Works matching IS 00207608 AND DT 2012 AND VI 112 AND IP 14

Results: 13

Spectroscopic constants and molecular properties of the X2Π and a4Σ− electronic states of the SiF radical.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 14, p. 2615, doi. 10.1002/qua.23275

By:

Shi, De‐Heng;
Li, Wen‐Tao;
Sun, Jin‐Feng;
Zhu, Zun‐Lue;
Liu, Yu‐Fang

Publication type:

Article

Diffusion monte carlo study of the hydrogen molecules adsorbed on C4H3Li.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 14, p. 2627, doi. 10.1002/qua.23278

By:

Jiang, Xiaoxu;
Cheng, Xinlu;
Chen, Guanyu;
Zhang, Hong

Publication type:

Article

Robust half-metallicity of AlCoN and AlNiN.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 14, p. 2668, doi. 10.1002/qua.23264

By:

Arif, S.;
Ahmad, Iftikhar;
Amin, B.;
Maqbool, M.

Publication type:

Article

Computational study of the patterns of weaker intramolecular hydrogen bonds stabilizing acylphloroglucinols.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 14, p. 2650, doi. 10.1002/qua.23280

By:

Mammino, Liliana;
Kabanda, Mwadham M.

Publication type:

Article

Does one-photon photocyclization of trans-diarylethylenes involve adiabatic trans-to-cis photoisomerization? potential energy surface calculations for 1-styrylnaphthalene.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 14, p. 2643, doi. 10.1002/qua.23227

By:

Budyka, Mikhayl F.

Publication type:

Article

Calculation of a divergence-free lamb shift.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 14, p. 2632, doi. 10.1002/qua.23279

By:

Ritchie, Burke

Publication type:

Article

The influence of hydrophobic amino acid side groups on the acidity of the aromatic imidazole ring of histidine: A theoretical study.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 14, p. 2675, doi. 10.1002/qua.23270

By:

Najafabadi, Reza Izadi;
Housaindokht, Mohammad Reza;
Sadeghi Googheri, Mohammad Sadegh;
Sargolzaei, Mohsen;
Izadyar, Mohammad

Publication type:

Article

Solitonic waves in polyene dications and principles of charge carrier localization in π-conjugated organic materials.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 14, p. 2659, doi. 10.1002/qua.23281

By:

Gerasov, Andrii O.;
Nayyar, Iffat H.;
Masunov, Artëm E.;
Przhonska, Olga V.;
Kachkovsky, Olexiy D.;
Melnyk, Dmytro O.;
Ryabitsky, Olexiy B.;
Viniychuk, Olexander O.

Publication type:

Article

Local angular momentum as ring strain descriptor.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 14, p. 2623, doi. 10.1002/qua.23277

By:

Azami, S. M.;
Kheirmand, M.;
Rezaei, G.

Publication type:

Article

Erratum: On the dirac-kepler problem. The johnson-lippmann operator, supersymmetry, and normal-mode representations.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 14, p. 2690, doi. 10.1002/qua.23221

By:

Dahl, Jens Peder;
Jørgensen, Thomas

Publication type:

Article

Relativistic many-body theory: A new field-theoretical approach.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 14, p. 2688, doi. 10.1002/qua.23291

By:

Fritzsche, S.

Publication type:

Article

Quantum molecular similarity analysis and quantitative definition of catecholamines with respect to biogenic monoamines associated: Scale alpha and beta of quantitative convergence.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 14, p. 2637, doi. 10.1002/qua.23284

By:

Morales‐Bayuelo, Alejandro;
Torres, Juan;
Vivas‐Reyes, Ricardo

Publication type:

Article

Theoretical study of the chemical reactivity and molecular quantum similarity in a series of derivatives of 2-adamantyl-thiazolidine-4-one using density functional theory and the topo-geometrical superposition approach.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 14, p. 2681, doi. 10.1002/qua.23288

By:

Morales‐Bayuelo, Alejandro;
Baldiris, Rosa;
Torres, Juan;
Torres, Juan E.;
Vivas‐Reyes, Ricardo

Publication type:

Article

Works matching IS 00207608 AND DT 2012 AND VI 112 AND IP 14

Spectroscopic constants and molecular properties of the X<sup>2</sup>Π and a<sup>4</sup>Σ<sup>−</sup> electronic states of the SiF radical.

Diffusion monte carlo study of the hydrogen molecules adsorbed on C<sub>4</sub>H<sub>3</sub>Li.

Robust half-metallicity of AlCoN and AlNiN.

Computational study of the patterns of weaker intramolecular hydrogen bonds stabilizing acylphloroglucinols.

Does one-photon photocyclization of trans-diarylethylenes involve adiabatic trans-to-cis photoisomerization? potential energy surface calculations for 1-styrylnaphthalene.

Calculation of a divergence-free lamb shift.

The influence of hydrophobic amino acid side groups on the acidity of the aromatic imidazole ring of histidine: A theoretical study.

Solitonic waves in polyene dications and principles of charge carrier localization in π-conjugated organic materials.

Local angular momentum as ring strain descriptor.

Erratum: On the dirac-kepler problem. The johnson-lippmann operator, supersymmetry, and normal-mode representations.

Relativistic many-body theory: A new field-theoretical approach.

Quantum molecular similarity analysis and quantitative definition of catecholamines with respect to biogenic monoamines associated: Scale alpha and beta of quantitative convergence.

Theoretical study of the chemical reactivity and molecular quantum similarity in a series of derivatives of 2-adamantyl-thiazolidine-4-one using density functional theory and the topo-geometrical superposition approach.