Works matching IS 00207608 AND DT 2006 AND VI 106 AND IP 6

Results: 20

Theoretical study of the substituent effect on the intramolecular hydrogen bonds in di(4-hydroxycoumarin) derivatives.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 6, p. 1304, doi. 10.1002/qua.20886

By:

Mihaylov, Tzvetan;
Georgieva, Ivelina;
Bauer, Günther;
Kostova, Irena;
Manolov, Ilia;
Trendafilova, Natasha

Publication type:

Article

Computational study of titanium (IV) complexes with organic chromophores.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 6, p. 1291, doi. 10.1002/qua.20885

By:

Kondov, Ivan;
Wang, Haobin;
Thoss, Michael

Publication type:

Article

Quantum chemical model study of the acyl migration in 2′(3′)-formylnucleosides.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 6, p. 1346, doi. 10.1002/qua.20892

By:

Rangelov, Miroslav A.;
Vayssilov, Georgi N.;
Petkov, Dimiter D.

Publication type:

Article

Molecular orbital investigation of various reaction pathways in reaction of ketones with bromoform.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 6, p. 1323, doi. 10.1002/qua.20888

By:

Vitnik, Željko J.;
Kiricojević, Vesna D.;
Ivanović, Milovan D.;
Juranić, Ivan O.

Publication type:

Article

Computational and experimental studies on the IR spectra and structure of the simplest nitriles (C1 and C2), their anions, and radicals.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 6, p. 1316, doi. 10.1002/qua.20887

By:

Georgieva, Miglena K.;
Velcheva, Evelina A.

Publication type:

Article

Computational study of maleamic acid cyclodehydration with acetic anhydride.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 6, p. 1330, doi. 10.1002/qua.20889

By:

Constantinescu, Mircea;
Ivanov, Daniela

Publication type:

Article

Computational study of energies and structures of 2,4,6-pyrimidinetrione and its anions.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 6, p. 1338, doi. 10.1002/qua.20891

By:

Daskalova, Lalka I.;
Binev, Ivan

Publication type:

Article

Density functional study of the interaction of 3-(ω-bromoacetyl)coumarin with phosphites.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 6, p. 1357, doi. 10.1002/qua.20893

By:

Nathaniel, Rachel;
Mineva, Tzonka;
Nikolova, Rositca;
Bojilova, Anka

Publication type:

Article

Anharmonic vibrational spectra of acetylacetone.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 6, p. 1367, doi. 10.1002/qua.20894

By:

Matanović, I.;
Došlić, N.

Publication type:

Article

Physisorption of N2 on graphene platelets: An Ab initio study.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 6, p. 1375, doi. 10.1002/qua.20895

By:

Zhechkov, Lyuben;
Heine, Thomas;
Seifert, Gotthard

Publication type:

Article

Effect of solvation and intermolecular interactions on the structure and optical properties of PANI oligomers.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 6, p. 1383, doi. 10.1002/qua.20896

By:

Ivanova, A.;
Madjarova, G.;
Tadjer, A.;
Gospodinova, N.

Publication type:

Article

Orbital hardness tensors from hydrogen through xenon from Kohn–Sham perturbed orbitals.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 6, p. 1396, doi. 10.1002/qua.20897

By:

Mineva, Tzonka;
Heine, Thomas

Publication type:

Article

Multipole moments and polarizability of molecular systems with D3h symmetry in orbitally degenerate states.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 6, p. 1413, doi. 10.1002/qua.20899

By:

Ogurtsov, I. Ya.;
Balan, I.;
Munteanu, G.

Publication type:

Article

Multiobjective Tabu Search method used in chemistry.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 6, p. 1406, doi. 10.1002/qua.20898

By:

Rusu, T.;
Bulacovschi, V.

Publication type:

Article

Theory of tip-dependent imaging of adsorbates in the STM: CO on Cu(111).

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 6, p. 1419, doi. 10.1002/qua.20900

By:

Drakova, D.;
Nedjalkova, M.;
Doyen, G.

Publication type:

Article

QSAR and 3D QSAR of inhibitors of the epidermal growth factor receptor.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 6, p. 1432, doi. 10.1002/qua.20901

By:

Pinto‐Bazurco, Mariano;
Tsakovska, Ivanka;
Pajeva, Ilza

Publication type:

Article

Neural network-based modeling for semi-batch and nonisothermal free radical polymerization.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 6, p. 1445, doi. 10.1002/qua.20902

By:

Curteanu, Silvia;
Petrila, Corneliu

Publication type:

Article

Theoretical study of some verapamil derivatives.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 6, p. 1457, doi. 10.1002/qua.20903

By:

Ionescu, Sorana;
Diaconu, Carmen C.;
Hillebrand, Mihaela

Publication type:

Article

Preface.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 6, p. 1285, doi. 10.1002/qua.20904

By:

Vayssilov, Georgi;
Mineva, Tzonka

Publication type:

Article

List of participants.

Published in:: International Journal of Quantum Chemistry, 2006, v. 106, n. 6, p. 1286, doi. 10.1002/qua.20905
Publication type:: Article

Works matching IS 00207608 AND DT 2006 AND VI 106 AND IP 6

Theoretical study of the substituent effect on the intramolecular hydrogen bonds in di(4-hydroxycoumarin) derivatives.

Computational study of titanium (IV) complexes with organic chromophores.

Quantum chemical model study of the acyl migration in 2′(3′)-formylnucleosides.

Molecular orbital investigation of various reaction pathways in reaction of ketones with bromoform.

Computational and experimental studies on the IR spectra and structure of the simplest nitriles (C<sub>1</sub> and C<sub>2</sub>), their anions, and radicals.

Computational study of maleamic acid cyclodehydration with acetic anhydride.

Computational study of energies and structures of 2,4,6-pyrimidinetrione and its anions.

Density functional study of the interaction of 3-(ω-bromoacetyl)coumarin with phosphites.

Anharmonic vibrational spectra of acetylacetone.

Physisorption of N<sub>2</sub> on graphene platelets: An Ab initio study.

Effect of solvation and intermolecular interactions on the structure and optical properties of PANI oligomers.

Orbital hardness tensors from hydrogen through xenon from Kohn–Sham perturbed orbitals.

Multipole moments and polarizability of molecular systems with D<sub>3h</sub> symmetry in orbitally degenerate states.

Multiobjective Tabu Search method used in chemistry.

Theory of tip-dependent imaging of adsorbates in the STM: CO on Cu(111).

QSAR and 3D QSAR of inhibitors of the epidermal growth factor receptor.

Neural network-based modeling for semi-batch and nonisothermal free radical polymerization.

Theoretical study of some verapamil derivatives.

Preface.

List of participants.