Ed., e202318038 (2024). 
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311
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Statistical Survey of Chemical and Geometric Patterns on Protein Surfaces as a Blueprint for Protein-Mimicking Nanoparticles |
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John M. McBride,* Aleksei Koshevarnikov, Marta Siek, Bartosz A. Grzybowski* & Tsvi Tlusty* Small Structures, 2400086 (2024).  |
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310
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Light-Driven, Dynamic Assembly of Micron-To-Centimeter Parts, Micromachines and Microbot Swarms |
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Konstantin Polev, Govind Paneru, Valentin Visyn, Olgierd Cybulski, Slawomir Lach, Diana V. Kolygina, Evelyn Edel & Bartosz A. Grzybowski*. Advanced Science, 2402263 (2024). 
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309
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Stirring-Controlled Synthesis of Ultrastable, Fluorescent Silver Nanoclusters |
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Olgierd Cybulski, Cristobal Quintana, Marta Siek* & Bartosz A. Grzybowski* Small, 2400306 (2024). 
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308
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Catalyst: Curtailing the scalable supply of fentanyl by using chemical AI |
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Barbara Mikulak-Klucznik, Tomasz Klucznik, Wiktor Beker, Martyna Moskal & Bartosz A. Grzybowski* Chem 10, 1319-1326 (2024). 
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307
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Computational synthesis design for controlled degradation and revalorization |
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Anna Zadlo-Dobrowolska, Karol Molga, Olga O. Kolodiazhna, Sara Szymkuc, Martyna Moskal, Rafal Roszak & Bartosz A Grzybowski* Nature Synthesis 3, 643-654 (2024). 
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306
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Artificial Intelligence for Retrosynthetic Planning Needs Both Data and Expert Knowledge |
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Felix Strieth-Kalthoff, Sara Szymkuc, Karol Molga, Alan Aspuru-Guzik, Frank Glorius*, and Bartosz A. Grzybowski*. J. Am. Chem. Soc. 146,11005 - 11017 (2024).  |
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305
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Emergence of metabolic-like cycles in blockchain-orchestrated reaction networks |
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Rafal Roszak, Agnieszka Wolos, Marcin Benke, Lukasz Glen, Jakub Konka, Phillip Jensen, Pawel Burgchardt, Anna Zadlo-Dobrowolska, Piotr Janiuk, Sara Szymkuc, Bartosz A Grzybowski* Chem 10, 1-9 (2024). |
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304
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Accelerated Chemical Science with AI |
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S. Back, A. Aspuru-Guzik, M. Ceriotti, G. Gryn'ova, B. A. Grzybowski, G. H. Gu, J. E. Hein, K. Hippalgaonkar, R. Hormazabal, Y. Jung, S. Kim, W. Y. Kim, M. Moosavi, J. Noh, C. Park, J. Schrier, P. Schwaller, K. Tsuda, T. Vegge, A. von Lilienfeld and A. Walsh. Digital Discovery 3, 23-33 (2024).
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303
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Computational prediction of complex cationic rearrangement outcomes |
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Tomasz Klucznik, Leonidas-Dimitrios Syntrivanis*, Sebastian Bas, Barbara Mikulak-Klucznik, Martyna Moskal, Sara Szymkuc, Jacek Mlynarski, Louis Gadina, Wiktor Beker*, Martin D. Burke*, Konrad Tiefenbacher* & Bartosz A. Grzybowski* Nature 625 , 508-515 (2024). 
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302
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Active learning guides discovery of a champion four-metal perovskite oxide for oxygen evolution electrocatalysis |
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Junseok Moon, Wiktor Beker, Marta Siek, Jiheon Kim, Hyeon Seok Lee, Taeghwan Hyeon* & Bartosz A. Grzybowski* Nat. Mater. 23, 108-115 (2024). 
