Works matching IS 00207608 AND DT 2007 AND VI 107 AND IP 5

Results: 26

Intramolecular hydrogen bond in the hydroxycyclohexadienyl peroxy radicals.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 5, p. 1092, doi. 10.1002/qua.21209

By:

Huang, Mingqiang;
Wang, Zhenya;
Yang, Yong;
Hao, Liqing;
Zhao, Wenwu;
Gao, Xiaoming;
Fang, Li;
Zhang, Weijun

Publication type:

Article

Geometrical parameters, vibrational wavenumbers, and relationships established with six difluorobenzonitriles.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 5, p. 1099, doi. 10.1002/qua.21210

By:

Rastogi, V. K.;
Palafox, M. A.;
Singhal, Surabhi;
Ojha, S. P.;
Kiefer, W.

Publication type:

Article

Theoretical study of spectroscopic constants and molecular properties of rare-gas diatomic cations.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 5, p. 1067, doi. 10.1002/qua.21222

By:

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

Publication type:

Article

Integral equations and complex resonance energies for analytical potentials.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 5, p. 1029, doi. 10.1002/qua.21229

By:

Kapshai, V.;
Alferova, Tatjana;
Elander, Nils

Publication type:

Article

Pocket and antipocket conformations for the CH4@C84 endohedral fullerene.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 5, p. 1162, doi. 10.1002/qua.21230

By:

Rehaman, Abdul;
Gagliardi, Laura;
Pyykkö, Pekka

Publication type:

Article

Soft Coulomb hole method applied to molecules.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 5, p. 1046, doi. 10.1002/qua.21244

By:

Ortega‐Castro, J.;
Alfonso‐Méndez, L.;
Otto, P.;
Hernández‐Laguna, A.

Publication type:

Article

Theoretical study of the gas-phase SN2 reactions of X- with CH3OY (X, Y = Cl, Br, I).

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 5, p. 1142, doi. 10.1002/qua.21247

By:

Gai, Jing‐Gang;
Ren, Yi

Publication type:

Article

Theoretical studies of structures and stabilities of endohedral fullerenes X0/n+ @C32 (X = H, Li, Na, K, Be, Mg, Ca, B, Al, C, Si, N, P, n = 1–3).

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 5, p. 1241, doi. 10.1002/qua.21248

By:

Sun, Lili;
Chang, Yingfei;
Hong, Bo;
Wang, Rongshun

Publication type:

Article

Ab initio study on the reaction mechanism of ozone with bromine atom.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 5, p. 1085, doi. 10.1002/qua.21249

By:

Bing, Dan;
Zhao, Yongfang;
Hao, Fengyou;
Li, Xinying;
Liu, Fengli;
Zhang, Guohua;
Zhang, Pingxia

Publication type:

Article

Convergence of the partial wave expansion of the He ground state.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 5, p. 1150, doi. 10.1002/qua.21231

By:

Bromley, M. W. J.;
Mitroy, J.

Publication type:

Article

Theoretical study of the Si2NO potential energy surface.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 5, p. 1181, doi. 10.1002/qua.21232

By:

Yu, Guang‐Tao;
Huang, Xu‐Ri;
Ding, Yi‐Hong;
Chen, Wei;
Sun, Chia‐Chung

Publication type:

Article

Reactions of guanine with methyl chloride and methyl bromide: O6-methylation versus charge transfer complex formation.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 5, p. 1270, doi. 10.1002/qua.21233

By:

Shukla, P. K.;
Mishra, P. C.;
Suhai, S.

Publication type:

Article

Vibrational dynamics of hydrogen-bonded HCN complexes with OH and NH acids: Computational DFT systematic study.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 5, p. 1170, doi. 10.1002/qua.21235

By:

Alía, Jose M.;
Edwards, Howell G. M.

Publication type:

Article

Reactivation pathway of the hydrogenase H-cluster: Density functional theory study.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 5, p. 1248, doi. 10.1002/qua.21236

By:

Motiu, Stefan;
Dogaru, Daniela;
Gogonea, Valentin

Publication type:

Article

Electron affinities, gas phase acidities, and potential energy curves: Benzene.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 5, p. 1115, doi. 10.1002/qua.21237

By:

Jalbout, A. F.;
Trzaskowski, B.;
Chen, E. C. M.;
Chen, E. S.;
Adamowicz, Ludwik

Publication type:

Article

Quantum chemical investigation of linear hydrogen bonding in ONCCN···HX (X = F, Cl, Br) dimers.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 5, p. 1194, doi. 10.1002/qua.21238

By:

Varadwaj, Pradeep R.

Publication type:

Article

Application of the asymptotic iteration method to the exponential cosine screened Coulomb potential.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 5, p. 1040, doi. 10.1002/qua.21240

By:

Bayrak, O.;
Boztosun, I.

Publication type:

Article

Density of electron states in crystalline systems calculated in the presence and absence of the magnetic field.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 5, p. 1223, doi. 10.1002/qua.21245

By:

Olszewski, S.;
Roliński, T.

