Works matching IS 01928651 AND DT 2019 AND VI 40 AND IP 13
Results: 9
Insight into spin–orbital interaction using MCSCF method: A special analysis of the <sup>1</sup>Σ<sub>g</sub><sup>+</sup> electronic state in C<sub>2</sub> and the linear polyacetylenic C<sub>4</sub> and C<sub>6</sub>.
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- Journal of Computational Chemistry, 2019, v. 40, n. 13, p. 1338, doi. 10.1002/jcc.25814
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Electronic structure benchmark calculations of inorganic and biochemical carboxylation reactions.
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- Journal of Computational Chemistry, 2019, v. 40, n. 13, p. 1401, doi. 10.1002/jcc.25795
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Cover Image, Volume 40, Issue 13.
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- Journal of Computational Chemistry, 2019, v. 40, n. 13, p. C1, doi. 10.1002/jcc.25415
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Remarkable shifts of C<sub>sp2</sub>‐H and O‐H stretching frequencies and stability of complexes of formic acid with formaldehydes and thioformaldehydes.
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- Journal of Computational Chemistry, 2019, v. 40, n. 13, p. 1387, doi. 10.1002/jcc.25793
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Electronic and geometric structure analysis of neutral and anionic alkali metal complexes of the CX series (X = O, S, Se, Te, Po): The case of M(CX)<sub>n = 1–4</sub> (M = Li, Na) and their dimers.
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- Journal of Computational Chemistry, 2019, v. 40, n. 13, p. 1344, doi. 10.1002/jcc.25791
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mHDFS‐HoF: A generalized multilevel homodesmotic fragment‐separation reaction based program for heat‐of‐formation calculation for acyclic hydrocarbons.
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- Journal of Computational Chemistry, 2019, v. 40, n. 13, p. 1360, doi. 10.1002/jcc.25790
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Investigation of two‐dimensional hf‐based MXenes as the anode materials for li/na‐ion batteries: A DFT study.
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- Journal of Computational Chemistry, 2019, v. 40, n. 13, p. 1352, doi. 10.1002/jcc.25789
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Issue Information.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 13, p. 1333, doi. 10.1002/jcc.25418
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- Article
Catalytic performance of bis(imino)pyridine Fe/Co complexes toward ethylene polymerization by 2D‐/3D‐QSPR modeling.
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- Journal of Computational Chemistry, 2019, v. 40, n. 13, p. 1374, doi. 10.1002/jcc.25792
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- Article