Found: 25
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Biocatalysed synthesis planning using data-driven learning.
- Published in:
- Nature Communications, 2022, v. 13, n. 1, p. 1, doi. 10.1038/s41467-022-28536-w
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- Article
Inferring experimental procedures from text-based representations of chemical reactions.
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- Nature Communications, 2021, v. 12, n. 1, p. 1, doi. 10.1038/s41467-021-22951-1
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- Article
Modeling the Impact of Solid Surfaces in Thermal Degradation Processes.
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- ChemPhysChem, 2013, v. 14, n. 1, p. 88, doi. 10.1002/cphc.201200921
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- Article
A QM/MM Investigation of Thymine Dimer Radical Anion Splitting Catalyzed by DNA Photolyase.
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- ChemPhysChem, 2009, v. 10, n. 2, p. 400, doi. 10.1002/cphc.200800624
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- Article
Language models and protocol standardization guidelines for accelerating synthesis planning in heterogeneous catalysis.
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- Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-43836-5
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- Article
Cover Image, Volume 12, Issue 5.
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- WIREs: Computational Molecular Science, 2022, v. 12, n. 5, p. 1, doi. 10.1002/wcms.1638
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- Article
Machine intelligence for chemical reaction space.
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- WIREs: Computational Molecular Science, 2022, v. 12, n. 5, p. 1, doi. 10.1002/wcms.1604
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- Article
Accelerating materials discovery using artificial intelligence, high performance computing and robotics.
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- NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00765-z
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- Article
Predicting polymerization reactions via transfer learning using chemical language models.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01304-8
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- Article
Growing strings in a chemical reaction space for searching retrosynthesis pathways.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01290-x
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- Article
Simulating Diffusion Properties of Solid‐State Electrolytes via a Neural Network Potential: Performance and Training Scheme.
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- ChemSystemsChem, 2020, v. 2, n. 3, p. 1, doi. 10.1002/syst.201900031
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- Article
CMD + V for chemistry: Image to chemical structure conversion directly done in the clipboard.
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- Applied AI Letters, 2024, v. 5, n. 1, p. 1, doi. 10.1002/ail2.91
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- Article
Fueling the Digital Chemistry Revolution with Language Models.
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- Chimia, 2023, v. 77, n. 7/8, p. 484, doi. 10.2533/chimia.2023.484
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- Article
The Role of AI in Driving the Sustainability of the Chemical Industry.
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- Chimia, 2023, v. 77, n. 3, p. 144, doi. 10.2533/chimia.2023.144
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- Article
Tools for Synthesis Planning, Automation, and Analytical Data Analysis.
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- Chimia, 2023, v. 77, n. 1/2, p. 17, doi. 10.2533/chimia.2023.17
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Editorial.
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- Chimia, 2023, v. 77, n. 1/2, p. A6
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- Article
Surface-assisted cyclodehydrogenation provides a synthetic route towards easily processable and chemically tailored nanographenes.
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- Nature Chemistry, 2011, v. 3, n. 1, p. 61, doi. 10.1038/nchem.891
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- Article
Significant Substituent Effect on the Anomerization of Pyranosides: Mechanism of Anomerization and Synthesis of a 1,2- cis Glucosamine Oligomer from the 1,2- trans Anomer.
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- Chemistry - A European Journal, 2014, v. 20, n. 1, p. 124, doi. 10.1002/chem.201303474
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- Article
A New Piece in the Puzzle of Lithium/Air Batteries: Computational Study on the Chemical Stability of Propylene Carbonate in the Presence of Lithium Peroxide.
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- Chemistry - A European Journal, 2012, v. 18, n. 12, p. 3510, doi. 10.1002/chem.201103057
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- Article
Cover Picture: A New Piece in the Puzzle of Lithium/Air Batteries: Computational Study on the Chemical Stability of Propylene Carbonate in the Presence of Lithium Peroxide (Chem. Eur. J. 12/2012).
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- Chemistry - A European Journal, 2012, v. 18, n. 12, p. 3421, doi. 10.1002/chem.201290042
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- Article
Transfer learning enables the molecular transformer to predict regio- and stereoselective reactions on carbohydrates.
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- Nature Communications, 2020, v. 11, n. 1, p. N.PAG, doi. 10.1038/s41467-020-18671-7
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- Article
Automated extraction of chemical synthesis actions from experimental procedures.
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- Nature Communications, 2020, v. 11, n. 1, p. 1, doi. 10.1038/s41467-020-17266-6
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- Article
Back Cover: Mapping the Free Energy of Lithium Solvation in the Protic Ionic Liquid Ethylammonuim Nitrate: A Metadynamics Study (ChemSusChem 15/2017).
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- ChemSusChem, 2017, v. 10, n. 15, p. 3162, doi. 10.1002/cssc.201701339
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- Article
Mapping the Free Energy of Lithium Solvation in the Protic Ionic Liquid Ethylammonuim Nitrate: A Metadynamics Study.
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- ChemSusChem, 2017, v. 10, n. 15, p. 3083, doi. 10.1002/cssc.201700510
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- Article
The adaptive buffered force QM/MM method in the CP2K and AMBER software packages.
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- Journal of Computational Chemistry, 2015, v. 36, n. 9, p. 633, doi. 10.1002/jcc.23839
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- Article