Found: 22
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Approaching enzymatic catalysis with zeolites or how to select one reaction mechanism competing with others.
- Published in:
- Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-38544-z
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- Article
Coarse-graining auto-encoders for molecular dynamics.
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- NPJ Computational Materials, 2019, v. 5, n. 1, p. 1, doi. 10.1038/s41524-019-0261-5
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- Article
Sampling lattices in semi-grand canonical ensemble with autoregressive machine learning.
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- NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00736-4
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- Article
Machine Learning Guides Peptide Nucleic Acid Flow Synthesis and Sequence Design.
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- Advanced Science, 2022, v. 9, n. 34, p. 1, doi. 10.1002/advs.202201988
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- Article
An Alternative Host Material for Long-Lifespan Blue Organic Light-Emitting Diodes Using Thermally Activated Delayed Fluorescence.
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- Advanced Science, 2017, v. 4, n. 8, p. n/a, doi. 10.1002/advs.201600502
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- Article
Genotoxic halofuranones in water: isomerization and acidity of mucohalic acids.
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- Journal of Physical Organic Chemistry, 2012, v. 25, n. 1, p. 14, doi. 10.1002/poc.1857
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- Article
Reactivity of acrylamide as an alkylating agent: a kinetic approach.
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- Journal of Physical Organic Chemistry, 2010, v. 23, n. 2, p. 171, doi. 10.1002/poc.1600
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- Article
Solvent effects in the decomposition reaction of some products formed by the reaction of sorbic acid with sodium nitrite: 1,4-dinitro-2-methylpyrrole and ethylnitrolic acid.
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- Journal of Physical Organic Chemistry, 2009, v. 22, n. 5, p. 418, doi. 10.1002/poc.1477
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- Article
Kinetic study of the neutral and base hydrolysis of diketene.
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- Journal of Physical Organic Chemistry, 2009, v. 22, n. 5, p. 438, doi. 10.1002/poc.1483
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- Article
Anthraquinone Derivatives in Aqueous Flow Batteries.
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- Advanced Energy Materials, 2017, v. 7, n. 8, p. n/a, doi. 10.1002/aenm.201601488
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- Article
Tunable CHA/AEI Zeolite Intergrowths with A Priori Biselective Organic Structure‐Directing Agents: Controlling Enrichment and Implications for Selective Catalytic Reduction of NOx.
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- Angewandte Chemie International Edition, 2022, v. 61, n. 28, p. 1, doi. 10.1002/anie.202201837
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- Article
Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks.
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- Nature Communications, 2021, v. 12, n. 1, p. 1, doi. 10.1038/s41467-021-25342-8
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- Article
Excited state non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential.
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- Nature Communications, 2022, v. 13, n. 1, p. 1, doi. 10.1038/s41467-022-30999-w
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- Publication type:
- Article
Excited state non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential.
- Published in:
- Nature Communications, 2022, v. 13, n. 1, p. 1, doi. 10.1038/s41467-022-30999-w
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- Publication type:
- Article
Learning a reactive potential for silica-water through uncertainty attribution.
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- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-50407-9
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- Article
Towards atom-level understanding of metal oxide catalysts for the oxygen evolution reaction with machine learning.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01273-y
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- Article
Single-model uncertainty quantification in neural network potentials does not consistently outperform model ensembles.
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- NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01180-8
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- Article
Complex Algorithms for Data-Driven Model Learning in Science and Engineering.
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- Complexity, 2019, p. 1, doi. 10.1155/2019/5040637
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- Article
Tunable CHA/AEI Zeolite Intergrowths with A Priori Biselective Organic Structure‐Directing Agents: Controlling Enrichment and Implications for Selective Catalytic Reduction of NOx.
- Published in:
- Angewandte Chemie, 2022, v. 134, n. 28, p. 1, doi. 10.1002/ange.202201837
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- Publication type:
- Article
GEOM, energy-annotated molecular conformations for property prediction and molecular generation.
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- Scientific Data, 2022, v. 9, n. 1, p. 1, doi. 10.1038/s41597-022-01288-4
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- Article
34.4: Invited Paper: Combinatorial Design of OLED-Emitting Materials.
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- SID Symposium Digest of Technical Papers, 2015, v. 46, n. 1, p. 505, doi. 10.1002/sdtp.10444
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- Article
Interference by Nitrous Acid Decomposition in the Kinetic Study of Nitrosation Reactions.
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- International Journal of Chemical Kinetics, 2014, v. 46, n. 6, p. 321, doi. 10.1002/kin.20843
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- Article