Works matching IS 00207608 AND DT 2009 AND VI 109 AND IP 4

Results: 29

A reasonable criterion of reactivities at the defective region of single-walled carbon nanotubes.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 4, p. 668, doi. 10.1002/qua.21859

By:

Jia, Gui‐Xiao;
Li, Jun‐Qian;
Chen, Lin‐Gang;
Li, Yi;
Ding, Kai‐Ning;
Zhang, Yong‐Fan

Publication type:

Article

DFT study on RuII-catalyzed cyclization of terminal alkynals to cycloalkenes.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 4, p. 679, doi. 10.1002/qua.21861

By:

Zhang, Jinsheng;
Shen, Wei;
Liu, Ruiqiu;
Yu, Youqing;
Wu, Hailing;
Li, Ming

Publication type:

Article

A new quantization rule to the energy spectra for modified hyperbolic-type potentials.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 4, p. 701, doi. 10.1002/qua.21862

By:

Dong, Shi‐Hai

Publication type:

Article

Quantum chemical studies of peptide nucleic acid monomers and role of cyclohexyl modification on backbone flexibility.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 4, p. 890, doi. 10.1002/qua.21863

By:

Sharma, Smriti;
Sonavane, Uddhavesh B.;
Joshi, Rajendra R.

Publication type:

Article

Revisiting the foundations of the quantum theory of atoms in molecules: Toward a rigorous definition of topological atoms.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 4, p. 726, doi. 10.1002/qua.21864

By:

Nasertayoob, Payam;
Shahbazian, Shant

Publication type:

Article

Protein secondary structure class assignment on the basis of a new graphic representation.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 4, p. 819, doi. 10.1002/qua.21865

By:

Jia, Cangzhi;
Liu, Tian;
Zhang, Xiangde;
Yan, Shijun

Publication type:

Article

First principles study on the structure and electronic properties of 2-nitrimino-1-nitroimidazolidine.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 4, p. 720, doi. 10.1002/qua.21866

By:

Zhang, Hong;
Xu, Lian‐Jun;
Zhang, Fu‐Chun;
Cheng, Xin‐Lu;
An, Guang‐Wen

Publication type:

Article

Electron density and its derivatives at the nucleus for spherically confined hydrogen atom.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 4, p. 688, doi. 10.1002/qua.21867

By:

Montgomery, H. E.;
Sen, K. D.

Publication type:

Article

A rigorous approach to the formulation of extended Born-Oppenheimer equation for a three-state system.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 4, p. 650, doi. 10.1002/qua.21870

By:

Sarkar, Biplab;
Adhikari, Satrajit

Publication type:

Article

Theoretical investigation of carotenoid ultraviolet spectra.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 4, p. 739, doi. 10.1002/qua.21845

By:

Martins, João B. L.;
Durães, Jussara A.;
Sales, Maria J. A.;
Vilela, Alessandra F. A.;
e Silva, Geraldo M.;
Gargano, Ricardo

Publication type:

Article

Common generating function for three-dimensional hydrogen atom complete wave functions.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 4, p. 790, doi. 10.1002/qua.21851

By:

Ley‐Koo, Eugenio;
Góngora, Araceli

Publication type:

Article

Rayleigh–Ritz variation method and connected-moments polynomial approach.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 4, p. 717, doi. 10.1002/qua.21854

By:

Fernández, Francisco M.

Publication type:

Article

Structure and stability of high-spin Aun(n = 2–8) clusters.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 4, p. 861, doi. 10.1002/qua.21856

By:

Jiang, Zhen‐Yi;
Hou, Yu‐Qing;
Lee, Kuo‐Hsing;
Chu, San‐Yan

Publication type:

Article

Semiempirical electronic structure calculation on Ca and Pb apatites.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 4, p. 849, doi. 10.1002/qua.21887

By:

Matos, Maria;
Terra, Joice;
Ellis, D. E.

Publication type:

Article

DFT study of the structure and spectral behavior of new pt(II) complexes with 5-methyl-5(4-pyridyl)hydantoin.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 4, p. 826, doi. 10.1002/qua.21890

By:

Bakalova, Adriana;
Varbanov, Hristo;
Stanchev, Stancho;
Ivanov, Darvin;
Jensen, Frank

Publication type:

Article

Stability analysis of the neutral noble gas molecules FNgX and their anions FNgX- (Ng = He, Ar, Kr; X = O, S).

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 4, p. 782, doi. 10.1002/qua.21895

By:

Li, Yun;
Ai, Hongqi;
Qi, Zhongnan;
He, Wei;
Zhang, Liang

Publication type:

Article

Coupled cluster response theory in parameter subspaces.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 4, p. 708, doi. 10.1002/qua.21898

By:

Boman, Linus;
Koch, Henrik

Publication type:

Article

Elemental chains.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 4, p. 837, doi. 10.1002/qua.21900

By:

Springborg, Michael;
Dong, Yi

Publication type:

Article

Electronegativity: Quantum observable.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 4, p. 733, doi. 10.1002/qua.21957

By:

Putz, Mihai V.

