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Selecting molecules with diverse structures and properties by maximizing submodular functions of descriptors learned with graph neural networks.
- Published in:
- Scientific Reports, 2022, v. 12, n. 1, p. 1, doi. 10.1038/s41598-022-04967-9
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A theory-driven synthesis of symmetric and unsymmetric 1,2-bis(diphenylphosphino)ethane analogues via radical difunctionalization of ethylene.
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- Nature Communications, 2022, v. 13, n. 1, p. 1, doi. 10.1038/s41467-022-34546-5
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- Article
A significant role of the totally symmetric valley-ridge inflection point in the bifurcating reaction pathway.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 305, doi. 10.1007/s00214-011-0977-x
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- Article
Exploring paths of chemical transformations in molecular and periodic systems: An approach utilizing force.
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- WIREs: Computational Molecular Science, 2021, v. 11, n. 6, p. 1, doi. 10.1002/wcms.1538
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- Article
Challenges for Kinetics Predictions via Neural Network Potentials: A Wilkinson's Catalyst Case.
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- Molecules, 2023, v. 28, n. 11, p. 4477, doi. 10.3390/molecules28114477
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- Article
Intrinsic reaction coordinate: Calculation, bifurcation, and automated search.
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- International Journal of Quantum Chemistry, 2015, v. 115, n. 5, p. 258, doi. 10.1002/qua.24757
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- Article
Titelbild: Oxidation and Reduction Pathways in the Knowles Hydroamination via a Photoredox‐Catalyzed Radical Reaction (Angew. Chem. 1/2023).
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- Angewandte Chemie, 2023, v. 135, n. 1, p. 1, doi. 10.1002/ange.202217392
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- Article
Oxidation and Reduction Pathways in the Knowles Hydroamination via a Photoredox‐Catalyzed Radical Reaction**.
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- Angewandte Chemie, 2023, v. 135, n. 1, p. 1, doi. 10.1002/ange.202211936
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- Article
Cover Picture: Oxidation and Reduction Pathways in the Knowles Hydroamination via a Photoredox‐Catalyzed Radical Reaction (Angew. Chem. Int. Ed. 1/2023).
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- Angewandte Chemie International Edition, 2023, v. 62, n. 1, p. 1, doi. 10.1002/anie.202217392
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- Article
Oxidation and Reduction Pathways in the Knowles Hydroamination via a Photoredox‐Catalyzed Radical Reaction**.
- Published in:
- Angewandte Chemie International Edition, 2023, v. 62, n. 1, p. 1, doi. 10.1002/anie.202211936
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- Article
Front Cover: Carboxylation of a Palladacycle Formed via C(sp<sup>3</sup>)−H Activation: Theory‐Driven Reaction Design (Chem. Asian J. 24/2021).
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- Chemistry - An Asian Journal, 2021, v. 16, n. 24, p. 4007, doi. 10.1002/asia.202101223
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- Article
Carboxylation of a Palladacycle Formed via C(sp<sup>3</sup>)−H Activation: Theory‐Driven Reaction Design.
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- Chemistry - An Asian Journal, 2021, v. 16, n. 24, p. 4072, doi. 10.1002/asia.202100989
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- Article
Synthesis of Difluoroglycine Derivatives from Amines, Difluorocarbene, and CO<sub>2</sub>: Computational Design, Scope, and Applications.
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- Chemistry - A European Journal, 2021, v. 27, n. 39, p. 9965, doi. 10.1002/chem.202101793
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- Article
Front Cover: Synthesis of Difluoroglycine Derivatives from Amines, Difluorocarbene, and CO<sub>2</sub>: Computational Design, Scope, and Applications (Chem. Eur. J. 39/2021).
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- Chemistry - A European Journal, 2021, v. 27, n. 39, p. 9961, doi. 10.1002/chem.202101792
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- Article
Synthesis of Difluoroglycine Derivatives from Amines, Difluorocarbene, and CO<sub>2</sub>: Computational Design, Scope, and Applications.
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- Chemistry - A European Journal, 2021, v. 27, n. 39, p. 10040, doi. 10.1002/chem.202100812
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- Article
Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces.
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- Chemical Record, 2016, v. 16, n. 5, p. 2232, doi. 10.1002/tcr.201600043
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- Article
Kinetic prediction of reverse intersystem crossing in organic donor–acceptor molecules.
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- Nature Communications, 2020, v. 11, n. 1, p. 1, doi. 10.1038/s41467-020-17777-2
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- Article
Trajectory on‐the‐fly molecular dynamics approach to tunneling splitting in the electronic excited state: A case of tropolone.
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- Journal of Computational Chemistry, 2020, v. 41, n. 16, p. 1549, doi. 10.1002/jcc.26199
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- Article
Excited‐State Reactivity of [Mn(im)(CO)<sub>3</sub>(phen)]<sup>+</sup>: A Structural Exploration.
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- Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 72, doi. 10.1002/jcc.25535
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- Article
Implementation and performance of the artificial force induced reaction method in the GRRM17 program.
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- Journal of Computational Chemistry, 2018, v. 39, n. 4, p. 233, doi. 10.1002/jcc.25106
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- Article
Nontotally symmetric trifurcation of an S<sub>N</sub>2 reaction pathway.
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- Journal of Computational Chemistry, 2016, v. 37, n. 5, p. 487, doi. 10.1002/jcc.24241
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- Article