Estimating and modeling charge transfer from the SAPT induction energy.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 26, p. 2222, doi. 10.1002/jcc.24864
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2017 AND VI 38 AND IP 26
Results: 10
1
2
A DFT study on 1,4-dihydro-1,4-azaborinine annulated linear polyacenes: Absorption spectra, singlet-triplet energy gap, aromaticity, and HOMO-LUMO energy modulation.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 26, p. 2232, doi. 10.1002/jcc.24868
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- Publication type:
- Article
3
Multistructural microiteration technique for geometry optimization and reaction path calculation in large systems.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 26, p. 2213, doi. 10.1002/jcc.24857
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- Publication type:
- Article
4
Cover Image, Volume 38, Issue 26.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 26, p. i, doi. 10.1002/jcc.24921
- Publication type:
- Article
5
Formation of Stone-Wales edge: Multistep reconstruction and growth mechanisms of zigzag nanographene.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 26, p. 2241, doi. 10.1002/jcc.24871
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- Publication type:
- Article
6
An interaction energy driven biased sampling technique: A faster route to ionization spectra in condensed phase.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 26, p. 2248, doi. 10.1002/jcc.24875
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- Publication type:
- Article
7
A new nonempirical tuning scheme with single self-consistent field calculation: Comparison with global and IP-tuned range-separated functional.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 26, p. 2258, doi. 10.1002/jcc.24876
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- Publication type:
- Article
8
Mechanistic investigation inspired 'on water' reaction for hydrobromic acid-catalyzed Friedel-Crafts-type reaction of β-naphthol and formaldehyde.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 26, p. 2268, doi. 10.1002/jcc.24877
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- Publication type:
- Article
9
Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 26, p. 2276, doi. 10.1002/jcc.24878
- By:
- Publication type:
- Article
10
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 26, p. 2207, doi. 10.1002/jcc.24580
- Publication type:
- Article