Works matching IS 00207608 AND DT 2010 AND VI 110 AND IP 6

Results: 18

Intuitive local picture for spin polarization of chemical bonds.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 6, p. 1172, doi. 10.1002/qua.22133

By:

Ohta, Katsuhisa;
Sakai, Toshikazu

Publication type:

Article

Three-peak Autler-Townes splitting in the photoelectron spectrum of Li2 molecules caused by femtosecond laser pulses.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 6, p. 1224, doi. 10.1002/qua.22165

By:

Hu, Wen‐Hui;
Yuan, Kai‐Jun;
Han, Yong‐Chang;
Shu, Chuan‐Cun;
Cong, Shu‐Lin

Publication type:

Article

Additivity and transferability of exchange energy.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 6, p. 1137, doi. 10.1002/qua.22221

By:

Rico, Jaime Fernández;
López, Rafael;
Ema, Ignacio;
Ramírez, Guillermo

Publication type:

Article

Structure and dissociation of cyanogen halides BrCN and ICN.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 6, p. 1165, doi. 10.1002/qua.22163

By:

Bhattacharyya, I.;
Mondal, B.;
Bera, N. C.;
Das, A. K.

Publication type:

Article

Theoretical study of {Au3(CH3N&dbond;COCH3)3}n·{2,4,7-trinitro-9-fluorenone} (n = 1,2) complexes.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 6, p. 1279, doi. 10.1002/qua.22167

By:

Mendizabal, Fernando

Publication type:

Article

Potential high-energy pentazolides: HB(N5)3M1∼2(N5)3BH (M = Be, Mg, Ca, Zn, and Cd).

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 6, p. 1235, doi. 10.1002/qua.22169

By:

Xu, Yu;
Zhao, Fengjuan;
Zhang, Yan;
Gu, Yulong;
Liu, Tongxiang;
Cui, Jian

Publication type:

Article

A DFT study on the hydrolysis mechanism of NH-tautomeric antitumors of [HL][trans-RuCl4L(dmso-S)].

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 6, p. 1252, doi. 10.1002/qua.22179

By:

Chen, Jin Can;
Chen, Lan Mei;
Liao, Si Yan;
Zheng, Kang Cheng;
Ji, Liang Nian

Publication type:

Article

Theoretical study of mechanism of cycloaddition reaction between dimethylmethylene carbene and formaldehyde.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 6, p. 1273, doi. 10.1002/qua.22182

By:

Lu, Xiu Hui;
Wu, Wei Rong;
Che, Xin;
Han, Jun Feng;
Shi, Le Yi

Publication type:

Article

Theoretical study on the influence of ancillary ligand on the spectroscopic properties and electronic structures of phosphorescent Pt(II) complexes.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 6, p. 1142, doi. 10.1002/qua.22185

By:

Zhang, Min;
Li, Yan;
Li, Ze‐Sheng;
Sun, Jia‐Zhong

Publication type:

Article

Comparative theoretical study of small Rhn nanoparticles (2 ≤ n ≤ 8) using DFT methods.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 6, p. 1152, doi. 10.1002/qua.22220

By:

Bertin, V.;
Lopez‐Rendón, R.;
del Angel, G.;
Poulain, E.;
Avilés, R.;
Uc‐Rosas, V.

Publication type:

Article

Hydrogen bond of radicals: Interaction of HNO with HCO, HNO, and HOO.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 6, p. 1264, doi. 10.1002/qua.22190

By:

Yang, Yong;
Liu, Ying

Publication type:

Article

Semiempirical evaluation of the global hardness of the atoms of 103 elements of the periodic table using the most probable radii as their size descriptors.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 6, p. 1206, doi. 10.1002/qua.22202

By:

Ghosh, Dulal C.;
Islam, Nazmul

Publication type:

Article

DFT plus PCM calculation for pairing specificity of Watson–Crick-type bases in aqueous solutions.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 6, p. 1295, doi. 10.1002/qua.22216

