Works matching IS 01928651 AND DT 2019 AND VI 40 AND IP 30
Results: 10
WavePacket: A Matlab package for numerical quantum dynamics. III. Quantum‐classical simulations and surface hopping trajectories.
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- Journal of Computational Chemistry, 2019, v. 40, n. 30, p. 2677, doi. 10.1002/jcc.26045
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Divagations about the periodic table: Boolean hypercube and quantum similarity connections.
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- Journal of Computational Chemistry, 2019, v. 40, n. 30, p. 2653, doi. 10.1002/jcc.26044
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Physical nature of silane⋯carbene dimers revealed by state‐of‐the‐art ab initio calculations.
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- Journal of Computational Chemistry, 2019, v. 40, n. 30, p. 2643, doi. 10.1002/jcc.26043
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Thermal Effect on Positive Patterned Self‐Assembled Monolayer Grown from a Droplet of Alkanethiol.
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- Journal of Computational Chemistry, 2019, v. 40, n. 30, p. 2636, doi. 10.1002/jcc.26042
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Efficient Implementation of Cluster Expansion Models in Surface Kinetic Monte Carlo Simulations with Lateral Interactions: Subtraction Schemes, Supersites, and the Supercluster Contraction.
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- Journal of Computational Chemistry, 2019, v. 40, n. 30, p. 2664, doi. 10.1002/jcc.26041
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Extent of structural change during the reaction and its relationship to isoselectivity in polypropylene polymerization with ansa‐zirconocene/borate catalyst: A computational study.
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- Journal of Computational Chemistry, 2019, v. 40, n. 30, p. 2622, doi. 10.1002/jcc.26040
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Understanding the Role of Surface Oxygen in Hg Removal on Un‐Doped and Mn/Fe‐Doped CeO<sub>2</sub>(111).
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- Journal of Computational Chemistry, 2019, v. 40, n. 30, p. 2611, doi. 10.1002/jcc.26038
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Vorticity: Simplifying the analysis of the current density.
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- Journal of Computational Chemistry, 2019, v. 40, n. 30, p. 2602, doi. 10.1002/jcc.26018
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Issue Information.
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- Journal of Computational Chemistry, 2019, v. 40, n. 30, p. 2597, doi. 10.1002/jcc.25512
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Cover Image, Volume 40, Issue 30.
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- Journal of Computational Chemistry, 2019, v. 40, n. 30, p. C1, doi. 10.1002/jcc.25464
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- Article