Publication type:

Article

Extraordinary superatom containing double shell nucleus: Li(HF)3Li connected mainly by intermolecular interactions.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 5, p. 1215, doi. 10.1002/qua.21246

By:

Sun, Xiao‐Ying;
Li, Zhi‐Ru;
Wu, Di;
Sun, Chia‐Chung

Publication type:

Article

Some continuous geometry transitions and the consequences for a transition-metal atom.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 5, p. 1073, doi. 10.1002/qua.21250

By:

Springborg, Michael;
Hegetschweiler, Kaspar

Publication type:

Article

Theoretical analysis of femtosecond fluorescence depletion spectra and vibrational relaxations of dye oxazine 750 and rhodamine 700 molecules in acetone solution.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 5, p. 1205, doi. 10.1002/qua.21251

By:

Dong, Li‐Qing;
Niu, Kai;
Cong, Shu‐Lin

Publication type:

Article

Electron attachment to the DNA bases adenine and guanine and dehydrogenation of their anionic derivatives: Density functional study.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 5, p. 1261, doi. 10.1002/qua.21252

By:

Xie, Hujun;
Cao, Zexing

Publication type:

Article

Density functional theory study of the interaction between formamide and uracil.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 5, p. 1253, doi. 10.1002/qua.21254

By:

Duan, Chunsheng;
Wu, Qunyan;
Ma, Hongkun;
Zhou, Xinming;
Zhou, Zhengyu

Publication type:

Article

Investigation of influence of electrical induction on electrostatic interaction of atoms and molecules in solution. 1. Dependence of atomic charges in molecule from environment based on the model of FQ theory.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 5, p. 1126, doi. 10.1002/qua.21259

By:

Keshtova, Svetlana V.;
Keshtova, Fatima M.

Publication type:

Article

The W algorithm and the <OVBAR>D</OVBAR> transformation for the numerical evaluation of three-center nuclear attraction integrals.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 5, p. 1060, doi. 10.1002/qua.21260

By:

Duret, Stefan;
Safouhi, Hassan

Publication type:

Article

Notice: Jing-Gang Gai, Yi Ren, Theoretical study of the gas-phase SN2 reactions of X- with CH3OY (X, Y = Cl, Br, I), International Journal of Quantum Chemistry (2006).

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 5, p. 1284, doi. 10.1002/qua.21304

By:

Jing-Gang Gai;
Yi Ren

Publication type:

Article

Works matching IS 00207608 AND DT 2007 AND VI 107 AND IP 5

Intramolecular hydrogen bond in the hydroxycyclohexadienyl peroxy radicals.

Geometrical parameters, vibrational wavenumbers, and relationships established with six difluorobenzonitriles.

Theoretical study of spectroscopic constants and molecular properties of rare-gas diatomic cations.

Integral equations and complex resonance energies for analytical potentials.

Pocket and antipocket conformations for the CH<sub>4</sub>@C<sub>84</sub> endohedral fullerene.

Soft Coulomb hole method applied to molecules.

Theoretical study of the gas-phase S<sub>N</sub>2 reactions of X<sup>-</sup> with CH<sub>3</sub>OY (X, Y = Cl, Br, I).

Theoretical studies of structures and stabilities of endohedral fullerenes X<sup>0/n+</sup> @C<sub>32</sub> (X = H, Li, Na, K, Be, Mg, Ca, B, Al, C, Si, N, P, n = 1–3).

Ab initio study on the reaction mechanism of ozone with bromine atom.

Convergence of the partial wave expansion of the He ground state.

Theoretical study of the Si<sub>2</sub>NO potential energy surface.

Reactions of guanine with methyl chloride and methyl bromide: O6-methylation versus charge transfer complex formation.

Vibrational dynamics of hydrogen-bonded HCN complexes with OH and NH acids: Computational DFT systematic study.

Reactivation pathway of the hydrogenase H-cluster: Density functional theory study.

Electron affinities, gas phase acidities, and potential energy curves: Benzene.

Quantum chemical investigation of linear hydrogen bonding in ONCCN···HX (X = F, Cl, Br) dimers.

Application of the asymptotic iteration method to the exponential cosine screened Coulomb potential.

Density of electron states in crystalline systems calculated in the presence and absence of the magnetic field.

Extraordinary superatom containing double shell nucleus: Li(HF)<sub>3</sub>Li connected mainly by intermolecular interactions.

Some continuous geometry transitions and the consequences for a transition-metal atom.

Theoretical analysis of femtosecond fluorescence depletion spectra and vibrational relaxations of dye oxazine 750 and rhodamine 700 molecules in acetone solution.

Electron attachment to the DNA bases adenine and guanine and dehydrogenation of their anionic derivatives: Density functional study.

Density functional theory study of the interaction between formamide and uracil.

Investigation of influence of electrical induction on electrostatic interaction of atoms and molecules in solution. 1. Dependence of atomic charges in molecule from environment based on the model of FQ theory.

The W algorithm and the <OVBAR>D</OVBAR> transformation for the numerical evaluation of three-center nuclear attraction integrals.

Notice: Jing-Gang Gai, Yi Ren, Theoretical study of the gas-phase S<sub>N</sub>2 reactions of X<sup>-</sup> with CH<sub>3</sub>OY (X, Y = Cl, Br, I), International Journal of Quantum Chemistry (2006).