Works matching IS 00207608 AND DT 2009 AND VI 109 AND IP 2

Results: 29

Theoretical electronic structure of the molecule ScI.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 2, p. 236, doi. 10.1002/qua.21779

By:

Korek, M.;
Kontar, S.;
Taher‐Mansour, F.;
Allouche, A. R.

Publication type:

Article

Modeling enzymatic transition states by force field methods.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 2, p. 373, doi. 10.1002/qua.21782

By:

Hansen, M. B.;
Jensen, H. J. A.;
Jensen, F.

Publication type:

Article

Methane elimination from n-pentane.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 2, p. 196, doi. 10.1002/qua.21786

By:

Tsyshevsky, Roman V.;
Garifzianova, Guzel G.;
Shamov, Alexander G.;
Khrapkovskii, Grigorii M.

Publication type:

Article

P&dbond;O → Si intramolecular coordination in the derivatives of 1,4-phosphasilacyclohexane 1-oxides.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 2, p. 301, doi. 10.1002/qua.21788

By:

Shainyan, Bagrat A.;
Lazareva, Natalia F.

Publication type:

Article

Theoretical analysis of vibrational spectra and scaling-factor of 2-aryl-1,3,4-oxadiazole derivatives.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 2, p. 328, doi. 10.1002/qua.21789

By:

Avci, Davut;
Atalay, Yusuf

Publication type:

Article

Comparative QSTR study of a series of alcohol derivatives against Tetrahymena pyriformis.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 2, p. 185, doi. 10.1002/qua.21790

By:

Singh, R. K.;
Khan, A. K. R.;
Sahu, V. K.;
Singh, P. P.

Publication type:

Article

Computational studies on the spectroscopic properties of the 2-pyridylpyrazolate-based platinum(II) complexes with modified pyrazolate fragment.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 2, p. 308, doi. 10.1002/qua.21791

By:

Bai, Fu‐Quan;
Zhou, Xin;
Liu, Tao;
Zhao, Guang‐Jin;
Zhang, Jian‐Po;
Zhang, Hong‐Xing

Publication type:

Article

Basis set convergence of electric properties in HF and DFT calculations of nucleic acid bases.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 2, p. 285, doi. 10.1002/qua.21792

By:

Campos, C. T.;
Jorge, F. E.

Publication type:

Article

Theoretical study on structures and stabilities of N4X (X = O, S, Se, Te) series.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 2, p. 226, doi. 10.1002/qua.21796

By:

Guohua, Zhang;
Yongfang, Zhao;
Fengyou, Hao;
Pingxia, Zhang;
Xiudan, Song

Publication type:

Article

Proton transfer at the carboxylic sites of amino acids: A single water molecule catalyzed process.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 2, p. 320, doi. 10.1002/qua.21797

By:

Yang, Gang;
Wu, Xiaomin;
Zu, Yuangang;
Liu, Chengbu;
Fu, Yujie;
Zhou, Lijun

Publication type:

Article

Theoretical study on the mechanism for the thermal rearrangement reactions of 2-silylethyl acetate H3SiCH2CH2OCOCH3.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 2, p. 342, doi. 10.1002/qua.21801

By:

Jia, Zhongfeng;
Feng, Shengyu;
Song, Enfeng;
Sun, Wenyan;
Cong, Lixiao

Publication type:

Article

Investigations on spectroscopic properties of ND(X3Σ-) radical using coupled-cluster theory in combination with the correlation-consistent quintuple basis set augmented with diffuse functions.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 2, p. 202, doi. 10.1002/qua.21802

By:

Shi, De‐Heng;
Yu, Ben‐Hai;
Zhang, Jin‐Ping;
Liu, Yu‐Fang;
Zhu, Zheng‐He

Publication type:

Article

A DFT study of transformation of nitrosothiol isomers and their decomposition to nitric oxide in gas phase.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 2, p. 275, doi. 10.1002/qua.21808

By:

Ruangpornvisuti, Vithaya

Publication type:

Article

Erratum: Exact finite series for the few-body auxiliary functions.

Published in:

2009

By:

Frolov, Alexei M.;
Smith, Vedene H.

Publication type:

Erratum

Discrete sets of many-body Sturmians.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 2, p. 125, doi. 10.1002/qua.21686

By:

Randazzo, J. M.;
Frapiccini, A. L.;
Colavecchia, F. D.;
Gasaneo, G.

Publication type:

Article

Theoretical study of the S&bond;H···O blue-shifted hydrogen bond.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 2, p. 266, doi. 10.1002/qua.21691

By:

Yang, Yong

Publication type:

Article

Gaussian approximation of exponential type orbitals based on B functions.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 2, p. 135, doi. 10.1002/qua.21705

By:

Pinchon, Didier;
Hoggan, Philip E.

