Works matching IS 01928651 AND DT 2018 AND VI 39 AND IP 16
Results: 10
Cover Image, Volume 39, Issue 16.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 16, p. i, doi. 10.1002/jcc.25344
- Publication type:
- Article
<italic>TopoMS</italic>: Comprehensive topological exploration for molecular and condensed‐matter systems.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 16, p. 936, doi. 10.1002/jcc.25181
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- Article
Negative influence of p<italic>K</italic><sub>a</sub> on activation energy barrier: A case study for double proton transfer reaction in inorganic acid dimers.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 16, p. 993, doi. 10.1002/jcc.25177
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- Article
Study of the affinity between the protein kinase PKA and homoarginine‐containing peptides derived from kemptide: Free energy perturbation (FEP) calculations.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 16, p. 986, doi. 10.1002/jcc.25176
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- Article
FALDI‐based decomposition of an atomic interaction line leads to 3D representation of the multicenter nature of interactions.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 16, p. 973, doi. 10.1002/jcc.25175
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- Article
Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal–organic frameworks.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 16, p. 999, doi. 10.1002/jcc.25173
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- Publication type:
- Article
All‐electron relativistic computations on the low‐lying electronic states, bond length, and vibrational frequency of CeF diatomic molecule with spin–orbit coupling effects.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 16, p. 964, doi. 10.1002/jcc.25171
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- Article
Frenkel‐exciton decomposition analysis of circular dichroism and circularly polarized luminescence for multichromophoric systems.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 16, p. 931, doi. 10.1002/jcc.25169
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- Publication type:
- Article
Interpretation of ANN‐based QSAR models for prediction of antioxidant activity of flavonoids.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 16, p. 953, doi. 10.1002/jcc.25168
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- Publication type:
- Article
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 16, p. 925, doi. 10.1002/jcc.24984
- Publication type:
- Article