Publication type:

Article

Molecular dynamics simulation on HP1 protein binding by histone H3 tail methylation and phosphorylation.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 4, p. 746, doi. 10.1002/qua.21872

By:

Jiang, Yan‐Ke;
Zou, Jian‐Wei;
Wu, Yu‐Qian;
Zhang, Na;
Yu, Qing‐Sen;
Jiang, Yong‐Jun

Publication type:

Article

Hosoya polynomials of TUC4C8(R) nanotubes.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 4, p. 641, doi. 10.1002/qua.21873

By:

Chen, Jianfu;
Xu, Shoujun;
Zhang, Heping

Publication type:

Article

Inactivation of [Fe&bond;Fe]-hydrogenase by O2. Thermodynamics and frontier molecular orbitals analyses.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 4, p. 876, doi. 10.1002/qua.21875

By:

Dogaru, Daniela;
Motiu, Stefan;
Gogonea, Valentin

Publication type:

Article

Theoretical study on reaction mechanism of isocyanate radical NCO with ethene.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 4, p. 801, doi. 10.1002/qua.21877

By:

Pang, Jing‐Lin;
Xie, Hong‐Bin;
Zhang, Shao‐Wen;
Ding, Yi‐Hong;
Tang, Ao‐Qing

Publication type:

Article

On the relative stability of cobalt- and nickel-based amidinate complexes against β-migration.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 4, p. 756, doi. 10.1002/qua.21880

By:

Li, Jiaye;
Wu, Jinping;
Zhou, Chenggang;
Han, Bo;
Lei, Xinjian;
Gordon, Roy;
Cheng, Hansong

Publication type:

Article

Strong effect of methyl group on the strength of ionic hydrogen bond between C2H2 and H3O+.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 4, p. 870, doi. 10.1002/qua.21882

By:

An, Xiulin;
Li, Qingzhong

Publication type:

Article

Calculation of ionization potential and chemical hardness: A comparative study of different methods.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 4, p. 764, doi. 10.1002/qua.21883

By:

Shankar, R.;
Senthilkumar, K.;
Kolandaivel, P.

Publication type:

Article

Theoretical study on interactions between thiourea S-monoxide and water.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 4, p. 811, doi. 10.1002/qua.21884

By:

Peng, Ke;
Yang, Wen;
Zhou, Weiqun

Publication type:

Article

Investigation on stabilities and spectroscopy of C80O2 based on C80 (D5d) using density functional theory.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 4, p. 693, doi. 10.1002/qua.21885

By:

Ding, Yuqi;
Gao, Peng;
Qin, Lichao;
Teng, Qiwen

Publication type:

Article

Theoretical investigation of the stability, electronic and magnetic properties of thiolated single-wall carbon nanotubes.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 4, p. 772, doi. 10.1002/qua.21886

By:

Denis, Pablo A.

Publication type:

Article

Works matching IS 00207608 AND DT 2009 AND VI 109 AND IP 4

A reasonable criterion of reactivities at the defective region of single-walled carbon nanotubes.

DFT study on Ru<sup>II</sup>-catalyzed cyclization of terminal alkynals to cycloalkenes.

A new quantization rule to the energy spectra for modified hyperbolic-type potentials.

Quantum chemical studies of peptide nucleic acid monomers and role of cyclohexyl modification on backbone flexibility.

Revisiting the foundations of the quantum theory of atoms in molecules: Toward a rigorous definition of topological atoms.

Protein secondary structure class assignment on the basis of a new graphic representation.

First principles study on the structure and electronic properties of 2-nitrimino-1-nitroimidazolidine.

Electron density and its derivatives at the nucleus for spherically confined hydrogen atom.

A rigorous approach to the formulation of extended Born-Oppenheimer equation for a three-state system.

Theoretical investigation of carotenoid ultraviolet spectra.

Common generating function for three-dimensional hydrogen atom complete wave functions.

Rayleigh–Ritz variation method and connected-moments polynomial approach.

Structure and stability of high-spin Au<sub>n</sub>(n = 2–8) clusters.

Semiempirical electronic structure calculation on Ca and Pb apatites.

DFT study of the structure and spectral behavior of new pt(II) complexes with 5-methyl-5(4-pyridyl)hydantoin.

Stability analysis of the neutral noble gas molecules FNgX and their anions FNgX<sup>-</sup> (Ng = He, Ar, Kr; X = O, S).

Coupled cluster response theory in parameter subspaces.

Elemental chains.

Electronegativity: Quantum observable.

Molecular dynamics simulation on HP1 protein binding by histone H3 tail methylation and phosphorylation.

Hosoya polynomials of TUC<sub>4</sub>C<sub>8</sub>(R) nanotubes.

Inactivation of [Fe&bond;Fe]-hydrogenase by O<sub>2</sub>. Thermodynamics and frontier molecular orbitals analyses.

Theoretical study on reaction mechanism of isocyanate radical NCO with ethene.

On the relative stability of cobalt- and nickel-based amidinate complexes against β-migration.

Strong effect of methyl group on the strength of ionic hydrogen bond between C<sub>2</sub>H<sub>2</sub> and H<sub>3</sub>O<sup>+</sup>.

Calculation of ionization potential and chemical hardness: A comparative study of different methods.

Theoretical study on interactions between thiourea S-monoxide and water.

Investigation on stabilities and spectroscopy of C<sub>80</sub>O<sub>2</sub> based on C<sub>80</sub> (D<sub>5d</sub>) using density functional theory.

Theoretical investigation of the stability, electronic and magnetic properties of thiolated single-wall carbon nanotubes.