Electron pairing and chemical bonds. Electron fluctuation and pair localization in ELF domains.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 12, p. 1205, doi. 10.1002/jcc.20257
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2005 AND VI 26 AND IP 12
Results: 11
1
2
Computational analyses of singlet–singlet and singlet–triplet transitions in mononuclear gold-capped carbon-rich conjugated complexes.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 12, p. 1214, doi. 10.1002/jcc.20258
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- Publication type:
- Article
3
Adaptation of a fast Fourier transform-based docking algorithm for protein design.
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- Journal of Computational Chemistry, 2005, v. 26, n. 12, p. 1222, doi. 10.1002/jcc.20252
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- Article
4
Conformations, energies, and intramolecular hydrogen bonds in dicarboxylic acids: Implications for the design of synthetic dicarboxylic acid receptors.
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- Journal of Computational Chemistry, 2005, v. 26, n. 12, p. 1233, doi. 10.1002/jcc.20259
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- Publication type:
- Article
5
Optimization of auxiliary basis sets for the LEDO expansion and a projection technique for LEDO–DFT.
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- Journal of Computational Chemistry, 2005, v. 26, n. 12, p. 1242, doi. 10.1002/jcc.20260
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- Article
6
Multistate active spaces from local CAS-SCF molecular orbitals: The photodissociation of HFCO as an example.
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- Journal of Computational Chemistry, 2005, v. 26, n. 12, p. 1254, doi. 10.1002/jcc.20262
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- Article
7
Substituent effects on heats of formation, group interactions, and detonation properties of polyazidocubanes.
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- Journal of Computational Chemistry, 2005, v. 26, n. 12, p. 1263, doi. 10.1002/jcc.20263
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- Article
8
Lennard–Jones parameters for the combined QM/MM method using the B3LYP/6-31G*/AMBER potential.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 12, p. 1270, doi. 10.1002/jcc.20264
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- Article
9
A path from I<sub>h</sub> to C<sub>1</sub> symmetry for C<sub>20</sub> cage molecule.
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- Journal of Computational Chemistry, 2005, v. 26, n. 12, p. 1279, doi. 10.1002/jcc.20268
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- Article
10
Energetic and topological analyses of the oxidation reaction between Mo<sub>n</sub> (n = 1, 2) and N<sub>2</sub>O.
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- Journal of Computational Chemistry, 2005, v. 26, n. 12, p. 1284, doi. 10.1002/jcc.20269
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- Article
11
Absolute free energies of binding of peptide analogs to the HIV-1 protease from molecular dynamics simulations.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 12, p. 1294, doi. 10.1002/jcc.20270
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- Article