By:

Pacureanu, Liliana;
Simon, Zeno

Publication type:

Article

Mechanisms for H2O decomposition on the Si(111)-7 × 7 surface: A DFT cluster model study.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 6, p. 1197, doi. 10.1002/qua.22219

By:

Peng, Xinyu;
Wang, Xueye;
Liu, Liming;
Wang, Yanling;
Tan, Yuanqiang

Publication type:

Article

Revisiting the foundations of the quantum theory of atoms in molecules: The subsystem variational procedure and the finite nuclear models.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 6, p. 1188, doi. 10.1002/qua.22193

By:

Nasertayoob, Payam;
Shahbazian, Shant

Publication type:

Article

Aromaticity of ionic structures: Investigation and application of NICS value and 4n + 2 rule.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 6, p. 1287, doi. 10.1002/qua.22222

By:

Xu, Shuhong;
Wang, Chunlei;
Cui, Yiping

Publication type:

Article

Mechanism for the gas-phase hydrogen fluoride-mediated decomposition of peroxyacetyl nitrate (PAN) studied by DFT method.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 6, p. 1214, doi. 10.1002/qua.22224

By:

Zhao, Xiao‐Xia;
Liu, Feng‐Ling

Publication type:

Article

Computational insights into halogen bonding between P&bond;Cl contact and several electron donors.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 6, p. 1245, doi. 10.1002/qua.22228

By:

Xu, Lin;
Zou, Jian‐Wei;
Yu, Qing‐Sen;
Sang, Peng

Publication type:

Article

Works matching IS 00207608 AND DT 2010 AND VI 110 AND IP 6

Intuitive local picture for spin polarization of chemical bonds.

Three-peak Autler-Townes splitting in the photoelectron spectrum of Li<sub>2</sub> molecules caused by femtosecond laser pulses.

Additivity and transferability of exchange energy.

Structure and dissociation of cyanogen halides BrCN and ICN.

Theoretical study of {Au<sub>3</sub>(CH<sub>3</sub>N&dbond;COCH<sub>3</sub>)<sub>3</sub>}<sub>n</sub>·{2,4,7-trinitro-9-fluorenone} (n = 1,2) complexes.

Potential high-energy pentazolides: HB(N<sub>5</sub>)<sub>3</sub>M<sub>1∼2</sub>(N<sub>5</sub>)<sub>3</sub>BH (M = Be, Mg, Ca, Zn, and Cd).

A DFT study on the hydrolysis mechanism of NH-tautomeric antitumors of [HL][trans-RuCl<sub>4</sub>L(dmso-S)].

Theoretical study of mechanism of cycloaddition reaction between dimethylmethylene carbene and formaldehyde.

Theoretical study on the influence of ancillary ligand on the spectroscopic properties and electronic structures of phosphorescent Pt(II) complexes.

Comparative theoretical study of small Rh<sub>n</sub> nanoparticles (2 ≤ n ≤ 8) using DFT methods.

Hydrogen bond of radicals: Interaction of HNO with HCO, HNO, and HOO.

Semiempirical evaluation of the global hardness of the atoms of 103 elements of the periodic table using the most probable radii as their size descriptors.

DFT plus PCM calculation for pairing specificity of Watson–Crick-type bases in aqueous solutions.

Mechanisms for H<sub>2</sub>O decomposition on the Si(111)-7 × 7 surface: A DFT cluster model study.

Revisiting the foundations of the quantum theory of atoms in molecules: The subsystem variational procedure and the finite nuclear models.

Aromaticity of ionic structures: Investigation and application of NICS value and 4n + 2 rule.

Mechanism for the gas-phase hydrogen fluoride-mediated decomposition of peroxyacetyl nitrate (PAN) studied by DFT method.

Computational insights into halogen bonding between P&bond;Cl contact and several electron donors.