Works matching IS 01928651 AND DT 2019 AND VI 40 AND IP 32
Results: 12
Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms‐in‐Molecules Descriptors, Binding Energies, and Energy Components of Symmetry‐Adapted Perturbation Theory.
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- Journal of Computational Chemistry, 2019, v. 40, n. 32, p. 2868, doi. 10.1002/jcc.26068
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Anticooperativity of FH···Cl<sup>−</sup> hydrogen bonds in [FH)<sub>n</sub>Cl]<sup>−</sup> clusters (n = 1...6).
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- Journal of Computational Chemistry, 2019, v. 40, n. 32, p. 2858, doi. 10.1002/jcc.26066
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Interpretation and Automatic Generation of Fermi‐Orbital Descriptors.
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- Journal of Computational Chemistry, 2019, v. 40, n. 32, p. 2843, doi. 10.1002/jcc.26062
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A Molecular Mechanics Model for Flavins.
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- Journal of Computational Chemistry, 2019, v. 40, n. 32, p. 2834, doi. 10.1002/jcc.26061
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The mechanism of ring‐opening polymerization of L‐lactide by ICl<sub>3</sub> catalysts: Halogen bond catalysis or participating in reactions?
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- Journal of Computational Chemistry, 2019, v. 40, n. 32, p. 2827, doi. 10.1002/jcc.26059
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Theoretical study of methane adsorption and C─H bond activation over Fe‐embedded graphene: Effect of external electric field.
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- Journal of Computational Chemistry, 2019, v. 40, n. 32, p. 2819, doi. 10.1002/jcc.26058
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Limitations of Global Hybrids in Predicting the Geometries and Torsional Energy Barriers of Dimeric Systems and the Role of Hartree Fock and DFT Exchange.
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- Journal of Computational Chemistry, 2019, v. 40, n. 32, p. 2810, doi. 10.1002/jcc.26056
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Solvation Free Energy Calculations: The Combination between the Implicitly Polarized Fixed‐charge Model and the Reference Potential Strategy.
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- Journal of Computational Chemistry, 2019, v. 40, n. 32, p. 2801, doi. 10.1002/jcc.26055
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AutoGridFR: Improvements on AutoDock Affinity Maps and Associated Software Tools.
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- Journal of Computational Chemistry, 2019, v. 40, n. 32, p. 2882, doi. 10.1002/jcc.26054
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Atomic Partitioning of the MPn (n = 2, 3, 4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms Method: A Fast and Accurate Electrostatic Potential Integral Approach.
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- Journal of Computational Chemistry, 2019, v. 40, n. 32, p. 2793, doi. 10.1002/jcc.26037
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Issue Information.
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- Journal of Computational Chemistry, 2019, v. 40, n. 32, p. 2787, doi. 10.1002/jcc.25516
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- Article
Cover Image, Volume 40, Issue 32.
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- Journal of Computational Chemistry, 2019, v. 40, n. 32, p. C1, doi. 10.1002/jcc.25391
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- Article