Works matching IS 00207608 AND DT 2005 AND VI 101 AND IP 1

Results: 15

Continuum eigen‐functions of 1‐D time‐independent Schrödinger equation solved by symplectic algorithm.

Published in:

International Journal of Quantum Chemistry, 2005, v. 101, n. 1, p. 21, doi. 10.1002/qua.20212

By:

Qi, Yue‐Ying;
Liu, Xue‐Shen;
Ding, Pei‐Zhu

Publication type:

Article

Structures and isomerization of neutral and zwitterion serine–water clusters: Computational study.

Published in:

International Journal of Quantum Chemistry, 2005, v. 101, n. 1, p. 55, doi. 10.1002/qua.20269

By:

Jeon, In‐Sun;
Ahn, Doo‐Sik;
Park, Sung‐Woo;
Lee, Sungyul;
Kim, Bongsoo

Publication type:

Article

Confined systems and the modified virial theorem from semiclassical considerations.

Published in:

International Journal of Quantum Chemistry, 2005, v. 101, n. 1, p. 27, doi. 10.1002/qua.20220

By:

Mukhopadhyay, S.;
Bhattacharyya, K.

Publication type:

Article

Theoretical study of stabling function of the NO to the (CH3)3CO · radical.

Published in:

International Journal of Quantum Chemistry, 2005, v. 101, n. 1, p. 113, doi. 10.1002/qua.20218

By:

Zhao, Hongmei;
Liu, Kun;
Ma, Siyu;
Li, Zonghe

Publication type:

Article

Theoretical investigation of ion pair SN2 reactions of alkali isothiocyanates with alkyl halides. Part 1. Reaction of lithium isothiocyanate and methyl fluoride with inversion mechanism.

Published in:

International Journal of Quantum Chemistry, 2005, v. 101, n. 1, p. 104, doi. 10.1002/qua.20213

By:

Zhu, Hua‐Jie;
Ren, Yi;
Ren, Jie;
Chu, San‐Yan

Publication type:

Article

Erratum: Fillmore Freeman, Nina Asgari, Behrooz Entezam, Faranak Gomarooni, Jolene Mac, Monet H. Nguyen, Nhu N. T. Nguyen, Thao P. Nguyen, Ngoc B. Pham, Perveen Sultana, Timothy S. Welch, Bagrat A. Shainyan, “Computational study of sulfoxides of thiacyclohexane, 4‐silathiacyclohexane, 4‐fluoro‐4‐silathiacyclohexane, and 4,4‐difluoro‐4‐silathiacyclohexane: Relative energies of conformations and sulfinyl oxygen stabilized pentacoordinate silicon in boat and twist structures,” International Journal of Quantum Chemistry (2004)

Published in:

International Journal of Quantum Chemistry, 2005, v. 101, n. 1, p. 118, doi. 10.1002/qua.20354

By:

Freeman, Fillmore;
Asgari, Nina;
Entezam, Behrooz;
Gomarooni, Faranak;
Mac, Jolene;
Nguyen, Monet H.;
Nguyen, Nhu N. T.;
Nguyen, Thao P.;
Pham, Ngoc B.;
Sultana, Perveen;
Welch, Timothy S.;
Shainyan, Bagrat A.

Publication type:

Article

Theoretical study of one‐carbon unit transfer between methyl‐AICA and N1‐methyl‐N1‐acryloyl‐formamide.

Published in:

International Journal of Quantum Chemistry, 2005, v. 101, n. 1, p. 33, doi. 10.1002/qua.20201

By:

Qiao, Qing‐An;
Cai, Zheng‐Ting;
Feng, Da‐Cheng;
Jiang, Yuan‐Sheng

Publication type:

Article

Ground and first‐excited global potential energy surfaces of the H2O+—He complex: Predictions of ion mobilitiesThis article contains supplementary material available via the Internet at http://www.interscience.wiley.com/jpages/0020‐7608/suppmat.

Published in:

International Journal of Quantum Chemistry, 2005, v. 101, n. 1, p. 1, doi. 10.1002/qua.20199

By:

Chen, Xin;
Thachuk, M.

Publication type:

Article

Hydrogen bonding interaction in sarcosine–water complex using ab initio and DFT method.

Published in:

International Journal of Quantum Chemistry, 2005, v. 101, n. 1, p. 97, doi. 10.1002/qua.20196

By:

Chaudhari, Ajay;
Sahu, Prabhat K.;
Lee, Shyi‐Long

Publication type:

Article

Ab initio study of reactions of 1‐halogen‐3‐methoxy‐1‐propynes with Grignard reagentThis article was presented at the Eleventh International Congress of Quantum Chemistry held at Bonn, July 20–26, 2003.

Published in:

International Journal of Quantum Chemistry, 2005, v. 101, n. 1, p. 90, doi. 10.1002/qua.20195

By:

Ivanova, Nina M.

Publication type:

Article

Quantum chemical study of alternating N/B and N/C π bonds in (un)charged even‐membered 4n and 4n+2 cyclic systems and their related open systems.

Published in:

International Journal of Quantum Chemistry, 2005, v. 101, n. 1, p. 73, doi. 10.1002/qua.20193

By:

Buck, Henk

Publication type:

Article

Foundation of quantum similarity measures and their relationship to QSPR: Density function structure, approximations, and application examples.

Published in:

International Journal of Quantum Chemistry, 2005, v. 101, n. 1, p. 8, doi. 10.1002/qua.20191

By:

Carbó‐Dorca, Ramon;
Gironés, Xavier

Publication type:

Article

Density functional theory study of formaldehyde oligomers.

Published in:

International Journal of Quantum Chemistry, 2005, v. 101, n. 1, p. 67, doi. 10.1002/qua.20190

By:

Chaudhari, Ajay;
Sahu, Prabhat K.;
Lee, Shyi‐Long

Publication type:

Article

Computational study of sulfoxides of thiacyclohexane, 4‐silathiacyclohexane, 4‐fluoro‐4‐silathiacyclohexane, and 4,4‐difluoro‐4‐silathiacyclohexane: Relative energies of conformations and sulfinyl oxygen stabilized pentacoordinate silicon in boat and twist structuresThis article contains supplementary material available via the Internet at http://www.interscience.wiley.com/jpages/0020‐7608/suppmat.

Published in:

International Journal of Quantum Chemistry, 2005, v. 101, n. 1, p. 40, doi. 10.1002/qua.20176

By:

Freeman, Fillmore;
Asgari, Nina;
Entezam, Behrooz;
Gomarooni, Faranak;
Mac, Jolene;
Nguyen, Monet H.;
Nguyen, Nhu N. T.;
Nguyen, Thao P.;
Pham, Ngoc B.;
Sultana, Perveen;
Welch, Timothy S.;
Shainyan, Bagrat A.

Publication type:

Article

Electronic transition moment with spin‐orbit coupling of the molecular ion KRb+.

Published in:

International Journal of Quantum Chemistry, 2005, v. 101, n. 1, p. 84, doi. 10.1002/qua.20194

By:

Korek, M.;
Younes, G.

Publication type:

Article