Works matching IS 01928651 AND DT 2024 AND VI 45 AND IP 11
Results: 11
Predicting the catalytic activities of transition metal (Cr, Fe, Co, Ni) complexes towards ethylene polymerization by machine learning.
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- Journal of Computational Chemistry, 2024, v. 45, n. 11, p. 798, doi. 10.1002/jcc.27291
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Four‐dimensional imaging for cryo‐electron microscopy experiments using molecular simulations and manifold learning.
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- Journal of Computational Chemistry, 2024, v. 45, n. 11, p. 738, doi. 10.1002/jcc.27290
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Isomerism of CH2SO: Accurate structural, energetic, and spectroscopic characterization.
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- Journal of Computational Chemistry, 2024, v. 45, n. 11, p. 777, doi. 10.1002/jcc.27283
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- Article
Ground and excited state charge transfer at aqueous nanodiamonds.
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- Journal of Computational Chemistry, 2024, v. 45, n. 11, p. 710, doi. 10.1002/jcc.27279
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Automated preparation of nanoscopic structures: Graph‐based sequence analysis, mismatch detection, and pH‐consistent protonation with uncertainty estimates.
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- Journal of Computational Chemistry, 2024, v. 45, n. 11, p. 761, doi. 10.1002/jcc.27276
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- Article
Small molecule activation by sila/germa boryne species.
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- Journal of Computational Chemistry, 2024, v. 45, n. 11, p. 804, doi. 10.1002/jcc.27275
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- Article
Periselectivity and ambimodal transition states in cycloadditions of tetrachloro‐o‐benzoquinone with 6,6‐dimethylfulvene.
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- Journal of Computational Chemistry, 2024, v. 45, n. 11, p. 752, doi. 10.1002/jcc.27264
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Coupling finite and boundary element methods to solve the Poisson–Boltzmann equation for electrostatics in molecular solvation.
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- Journal of Computational Chemistry, 2024, v. 45, n. 11, p. 787, doi. 10.1002/jcc.27262
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- Article
How delocalized are the polyacenes?
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- Journal of Computational Chemistry, 2024, v. 45, n. 11, p. 701, doi. 10.1002/jcc.27258
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- Article
Soft‐sphere continuum solvation models for nonaqueous solvents.
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- Journal of Computational Chemistry, 2024, v. 45, n. 11, p. 719, doi. 10.1002/jcc.27254
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- Article
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 11, p. 695, doi. 10.1002/jcc.27144
- Publication type:
- Article