Publication type:

Article

Theoretical study on the reactive sites and intramolecular interactions in taxol and its four analogues.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 2, p. 362, doi. 10.1002/qua.21712

By:

Zhou, Hongwei;
Zhang, Zhiqiang;
Cheung, Hon‐Yeung

Publication type:

Article

Conclusive evidence on the insensitivity of additive rules to the combinational details of exchange and correlation functional in hybrid DFT methods.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 2, p. 160, doi. 10.1002/qua.21714

By:

Firouzi, Rohoullah;
Zahedi, Mansour

Publication type:

Article

On the analysis of some orbital contributions to the current density in circulenes.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 2, p. 243, doi. 10.1002/qua.21727

By:

Monaco, Guglielmo;
Zanasi, Riccardo

Publication type:

Article

Ab initio analysis of monomers and dimers of trialkylphosphine oxides: Structural and thermodynamic stability.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 2, p. 250, doi. 10.1002/qua.21754

By:

Malaspina, Thaciana;
Costa, Luciano T.;
Fileti, Eudes E.

Publication type:

Article

Use of noninteger n-Slater type orbitals in combined Hartree–Fock–Roothaan theory for calculation of isoelectronic series of atoms Be to Ne.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 2, p. 176, doi. 10.1002/qua.21760

By:

Guseinov, I. I.;
Ertürk, M.

Publication type:

Article

Convergence of the binding energy of oxygen on Cu(100): A cautionary tale for computational chemists using periodic bound conditions.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 2, p. 357, doi. 10.1002/qua.21761

By:

Bauschlicher, Charles W.

Publication type:

Article

Size dependent structural and electronic properties of MgO nanotube clusters.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 2, p. 349, doi. 10.1002/qua.21762

By:

Chen, Liang;
Xu, Can;
Zhang, Xiaofang;
Cheng, Chuan;
Zhou, Tao

Publication type:

Article

Does Møller–Plesset perturbation theory converge? A look at two-electron systems.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 2, p. 210, doi. 10.1002/qua.21763

By:

Herman, Mark S.;
Hagedorn, George A.

Publication type:

Article

1D lead iodide crystals encapsulated within single walled carbon nanotubes.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 2, p. 171, doi. 10.1002/qua.21764

By:

Kuganathan, Navaratnarajah;
Green, Jennifer C.

Publication type:

Article

Proton collisions with the water dimer at keV energies.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 2, p. 259, doi. 10.1002/qua.21771

By:

Quinet, O.;
Deumens, E.;
Öhrn, Y.

Publication type:

Article

Theoretical calculations of transition probabilities and oscillator strengths for Ti III and Ti IV.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 2, p. 145, doi. 10.1002/qua.21773

By:

Zhang, Tian‐Yi;
Zheng, Neng‐Wu;
Ma, Dong‐Xia

Publication type:

Article

Transfer of electron density as a result of hydrogen bond formation.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 2, p. 294, doi. 10.1002/qua.21781

By:

Sadlej‐Sosnowska, Nina

Publication type:

Article

Works matching IS 00207608 AND DT 2009 AND VI 109 AND IP 2

Theoretical electronic structure of the molecule ScI.

Modeling enzymatic transition states by force field methods.

Methane elimination from n-pentane.

P&dbond;O → Si intramolecular coordination in the derivatives of 1,4-phosphasilacyclohexane 1-oxides.

Theoretical analysis of vibrational spectra and scaling-factor of 2-aryl-1,3,4-oxadiazole derivatives.

Comparative QSTR study of a series of alcohol derivatives against Tetrahymena pyriformis.

Computational studies on the spectroscopic properties of the 2-pyridylpyrazolate-based platinum(II) complexes with modified pyrazolate fragment.

Basis set convergence of electric properties in HF and DFT calculations of nucleic acid bases.

Theoretical study on structures and stabilities of N<sub>4</sub>X (X = O, S, Se, Te) series.

Proton transfer at the carboxylic sites of amino acids: A single water molecule catalyzed process.

Theoretical study on the mechanism for the thermal rearrangement reactions of 2-silylethyl acetate H<sub>3</sub>SiCH<sub>2</sub>CH<sub>2</sub>OCOCH<sub>3</sub>.

Investigations on spectroscopic properties of ND(X<sup>3</sup>Σ<sup>-</sup>) radical using coupled-cluster theory in combination with the correlation-consistent quintuple basis set augmented with diffuse functions.

A DFT study of transformation of nitrosothiol isomers and their decomposition to nitric oxide in gas phase.

Erratum: Exact finite series for the few-body auxiliary functions.

Discrete sets of many-body Sturmians.

Theoretical study of the S&bond;H···O blue-shifted hydrogen bond.

Gaussian approximation of exponential type orbitals based on B functions.

Theoretical study on the reactive sites and intramolecular interactions in taxol and its four analogues.

Conclusive evidence on the insensitivity of additive rules to the combinational details of exchange and correlation functional in hybrid DFT methods.

On the analysis of some orbital contributions to the current density in circulenes.

Ab initio analysis of monomers and dimers of trialkylphosphine oxides: Structural and thermodynamic stability.

Use of noninteger n-Slater type orbitals in combined Hartree–Fock–Roothaan theory for calculation of isoelectronic series of atoms Be to Ne.

Convergence of the binding energy of oxygen on Cu(100): A cautionary tale for computational chemists using periodic bound conditions.

Size dependent structural and electronic properties of MgO nanotube clusters.

Does Møller–Plesset perturbation theory converge? A look at two-electron systems.

1D lead iodide crystals encapsulated within single walled carbon nanotubes.

Proton collisions with the water dimer at keV energies.

Theoretical calculations of transition probabilities and oscillator strengths for Ti III and Ti IV.

Transfer of electron density as a result of hydrogen bond formation.