Density functional calculation of conformations and potentials of internal rotation in polychlorinated biphenyls.
- Published in:
- Journal of Structural Chemistry, 2005, v. 46, n. 2, p. 237, doi. 10.1007/s10947-006-0036-y
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- Publication type:
- Article
Works matching IS 00224766 AND DT 2005 AND VI 46 AND IP 2
Results: 28
1
2
Structure of valence band in cluster model for cytochrome- c-oxidase active centers.
- Published in:
- Journal of Structural Chemistry, 2005, v. 46, n. 2, p. 343, doi. 10.1007/s10947-006-0051-z
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- Publication type:
- Article
3
The absence of nitrone form in re-determined crystal structure of 2-hydroxyimino-3-methyl-4-nitro-2,5-dihydrothiophene 1,1-dioxide.
- Published in:
- Journal of Structural Chemistry, 2005, v. 46, n. 2, p. 376, doi. 10.1007/s10947-006-0057-6
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- Publication type:
- Article
4
Anomalous values of 〈Ŝ<sup>2</sup>〉 before and after annihilation of the first spin contaminant in UHF wave function.
- Published in:
- Journal of Structural Chemistry, 2005, v. 46, n. 2, p. 195, doi. 10.1007/s10947-006-0031-3
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- Article
5
Application of minimization methods in calculating atoms with several open shells.
- Published in:
- Journal of Structural Chemistry, 2005, v. 46, n. 2, p. 204, doi. 10.1007/s10947-006-0032-2
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- Publication type:
- Article
6
Ab initio calculation of nitrogen oxide dimer structure and its anion-radical.
- Published in:
- Journal of Structural Chemistry, 2005, v. 46, n. 2, p. 213, doi. 10.1007/s10947-006-0033-1
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- Publication type:
- Article
7
Correlation between structure and spectral characteristics of rhodium(I) chelate dicarbonyl complexes and their electron.
- Published in:
- Journal of Structural Chemistry, 2005, v. 46, n. 2, p. 220, doi. 10.1007/s10947-006-0034-0
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- Publication type:
- Article
8
Quantum chemical study of complexation effects of monomethyl mercury cation with inorganic ligands (Cl, Br, I, HO, HS, HSe) in aqueous medium.
- Published in:
- Journal of Structural Chemistry, 2005, v. 46, n. 2, p. 230, doi. 10.1007/s10947-006-0035-z
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- Publication type:
- Article
9
Unusual lability of intramolecular coordination bond O→Si N-(trifluorosilylmethyl)succinimide.
- Published in:
- Journal of Structural Chemistry, 2005, v. 46, n. 2, p. 248, doi. 10.1007/s10947-006-0038-9
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- Article
10
Prediction of olefin IR spectra reasoning from their mass spectra.
- Published in:
- Journal of Structural Chemistry, 2005, v. 46, n. 2, p. 243, doi. 10.1007/s10947-006-0037-x
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- Publication type:
- Article
11
Structural contribution to the effect of hydrophobic hydration of noble gases.
- Published in:
- Journal of Structural Chemistry, 2005, v. 46, n. 2, p. 253, doi. 10.1007/s10947-006-0039-8
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- Publication type:
- Article
12
Structure of interparticle space in great noncrystalline packings of Lennard-Jones atoms and its influence on diffusional mobility of admixture particles.
- Published in:
- Journal of Structural Chemistry, 2005, v. 46, n. 2, p. 264, doi. 10.1007/s10947-006-0040-2
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- Publication type:
- Article
13
Molecular dynamics simulation of metastable ices IV and XII.
- Published in:
- Journal of Structural Chemistry, 2005, v. 46, n. 2, p. 276, doi. 10.1007/s10947-006-0041-1
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- Publication type:
- Article
14
Solvation of amides of formic and acetic acids in water-glycerol mixture. Additivity of thermochemical characteristics of solutions.
- Published in:
- Journal of Structural Chemistry, 2005, v. 46, n. 2, p. 285, doi. 10.1007/s10947-006-0042-0
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- Publication type:
- Article
15
Computer modeling of complex molecule isomerization using supercomputer of MBC 1000 type.
