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Hydrogen bond energy estimation (H‐BEE) in large molecular clusters: A Python program for quantum chemical investigations.
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- Journal of Computational Chemistry, 2024, v. 45, n. 5, p. 274, doi. 10.1002/jcc.27237
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High throughput selection of organic cathode materials.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 5, p. 264, doi. 10.1002/jcc.27236
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- Article
Insights into the mechanism of [3+2] cycloaddition reactions between N‐benzyl fluoro nitrone and maleimides, its selectivity and solvent effects.
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- Journal of Computational Chemistry, 2024, v. 45, n. 5, p. 284, doi. 10.1002/jcc.27235
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- Article
Microsecond dynamics of H10N7 influenza neuraminidase reveals the plasticity of loop regions and drug resistance due to the R292K mutation.
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- Journal of Computational Chemistry, 2024, v. 45, n. 5, p. 247, doi. 10.1002/jcc.27234
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- Article
Mechanisms of CH<sub>4</sub> activation over oxygen‐preadsorbed transition metals by ReaxFF and AIMD simulations.
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- Journal of Computational Chemistry, 2024, v. 45, n. 5, p. 238, doi. 10.1002/jcc.27233
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- Article
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 5, p. 233, doi. 10.1002/jcc.27138
- Publication type:
- Article