Natural bond orbital analysis: A critical overview of relationships to alternative bonding perspectives.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 30, p. 2363, doi. 10.1002/jcc.23060
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2012 AND VI 33 AND IP 30
Results: 8
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Calculating p K<sub>a</sub> values for substituted phenols and hydration energies for other compounds with the first-order fuzzy-border continuum solvation model.
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- Journal of Computational Chemistry, 2012, v. 33, n. 30, p. 2388, doi. 10.1002/jcc.23074
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- Article
3
Electronic fluxes during diels-alder reactions involving 1,2-benzoquinones: mechanistic insights from the analysis of electron localization function and catastrophe theory.
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- Journal of Computational Chemistry, 2012, v. 33, n. 30, p. 2400, doi. 10.1002/jcc.23085
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- Publication type:
- Article
4
Vibrational frequency scale factors for density functional theory and the polarization consistent basis sets.
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- Journal of Computational Chemistry, 2012, v. 33, n. 30, p. 2380, doi. 10.1002/jcc.23073
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- Article
5
Inside Cover, Volume 33, Issue 30.
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- Journal of Computational Chemistry, 2012, v. 33, n. 30, p. iii, doi. 10.1002/jcc.23160
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- Article
6
Cover Image, Volume 33, Issue 30.
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- Journal of Computational Chemistry, 2012, v. 33, n. 30, p. i, doi. 10.1002/jcc.23159
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- Article
7
MesoBioNano explorer-A universal program for multiscale computer simulations of complex molecular structure and dynamics.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 30, p. 2412, doi. 10.1002/jcc.23086
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- Article
8
Natural bond critical point analysis: Quantitative relationships between natural bond orbital-based and QTAIM-based topological descriptors of chemical bonding.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 30, p. 2440, doi. 10.1002/jcc.23057
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- Publication type:
- Article