Works matching IS 00207608 AND DT 2005 AND VI 105 AND IP 1

Results: 13

Transport of excitation energy in a molecular aggregate. VIII. Numerical simulation of exciton processes in thylakoid membrane.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 1, p. 84, doi. 10.1002/qua.20630

By:

Panda, Anirban;
Datta, Sambhu N.

Publication type:

Article

Markovian approach of the electron localization functions.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 1, p. 1, doi. 10.1002/qua.20645

By:

Putz, Mihai V.

Publication type:

Article

Hybrid DFT study of the hyperfine coupling constants of methyl radicals in model matrix lattices.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 1, p. 79, doi. 10.1002/qua.20646

By:

Takada, Tomoya;
Tachikawa, Hiroto

Publication type:

Article

Quadratic Padé approximants and the intruder state problem of multireference perturbation methods.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 1, p. 18, doi. 10.1002/qua.20648

By:

Perrine, Trilisa M.;
Chaudhuri, Rajat K.;
Freed, Karl F.

Publication type:

Article

Improving the efficiency of table-driven CI.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 1, p. 34, doi. 10.1002/qua.20667

By:

Harris, Frank E.

Publication type:

Article

Variational treatment on the energy of the He-sequence ground state with weakest bound electron potential model theory.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 1, p. 12, doi. 10.1002/qua.20671

By:

Ma, Dong‐Xia;
Zheng, Neng‐Wu;
Fan, Jing

Publication type:

Article

B3LYP density functional study on spectroscopic properties of CuO- and CuS-.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 1, p. 43, doi. 10.1002/qua.20673

By:

Midda, S.;
Bera, N. C.;
Das, A. K.

Publication type:

Article

Theoretical study of the structures and properties of cyclic nitramines: Tetranitrotetraazadecalin (TNAD) and its isomers.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 1, p. 48, doi. 10.1002/qua.20674

By:

Qiu, Ling;
Xiao, He Ming;
Ju, Xue Hai;
Gong, Xue Dong

Publication type:

Article

Electronic properties of Strandberg anions: A DFT study of [X2Mo5O23]n-, (X = PV, SVI, AsV, SeVI), and [(RP)2Mo5O21]4- (R = H, CH3, C2H5)

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 1, p. 37, doi. 10.1002/qua.20675

By:

Yan, Li‐Kai;
Su, Zhong‐Min;
Tan, Ke;
Zhang, Min;
Qu, Lun‐Yu;
Wang, Rong‐Shun

Publication type:

Article

Theoretical study of 1,2-rearrangement in silylmethanethiol.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 1, p. 57, doi. 10.1002/qua.20676

By:

Zhang, Jie;
Feng, Shengyu;
Feng, Dacheng;
Xie, Ju

Publication type:

Article

Theoretical study of helical structure caused by chirality of cysteine dimer.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 1, p. 66, doi. 10.1002/qua.20677

By:

Liu, Shu‐Zhen;
Wang, Hong‐Qi;
Zhou, Zheng‐Yu;
Dong, Xiu‐Li;
Gong, Xiao‐Li

Publication type:

Article

Geometry optimization of the cytosine molecules in a cytosine stack using the B3LYP crystal orbital method.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 1, p. 74, doi. 10.1002/qua.20679

By:

Szekeres, Zs.;
Bogár, F.;
Bartha, F.;
Ladik, J.

Publication type:

Article

Erratum: Amlan K. Roy, “Studies on some singular potentials in quantum mechanics,” International Journal of Quantum Chemistry (2005) 104(6)861–870.

Published in:

2005

By:

Roy, Amlan K.

Publication type:

Erratum