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301
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Delocalized, Asynchronous, Closed-Loop Discovery of Organic Laser Emitters |
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Felix Strieth-Kalthoff, Han Hao, Vandana Rathore... Chihaya Adachi*, Bartosz A Grzybowski*, Leroy Cronin*, Jason E Hein*, Martin D Burke*, Alan Aspuru-Guzik* Science 384, eadk9227(2024). DOI:10.1126/science.adk9227
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2023
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300
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Solid-body trajectoids shaped to roll along desired pathways |
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Yaroslav I. Sobolev*, Ruoyu Dong, Tsvi Tlusty*, Jean-Pierre
Eckmann*, Steve Granick* & Bartosz A. Grzybowski*. Nature 620, 310 -315 (2023). COVER 
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299
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One-Pot, Three-Phase Recycling of Metals from Li-Ion Batteries in Rotating, Concentric-Liquid Reactors |
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Cristobal Quintana, Olgierd Cybulski, Barbara Mikulak-Klucznik, Tomasz Klucznik & Bartosz A. Grzybowski* Adv. Mat. 35, 2211946 (2023). COVER 
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298
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On-nanoparticle monolayers as a solute-specific, solvent-like phase |
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Juan C. Ahumada, Guillermo A. Ahumada , Yaroslav Sobolev , Minju Kim, and Bartosz A. Grzybowski* Nanoscale 15, 6379-6386 (2023). DOI: 10.1039/D2NR06341G 
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297
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Network search algorithms and scoring functions for advanced-level computerized synthesis planning |
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Bartosz A. Grzybowski*, Tomasz Badowski, Karol Molga, and Sara Szymkuc. WIREs Comput. Mol. Sci. 13, e1630 (2023). REVIEW First published: 16 June 2022 https://doi.org/10.1002/wcms.1630 
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296
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AlphaFold2 Can Predict Single-Mutation Effects |
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John M. McBride, Konstantin Polev, Amirbek Abdirasulov, Vladimir Reinharz, Bartosz A. Grzybowski, and Tsvi Tlusty. Phys. Rev. Lett. 131, 218401 (2023). https://doi.org/10.1103/PhysRevLett.131.218401 
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295
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Protocol and Software for Automated Detection of Lysosome Active "Runs" and "Flights" with Wavelet Transform Approach |
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Kandere-Grzybowska, K.*, Polev, K., Kolygina, D.V., Grzybowski, B.A. (2023). In: Kalyuzhny, A.E. (eds) Signal Transduction Immunohistochemistry. Methods in Molecular Biology, vol 2593. Humana, New York, NY. https://doi.org/10.1007/978-1-0716-2811-9_11 
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2022
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294
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Closed-loop optimization of general reaction conditions for heteroaryl Suzuki-Miyaura coupling |
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Nicholas H. Angello, Vandana Rathore, Wiktor Beker, Agnieszka Wolos, Edward R. Jira, Tony C. Wu, Charles M. Schroeder, Alan Aspuru-Guzik, Bartosz A. Grzybowski*, and Martin D. Burke* Science 378, 399-495 (2022).
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293
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Charge mosaics on contact-electrified dielectrics result from polarity-inverting discharges |
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Yaroslav I. Sobolev, Witold Adamkiewicz, Marta Siek & Bartosz A. Grzybowski*. Nat. Phys. 18, 1347-1355 (2022). COVER ART 
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292
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Proving Cooperativity of a Catalytic Reaction by Means of Nanoscale Geometry: The Case of Click Reaction |
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Cristobal Quintana, Juan C. Ahumada, Guillermo Ahumada, Yaroslav Sobolev, Minju Kim, Atabay Allamyradov, and Bartosz A. Grzybowski. J. Am. Chem. Soc. 144, 11238 - 11245 (2022). 
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291
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Computer-designed repurposing of chemical wastes into drugs |
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Agnieszka Wolos, Dominik Koszelewski, Rafal Roszak, Sara Szymkuc, Martyna Moskal, Ryszard Ostaszewski, Brenden T. Herrera, Josef M. Maier, Gordon Brezicki, Jonathon Samuel, Justin A. M. Lummiss, D. Tyler McQuade, Luke Rogers & Bartosz A. Grzybowski* Nature 604, 668-676 (2022). 
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290
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Machine Learning May Sometimes Simply Capture Literature Popularity Trends: A Case Study of Heterocyclic Suzuki-Miyaura Coupling |
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Wiktor Beker, Rafal Roszak, Agnieszka Wolos, Nicholas H. Angello, Vandana Rathore, Martin D. Burke*, and Bartosz A. Grzybowski*. J. Am. Chem. Soc. 144, 4819-4827 (2022). 
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289
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Materials, assemblies and reaction systems under rotation |
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Bartosz A. Grzybowski*, Yaroslav I. Sobolev, Olgierd Cybulski & Barbara Mikulak-Klucznik Nat. Rev. Mater. (2022). https://doi.org/10.1038/s41578-021-00404-x REVIEW, COVER ART |
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288
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Large-Scale, Wavelet-Based Analysis of Lysosomal Trajectories and Co-Movements of Lysosomes with Nanoparticle Cargos |
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Polev, K., Kolygina, D.V., Kandere-Grzybowska, K*. & Grzybowski, B.A*. Cells 11, 270 (2022). 
