Works matching IS 00207608 AND DT 2011 AND VI 111 AND IP 3

Results: 16

Theoretical study of [Si,O,C,O] species: Prediction of new species on triplet potential energy surface.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 3, p. 606, doi. 10.1002/qua.22420

By:

Mondal, Bhaskar;
Ghosh, Deepanwita;
Das, Abhijit K.

Publication type:

Article

Exchange and correlation in density functional theory and quantum chemistry.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 3, p. 563, doi. 10.1002/qua.22442

By:

Peach, Michael J. G.;
Tozer, David J.;
Handy, Nicholas C.

Publication type:

Article

Theoretical analysis on the structure of Nb-doped SrBi.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 3, p. 669, doi. 10.1002/qua.22424

By:

Hao, Hua;
Liu, Han‐Xing;
Min, Xin‐Min;
Ouyang, Shi‐Xi

Publication type:

Article

Nonadditive nature of nucleobases interactions in model d(GpG) dinucleotide steps.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 3, p. 616, doi. 10.1002/qua.22435

By:

Cysewski, Piotr

Publication type:

Article

Computational study on the mechanism for the gas-phase reaction of dimethyl disulfide with OH.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 3, p. 644, doi. 10.1002/qua.22446

By:

Wang, Wenliang;
Xin, Jingfan;
Zhang, Yue;
Wang, Weina;
Lu, Yanxia

Publication type:

Article

Optimization methodology applied to feed-forward artificial neural network parameters.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 3, p. 539, doi. 10.1002/qua.22423

By:

Furtuna, Renata;
Curteanu, Silvia;
Cazacu, Maria

Publication type:

Article

A novel single-electron sodium bond system of H.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 3, p. 570, doi. 10.1002/qua.22445

By:

Li, Zhi‐Feng;
Zhu, Yuan‐Cheng;
Zuo, Guo‐Fang;
Tang, Hui‐An;
Li, Hong‐Yü

Publication type:

Article

Can methylene amidogene and its isomers be formed by a concerted reaction?

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 3, p. 624, doi. 10.1002/qua.22438

By:

Metropoulos, Aristophanes

Publication type:

Article

Theoretical study of the interaction between LiNH.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 3, p. 675, doi. 10.1002/qua.22440

By:

Wang, Wenjun;
Li, Wenjing;
Li, Qingzhong

Publication type:

Article

Calculation of the electrostatic charges and energies for intercalation of aromatic drug molecules with DNA.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 3, p. 711, doi. 10.1002/qua.22451

By:

Kostjukov, V. V.;
Khomytova, N. M.;
Hernandez Santiago, A. A.;
Licona Ibarra, R.;
Davies, D. B.;
Evstigneev, M. P.

Publication type:

Article

Laser effects in excitons in a quantum wire.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 3, p. 661, doi. 10.1002/qua.22422

By:

Radhakrishnan, N.;
Peter, A. John

Publication type:

Article

Spectroscopic investigations on AlH(X.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 3, p. 554, doi. 10.1002/qua.22433

By:

Shi, De‐Heng;
Liu, Hui;
Zhang, Xiao‐Niu;
Sun, Jin‐Feng;
Liu, Yu‐Fang;
Zhu, Zun‐Lue

Publication type:

Article

Ab initio study of the potential energy surface and product branching ratios for the reaction of O(.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 3, p. 631, doi. 10.1002/qua.22444

By:

Tian, Zhimei;
Song, Chongfu;
Li, Quanxin

Publication type:

Article

A density-functional theory approach to the separation of K.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 3, p. 682, doi. 10.1002/qua.22448

By:

Branken, D. J.;
Lachmann, G.;
Krieg, H. M.;
Bruinsma, O. S. L.

Publication type:

Article

BaZrO.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 3, p. 694, doi. 10.1002/qua.22450

By:

Gurgel, Maria F. C.;
Moreira, Mário L.;
Paris, Elaine C.;
Espinosa, José W. M.;
Pizani, Paulo S.;
Varela, José A.;
Longo, Elson

Publication type:

Article

Many-body effects on structures of small Ca.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 3, p. 652, doi. 10.1002/qua.22421

By:

Gaied, W.;
Ben El Hadj Rhouma, M.

Publication type:

Article