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Publication Date2024-04
Artificial Intelligence for Retrosynthetic Planning Needs Both Data and Expert Knowledge
Strieth-Kalthoff, Felix; Szymkuć, Sara; Molga, Karol, et al
Journal of the American Chemical Society, v.146, no.16, pp.11005 - 11017
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Publication Date2024-01
Computational prediction of complex cationic rearrangement outcomes
Klucznik, Tomasz; Syntrivanis, Leonidas-Dimitrios; Baś, Sebastian, et al
Nature, v.625, pp.508 - 515
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Publication Date2024-01
Active learning guides discovery of a champion four-metal perovskite oxide for oxygen evolution electrocatalysis
Junseok Moon; Beker, Wiktor; Marta Siek, et al
Nature Materials, v.23, no.1, pp.108 - 115
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Publication Date2024
Accelerated chemical science with AI
Back, Seoin; Aspuru-Guzik, Alán; Ceriotti, Michele, et al
Digital Discovery, v.3, no.23, pp.23 - 33
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Publication Date2023-11
AlphaFold2 Can Predict Single-Mutation Effects
John M. Mcbride; Konstantin Polev; Abdirasulov, Amirbek, et al
Physical Review Letters, v.131, no.21
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Publication Date2023-08
Solid-body trajectoids shaped to roll along desired pathways
Yaroslav I. Sobolev; Ruoyu Dong; Tsvi Tlusty, et al
Nature, v.620, no.7973, pp.310 - 315
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Publication Date2023-07
One-Pot, Three-Phase Recycling of Metals from Li-Ion Batteries in Rotating, Concentric-Liquid Reactors
Cristobal Quintana,; Olgierd Cybulski; Barbara Mikulak-Klucznik, et al
ADVANCED MATERIALS, v.35, no.29
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Publication Date2023-03
On-nanoparticle monolayers as a solute-specific, solvent-like phase
Juan C. Ahumada; Guillermo Ahumada; Yaroslav Sobolev, et al
Nanoscale, v.15, no.13, pp.6379 - 6386
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Publication Date2023-01
Network search algorithms and scoring functions for advanced-level computerized synthesis planning
Bartosz A. Grzybowski; Badowski, Tomasz; Molga, Karol, et al
Wiley Interdisciplinary Reviews: Computational Molecular Science, v.13, no.1
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Publication Date2022-11
Charge mosaics on contact-electrified dielectrics result from polarity-inverting discharges
Yaroslav I. Sobolev; Witold Adamkiewicz; Marta Siek, et al
NATURE PHYSICS, v.18, no.11, pp.1347 - 1355
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Publication Date2022-10
Closed-loop optimization of general reaction conditions for heteroaryl Suzuki-Miyaura coupling
Highly Cited Paper
Angello, Nicholas H.; Rathore, Vandana; Beker, Wiktor, et al
Science, v.378, no.6618, pp.399 - 405
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Publication Date2022-06
Proving Cooperativity of a Catalytic Reaction by Means of Nanoscale Geometry: The Case of Click Reaction
Cristóbal Quintana; Juan C. Ahumada; Guillermo Ahumada, et al
Journal of the American Chemical Society, v.144, no.25, pp.11238 - 11245
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Publication Date2022-05
Materials, assemblies and reaction systems under rotation
Bartosz A. Grzybowski; Yaroslav I. Sobolev; Olgierd Cybulski, et al
NATURE REVIEWS MATERIALS, v.7, no.5, pp.338 - 354
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Publication Date2022-04
Computer-designed repurposing of chemical wastes into drugs
Wołos, Agnieszka; Koszelewski, Dominik; Roszak, Rafał, et al
Nature, v.604, no.7907, pp.668 - 676
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Publication Date2022-03-23
Machine Learning May Sometimes Simply Capture Literature Popularity Trends: A Case Study of Heterocyclic Suzuki-Miyaura Coupling
Beker, Wiktor; Roszak, Rafał; Wołos, Agnieszka, et al
Journal of the American Chemical Society, v.144, no.11, pp.4819 - 4827
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Publication Date2022-01
Large-Scale, Wavelet-Based Analysis of Lysosomal Trajectories and Co-Movements of Lysosomes with Nanoparticle Cargos
Konstantin Polev; Diana V. Kolygina; Kristiana Kandere-Grzybowska, et al
CELLS, v.11, no.2
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Publication Date2021-10-20
An Electrocatalytic Reaction As a Basis for Chemical Computing in Water Droplets
Zhijie Yang; Qiang Zhuang; Yan, Yong, et al
Journal of the American Chemical Society, v.143, no.41, pp.16908 - 16912
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Publication Date2021-08
Self-Assembling Films of Covalent Organic Frameworks Enable Long-Term, Efficient Cycling of Zinc-Ion Batteries
Jun Heuk Park; Kwak, Myung-Jun; Hwang, Chihyun, et al
ADVANCED MATERIALS, v.33, no.34
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Publication Date2021-07-27
Mixed-Charge Nanocarriers Allow for Selective Targeting of Mitochondria by Otherwise Nonselective Dyes
Diana V. Kolygina; Marta Siek; Magdalena Borkowska, et al
ACS NANO, v.15, no.7, pp.11470 - 11490
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Publication Date2021-02-03
On-Nanoparticle Gating Units Render an Ordinary Catalyst Substrate- and Site-Selective
Minju Kim; Miroslaw Dygas; Yaroslav I. Sobolev, et al
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.143, no.4, pp.1807 - 1815