Theoretical investigation on enantioselective Biginelli reaction catalyzed by natural tartaric acid.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 9, p. 2031, doi. 10.1002/qua.22481
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- Publication type:
- Article
Works matching IS 00207608 AND DT 2011 AND VI 111 AND IP 9
Results: 31
1
2
Structure and optical spectra of bis(pyrrol-2-ylmethyleneamine) complexes: A DFT and TDDFT study of the self-assembly complexes of bis(pyrrol-2-ylmethyleneamine) ligands linked by alkyl spacers with Cu(II).
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 9, p. 2099, doi. 10.1002/qua.22492
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- Publication type:
- Article
3
Whether there is a hardness equalization principle analogous to the electronegativity equalization principle-A quest.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 9, p. 1961, doi. 10.1002/qua.22508
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- Publication type:
- Article
4
Spectroscopic characterization of aminoacetonitrile, its ions and protonated aminoacetonitrile using quantum chemical methods.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 9, p. 2064, doi. 10.1002/qua.22485
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- Publication type:
- Article
5
Theoretical estimates of the IR spectrum of formamide intercalated into kaolinite.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 9, p. 2137, doi. 10.1002/qua.22496
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- Publication type:
- Article
6
On experimental versus theoretically calculated properties of thiadiazole derivatives.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 9, p. 1879, doi. 10.1002/qua.22478
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- Publication type:
- Article
7
Configuration interaction calculations on the.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 9, p. 1921, doi. 10.1002/qua.22489
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- Publication type:
- Article
8
A new approach to the exact and approximate anharmonic vibrational partition function of diatomic and polyatomic molecules utilizing Morse and Rosen-Morse oscillators.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 9, p. 1885, doi. 10.1002/qua.22480
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- Publication type:
- Article
9
First principles investigation on the key factors of broad absorption spectra and electronic properties for oligothiophene and its derivatives for solar cells.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 9, p. 2089, doi. 10.1002/qua.22491
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- Publication type:
- Article
10
The nitric oxide adsorption on gold neutral, cation, and anion atoms: A comparative ab initio MRCI-MRPT2 studies.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 9, p. 2054, doi. 10.1002/qua.22484
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- Publication type:
- Article
11
Toward a regional quantum description of the positronic systems: Primary considerations.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 9, p. 1970, doi. 10.1002/qua.22495
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- Publication type:
- Article
12
Approximate solutions of the Schrödinger equation with the generalized Morse potential model including the centrifugal term.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 9, p. 1870, doi. 10.1002/qua.22477
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- Publication type:
- Article
13
A DFT study of a novel oxime anticancer trans platinum complex: Monofunctional and bifunctional binding to purine bases.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 9, p. 1907, doi. 10.1002/qua.22488
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- Publication type:
- Article
14
A quest for the algorithm for evaluating the molecular hardness.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 9, p. 1931, doi. 10.1002/qua.22499
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- Publication type:
- Article
15
Multiphoton association reaction He + H.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 9, p. 2117, doi. 10.1002/qua.22502
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- Publication type:
- Article
16
Ergodicity and rapid electron delocalization - The dynamical mechanism of atomic reactivity and covalent bonding.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 9, p. 2072, doi. 10.1002/qua.22490
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- Publication type:
- Article
17
A perturbation theory without energy corrections.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 9, p. 1950, doi. 10.1002/qua.22506
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- Publication type:
- Article
18
Computational study of FOX-7 synthesis in a solvated reaction system.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 9, p. 1859, doi. 10.1002/qua.22472
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- Publication type:
- Article
19
Uranyl complexation by monodentate nitrogen donor ligands. A relativistic density functional study.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 9, p. 2045, doi. 10.1002/qua.22483
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- Publication type:
- Article
20
Hydrogen atom abstraction reactions of the sugar moiety of 2′-deoxyguanosine with an OH radical: A quantum chemical study.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 9, p. 2160, doi. 10.1002/qua.22494
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- Publication type:
- Article
21
Ab initio calculations of surface electronic states in indium oxide.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 9, p. 1902, doi. 10.1002/qua.22487
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- Publication type:
- Article
22
Theoretical study on structures and vibrational spectra of M.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 9, p. 2109, doi. 10.1002/qua.22498
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- Publication type:
- Article
23
An ONIOM and DFT study of water and ammonia adsorption on anatase TiO.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 9, p. 2149, doi. 10.1002/qua.22501
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- Publication type:
- Article
24
DFT study of the structure and property of small organic hole-transporting molecules.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 9, p. 2039, doi. 10.1002/qua.22482
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- Publication type:
- Article
25
Theoretical study of third-row transition metal monofluorides.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 9, p. 2014, doi. 10.1002/qua.22475
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- Publication type:
- Article
26
The impact of basis set superposition error on the structure of ππ dimers.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 9, p. 1893, doi. 10.1002/qua.22486
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- Publication type:
- Article
27
Theoretical study of the reactions of lanthanide ions (Ce.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 9, p. 2021, doi. 10.1002/qua.22479
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- Publication type:
- Article
28
The quantum theory of atoms in positronic molecules: The subsystem variational procedure.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 9, p. 1999, doi. 10.1002/qua.22881
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- Article
29
The quantum theory of atoms in positronic molecules: A case study on diatomic species.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 9, p. 1982, doi. 10.1002/qua.22805
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- Article
30
Determination of some descriptors of the real world working on the fundamental identity of the basic concept and the origin of the electronegativity and the global hardness of atoms, part 1: Evaluation of internuclear bond distance of some heteronuclear diatomics
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 9, p. 1942, doi. 10.1002/qua.22500
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- Article
31
Combined experimental and computational modeling studies on 4-[(2-hydroxy-3-methylbenzylidene) amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 9, p. 2123, doi. 10.1002/qua.22504
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- Publication type:
- Article