Works matching IS 00207608 AND DT 2008 AND VI 108 AND IP 9

Results: 20

Mechanisms and kinetics for preparing carbohydrazide by reacting dimethyl carbonate with hydrazine: A theoretical study.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 9, p. 1555, doi. 10.1002/qua.21655

By:

Zhang, Jianguo;
Feng, Lina;
Zhang, Shaowen;
Zheng, Hong;
Zhang, Tonglai;
Yang, Li;
Zheng, Huihui

Publication type:

Article

The influence of formamide (model of protein unit) on the intramolecular proton transfer in the DNA simple base guanine: A density functional theory study.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 9, p. 1589, doi. 10.1002/qua.21652

By:

Zhang, An‐Guo;
Zhang, Hui;
Zhou, Zheng‐Yu;
Jia, Zhao‐Kun;
Hou, Rui‐Yan

Publication type:

Article

Unnatural parity states of helium with screened Coulomb potentials.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 9, p. 1491, doi. 10.1002/qua.21661

By:

Kar, Sabyasachi;
Ho, Y. K.

Publication type:

Article

The effect of substitution on the intramolecular hydrogen bonding in 3-hydroxy-propenethial.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 9, p. 1444, doi. 10.1002/qua.21603

By:

Raissi, H.;
Jalbout, A. F.;
Nasseria, M. A.;
Yoosefian, M.;
Ghiassi, H.;
Hameed, A. J.

Publication type:

Article

Revisiting the foundations of quantum theory of atoms in molecules (QTAIM): The variational procedure and the zero-flux conditions.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 9, p. 1477, doi. 10.1002/qua.21665

By:

Nasertayoob, Payam;
Shahbazian, Shant

Publication type:

Article

Representation of Kohn–Sham free atom eigenfunctions by Slater-type orbitals.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 9, p. 1465, doi. 10.1002/qua.21668

By:

Romanowski, Zbigniew;
Jalbout, Abraham F.

Publication type:

Article

Many-electron atom confinement by a penetrable spherical box.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 9, p. 1572, doi. 10.1002/qua.21670

By:

Díaz‐García, C.;
Cruz, S. A.

Publication type:

Article

Test and modification of the van der Waals' radii employed in the default PCM model.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 9, p. 1422, doi. 10.1002/qua.21674

By:

Mu, Wei‐Hua;
Chasse, Gregory Adam;
Fang, De‐Cai

Publication type:

Article

Effects of substituents on molecular devices.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 9, p. 1546, doi. 10.1002/qua.21664

By:

Tovar, Roberto M.;
Johnson, Kyle P.;
Ashline, Keith;
Seminario, Jorge M.

Publication type:

Article

A combined experimental, theoretical, and Van't Hoff model study for identity methyl, proton, hydrogen atom, and hydride exchange reactions. Correlation with three-center four-, three-, and two-electron systems.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 9, p. 1601, doi. 10.1002/qua.21683

By:

Buck, Henk M.

Publication type:

Article

The confirmation of accurate combination of functional and basis set for transition-metal dimers: Fe2, Co2, Ni2, Ru2, Rh2, Pd2, Os2, Ir2, and Pt2.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 9, p. 1505, doi. 10.1002/qua.21684

By:

Du, Jiguang;
Sun, Xiyuan;
Wang, Hongyan

Publication type:

Article

MP2, DFT-D, and PCM study of the HMB–TCNE complex: Thermodynamics, electric properties, and solvent effects.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 9, p. 1533, doi. 10.1002/qua.21685

By:

Kysel, Ondrej;
Budzák, Šimon;
Medveď, Miroslav;
Mach, Pavel

Publication type:

Article

Interaction of CO and NO with the spinel CuCr2O4 (100) surface: A DFT study.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 9, p. 1435, doi. 10.1002/qua.21687

By:

Xu, Xiang‐Lan;
Chen, Wen‐Kai;
Chen, Zhan‐Hong;
Li, Jun‐Qian;
Yi Li

Publication type:

Article

On the electronic structures and spectroscopic properties of polyyne and its derivatives.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 9, p. 1565, doi. 10.1002/qua.21697

By:

Yao, Shujuan;
Zhou, Chenggang;
Wu, Jinping;
Li, Jiaye;
Han, Bo;
Cheng, Hansong

Publication type:

Article

A group of 3D graphical representation of DNA sequences based on dual nucleotides.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 9, p. 1485, doi. 10.1002/qua.21698

By:

Cao, Zhi;
Liao, Bo;
Li, Renfa

Publication type:

Article

Erratum: Tuning of electron transport through molecular bridge systems: A study of shot noise.

Published in:

2008

By:

Maiti, Santanu K.

Publication type:

Correction Notice

Quantum-based models of charge-dependent potential energy surfaces: Three-state models.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 9, p. 1452, doi. 10.1002/qua.21659

By:

Valone, Steven M.;
Li, Jiabo;
Jindal, Saryu

Publication type:

Article

Some geometric properties of quantum phases and calculation of phase formulas.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 9, p. 1528, doi. 10.1002/qua.21693

By:

Bracken, Paul

Publication type:

Article

Three-center Coulomb repulsion integrals with Slater functions.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 9, p. 1415, doi. 10.1002/qua.21660

By:

Fernández Rico, J.;
López, R.;
Ema, I.;
Ramírez, G.

Publication type:

Article

Long-range analysis of density fitting in extended systems.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 9, p. 1518, doi. 10.1002/qua.21682

By:

Varga, Štefan

Publication type:

Article

Works matching IS 00207608 AND DT 2008 AND VI 108 AND IP 9

Mechanisms and kinetics for preparing carbohydrazide by reacting dimethyl carbonate with hydrazine: A theoretical study.

The influence of formamide (model of protein unit) on the intramolecular proton transfer in the DNA simple base guanine: A density functional theory study.

Unnatural parity states of helium with screened Coulomb potentials.

The effect of substitution on the intramolecular hydrogen bonding in 3-hydroxy-propenethial.

Revisiting the foundations of quantum theory of atoms in molecules (QTAIM): The variational procedure and the zero-flux conditions.

Representation of Kohn–Sham free atom eigenfunctions by Slater-type orbitals.

Many-electron atom confinement by a penetrable spherical box.

Test and modification of the van der Waals' radii employed in the default PCM model.

Effects of substituents on molecular devices.

A combined experimental, theoretical, and Van't Hoff model study for identity methyl, proton, hydrogen atom, and hydride exchange reactions. Correlation with three-center four-, three-, and two-electron systems.

The confirmation of accurate combination of functional and basis set for transition-metal dimers: Fe<sub>2</sub>, Co<sub>2</sub>, Ni<sub>2</sub>, Ru<sub>2</sub>, Rh<sub>2</sub>, Pd<sub>2</sub>, Os<sub>2</sub>, Ir<sub>2</sub>, and Pt<sub>2</sub>.

MP2, DFT-D, and PCM study of the HMB–TCNE complex: Thermodynamics, electric properties, and solvent effects.

Interaction of CO and NO with the spinel CuCr<sub>2</sub>O<sub>4</sub> (100) surface: A DFT study.

On the electronic structures and spectroscopic properties of polyyne and its derivatives.

A group of 3D graphical representation of DNA sequences based on dual nucleotides.

Erratum: Tuning of electron transport through molecular bridge systems: A study of shot noise.

Quantum-based models of charge-dependent potential energy surfaces: Three-state models.

Some geometric properties of quantum phases and calculation of phase formulas.

Three-center Coulomb repulsion integrals with Slater functions.

Long-range analysis of density fitting in extended systems.