- Published in:
- Journal of Structural Chemistry, 2005, v. 46, n. 2, p. 295, doi. 10.1007/s10947-006-0043-z
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- Publication type:
- Article
16
To basis of the phenomenological method of atom-atom potentials.
- Published in:
- Journal of Structural Chemistry, 2005, v. 46, n. 2, p. 303, doi. 10.1007/s10947-006-0044-y
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- Article
17
Chemical bonding evolution on compression of crystals.
- Published in:
- Journal of Structural Chemistry, 2005, v. 46, n. 2, p. 306, doi. 10.1007/s10947-006-0045-x
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- Article
18
Crystal structure of glycine phosphite C<sub>2</sub>H<sub>5</sub>NO<sub>2</sub>·H<sub>3</sub>PO<sub>3</sub>.
- Published in:
- Journal of Structural Chemistry, 2005, v. 46, n. 2, p. 315, doi. 10.1007/s10947-006-0046-9
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- Publication type:
- Article
19
Volatility and crystal lattice energy of palladium(II) chelates.
- Published in:
- Journal of Structural Chemistry, 2005, v. 46, n. 2, p. 320, doi. 10.1007/s10947-006-0047-8
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- Publication type:
- Article
20
Crystal structure and thermal investigation of bis-(1-thenoyl-4,4,4-trifluorobutan-1,3-dionato) lead(II).
- Published in:
- Journal of Structural Chemistry, 2005, v. 46, n. 2, p. 328, doi. 10.1007/s10947-006-0048-7
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- Publication type:
- Article
21
Crystal and molecular structure of N-(benzylimidazolyl-2)-O-methylcarbamate salts.
- Published in:
- Journal of Structural Chemistry, 2005, v. 46, n. 2, p. 334, doi. 10.1007/s10947-006-0049-6
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- Publication type:
- Article
22
Electronic structure and chemical bonding in K<sub>2</sub>V<sub>3</sub>O<sub>8</sub>.
- Published in:
- Journal of Structural Chemistry, 2005, v. 46, n. 2, p. 340, doi. 10.1007/s10947-006-0050-0
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- Publication type:
- Article
23
Theoretical reinvestigation of opposite electronic effects on bond lengths in thiophenols and thiophenolic radicals.
- Published in:
- Journal of Structural Chemistry, 2005, v. 46, n. 2, p. 347, doi. 10.1007/s10947-006-0052-y
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- Publication type:
- Article
24
Synthesis, structure, and thermal decomposition of a novel one-dimensional chain complex of manganese(II) with 2,2-diphenic acid and 1,10-phenanthroline.
- Published in:
- Journal of Structural Chemistry, 2005, v. 46, n. 2, p. 352, doi. 10.1007/s10947-006-0053-x
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- Publication type:
- Article
25
Crystal structure and quantum chemical investigation of 4-(3,4-dichlorphenyl)-1,2,4-triazole.
- Published in:
- Journal of Structural Chemistry, 2005, v. 46, n. 2, p. 358, doi. 10.1007/s10947-006-0054-9
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- Publication type:
- Article
26
Preparation and crystal structure of hydrated crystalline complex of ciprofloxacin and copper tetrachloride.
- Published in:
- Journal of Structural Chemistry, 2005, v. 46, n. 2, p. 363, doi. 10.1007/s10947-006-0055-8
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- Publication type:
- Article
27
Crystal structure of benzoic acid 4-nitrobenzylidenhydrazide.
- Published in:
- Journal of Structural Chemistry, 2005, v. 46, n. 2, p. 371, doi. 10.1007/s10947-006-0056-7
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- Publication type:
- Article
28
Crystal and molecular structure of 2-( o-hydroxyphenyl)-4,6-diphenylpyridine.
- Published in:
- Journal of Structural Chemistry, 2005, v. 46, n. 2, p. 381, doi. 10.1007/s10947-006-0058-5
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- Publication type:
- Article