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287
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A computer algorithm to discover iterative sequences of organic reactions |
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Karol Molga, Sara Szymkuc, Patrycja Golebiowska, Oskar Popik, Piotr Dittwald, Martyna Moskal, Rafal Roszak, Jacek Mlynarski & Bartosz A. Grzybowski* Nat. Synth. 1, 49-58 (2022). COVER ART 
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2021
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286
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Is organic chemistry really growing exponentially? |
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Sara Szymkuc, Tomasz Badowski, Bartosz A. Grzybowski* Angew. Chem. Int. Ed. 133, 26430-26436 (2021). |
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285
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An Electrocatalytic Reaction As a Basis for Chemical Computing in Water Droplets |
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Zhijie Yang, Qiang Zhuang, Yong Yan, Guillermo Ahumada, and Bartosz A. Grzybowski* J. Am. Chem. Soc. 143, 16908-16912 (2021). 
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284
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Stimuli-responsive granular crystals assembled by dipolar and multipolar interactions |
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Konstantin Polev, Valentin Visyn, Witold Adamkiewicz, Yaroslav I. Sobolev & Bartosz A. Grzybowski*
Soft Matter 17, 8595-8604 (2021). COVER ART 
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283
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Self-Assembling Films of Covalent Organic Frameworks Enable Long-Term, Efficient Cycling of Zinc-Ion Batteries |
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Jun Heuk Park, Myung-Jun Kwak, Chihyun Hwang, Kyeong-Nam Kang, Nian Liu, Ji-Hyun Jang*, Bartosz A. Grzybowski*
Advanced Materials 33, 2101726, (2021). 
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282
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Mixed-Charge Nanocarriers Allow for Selective Targeting of Mitochondria by Otherwise Nonselective Dyes |
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D. V. Kolygina, M. Siek, M. Borkowska, G. Ahumada, P. Barski, D. Witt, A.-Y. Jee, H. Miao, J. C. Ahumada, S. Granick, K. Kandere-Grzybowska*, and B. A. Grzybowski* ACS Nano 15, 11470-11490 (2021).
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281
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Scaffold-Directed Face Selectivity Machine-Learned from Vectors of Non-covalent Interactions |
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M. Moskal, W. Beker, S. Szymkuc, B. A. Grzybowski*
Angew. Chem. Int. Ed. 60, 1-7 (2021) 
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280
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Transistors and logic circuits based on metal nanoparticles and ionic gradients |
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Xing Zhao, Liu Yang, Jiahui Guo, Tao Xiao, Yi Zhou, Yuchun Zhang, Bin Tu, Tiehu Li, Bartosz A. Grzybowski, Yong Yan
Nature Electronics 4, 109-115 (2021) 
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279
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On-Nanoparticle Gating Units Render an Ordinary Catalyst Substrate- and Site-Selective |
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M. Kim, M. Dygas, Y. I. Sobolev, W. Beker, Q. Zhuang, T. Klucznik, G. Ahumada, J.C. Ahumada & B. A. Grzybowski* J. Am. Chem. Soc. 143, 1807-1815 (2021) 
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278
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Chemist Ex Machina: Advanced Synthesis Planning by Computers |
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K. Molga, S. Szymkuc, B.A. Grzybowski* Acc. Chem. Res. 54, 1094-1106 (2021) COVER ART 
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277
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Synthetic planning, reaction discovery and design of chemical systems using computers |
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B. A. Grzybowski* Proc. 25th Solvay Conf. Chem. (2021, in press) |
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2020
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276
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Engines of discovery: Computers in advanced synthesis planning and identification of drug candidates. |
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Bartosz A. Grzybowski. ACM. 1:42-49 (2020). DOI: 10.51167/acm00010 |
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275
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Mixed-Charge, pH-Responsive Nanoparticles for Selective Interactions with Cells, Organelles, and Bacteria |
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Marta Siek, Kristiana Kandere-Grzybowska*, and Bartosz A. Grzybowski* Acc. Mater. Res. 1, 188-200 (2020) 
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274
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Computational planning of the synthesis of complex natural products |
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Barbara Mikulak-Klucznik, Patrycja Golebiowska, Alison A. Bayly, Oskar Popik, Tomasz Klucznik, Sara Szymkuc, Ewa P. Gajewska, Piotr Dittwald, Olga Staszewska-Krajewska, Wiktor Beker, Tomasz Badowski, Karl A. Scheidt, Karol Molga*, Jacek Mlynarski*, Milan Mrksich* and Bartosz A. Grzybowski* Nature 588, 83-88 (2020) 
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273
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Concentric liquid reactors for chemical synthesis and separation |
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Olgierd Cybulski, Miroslaw Dygas, Barbara Mikulak-Klucznik, Marta Siek, Tomasz Klucznik, Seong Yeol Choi, Robert J. Mitchell, Yaroslav I. Sobolev and Bartosz A. Grzybowski* Nature 586, 57-63 (2020) COVER ART 
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272
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Synthetic connectivity, emergence, and self-regeneration in the network of prebiotic chemistry |
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Agnieszka Wolos, Rafal Roszak, Anna Zadlo-Dobrowolska, Wiktor Beker, Barbara Mikulak-Klucznik, Grzegorz Spolnik, Miroslaw Dygas, Sara Szymkuc* and Bartosz A. Grzybowski* Science 369, 1955 (2020) 
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271
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Minimal-uncertainty prediction of general drug-likeness based on Bayesian neural networks |
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Wiktor Beker, Agnieszka Wolos, Sara Szymkuc and Bartosz A. Grzybowski* Nature Machine Intelligence 2, 457-465 (2020) 
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270
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Suggestions for second-pass anti-COVID-19 drugs based on the Artificial Intelligence measures of molecular similarity ... |
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Martyna Moskal, Wiktor Beker, Rafal Roszak, Ewa P. Gajewska, Agnieszka Wolos, Karol Molga, Sara Szymkuc, Grzegorz Grynkiewicz and Bartosz A. Grzybowski* ChemRxiv (2020) |
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269
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Targeted crystallization of mixed-charge nanoparticles in lysosomes induces selective death of cancer cells |
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Magdalena Borkowska, Marta Siek, Diana V. Kolygina, Yaroslav I. Sobolev, Slawomir Lach, Sumit Kumar, Yoon-Kyoung Cho, Kristiana Kandere-Grzybowska* & Bartosz A. Grzybowski* Nature Nanotechnology 15, 331-341 (2020) COVER ART 
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268
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Enhancing crystal growth using polyelectrolyte solutions and shear flow |
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Jian-Ke Sun, Yaroslav I. Sobolev, Weiyi Zhang, Qiang Zhuang and Bartosz A. Grzybowski* Nature 579, 73-79 (2020) 
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267
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Shaping Microcrystals of Metal-Organic Frameworks by Reaction-Diffusion |
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Jun Heuk Park, Jan Paczesny, Namhun Kim and Bartosz A. Grzybowski* Angew. Chem. Int. Ed. 59, 10301 (2020) 
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266
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Algorithmic Discovery of Tactical Combinations for Advanced Organic Syntheses |
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Ewa P.Gajewska, SaraSzymkuc, PiotrDittwald, Michal Startek, Oskar Popik, Jacek Mlynarski* and Bartosz A. Grzybowski*
Chem 6, 3-4 (2020) 
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265
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Synergy Between Expert and Machine-Learning Approaches Allows for Improved Retrosynthetic Planning |
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Tomasz Badowski, Ewa P. Gajewska, Karol Molga and Bartosz A. Grzybowski* Angew. Chem. Int. Ed. 59, 725 (2020) 
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264
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Old drugs in new therapeutic indications - the case of chloroquine |
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Grzybowski, Bartosz A., Grynkiewicz, Grzegorz Polish Technical Review 1, 5-10 (2020) COVER ART |
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263
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Computer-generated "synthetic contingency" plans at times of logistics and supply problems: scenarios for hydroxychloroquine and remdesivir |
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Sara Szymkuc, Ewa P. Gajewska, Karol Molga, Agnieszka Wolos, Rafal Roszak, Wiktor Beker, Martyna Moskal, Piotr Dittwald and Bartosz A. Grzybowski* Chem. Sci. 11, 6736-6744 (2020) 
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262
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Additive Contact Polarization of Nonferroelectric Polymers for Patterning of Multilevel Memory Elements |
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Witold Adamkiewicz, Marta M. Siek, Tomasz W. Mazur, Slawomir Lach, and Bartosz A. Grzybowski* ACS Applied Materials & Interfaces, 12, 1504-1510 (2020) 
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