Works matching IS 00207608 AND DT 2010 AND VI 110 AND IP 10

Results: 23

Quantum chemical topology: The electronic structure of the alkaline nitrites MONO (M = Li, Na, K) studied by means of topological analysis of the electron localization function.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 10, p. 1890, doi. 10.1002/qua.22383

By:

Berski, Sławomir;
Latajka, Zdzisław

Publication type:

Article

Theoretical study on electronic structure of (CNC)Fe_2N2 and its N2 elimination mechanism.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 10, p. 1880, doi. 10.1002/qua.22382

By:

Zhang, Xiang

Publication type:

Article

Quasi-classical trajectory stereodynamics study of the Li + HF(v = 0, j = 0) → LiF + H reaction.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 10, p. 1842, doi. 10.1002/qua.22374

By:

Yuan, Ming‐Hu;
Zhao, Guo‐Jun

Publication type:

Article

Theoretical study on second-order nonlinear optical properties of spin crossover Fe(III) phenolate-pyridyl Schiff base complexes.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 10, p. 1863, doi. 10.1002/qua.22373

By:

Zhao, Hai‐Bo;
Sun, Shi‐Ling;
Qiu, Yong‐Qing;
Liu, Chun‐Guang;
Su, Zhong‐Min

Publication type:

Article

Evaluation of one-electron molecular integrals over complete orthonormal sets of Ψα -ETO using auxiliary functions.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 10, p. 1803, doi. 10.1002/qua.22369

By:

Guseinov, Israfil I.;
Sahin, Ercan

Publication type:

Article

Comparative study on formamide–water complex.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 10, p. 1994, doi. 10.1002/qua.22368

By:

Nagaraju, M.;
Narahari Sastry, G.

Publication type:

Article

Theoretical investigation on sulfur-containing chelating resin-divalent metal complexes.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 10, p. 1982, doi. 10.1002/qua.22366

By:

Niu, Yuzhong;
Feng, Shengyu;
Ding, Yunqiao;
Qu, Rongjun;
Wang, Dengxu;
Han, Jianjun

Publication type:

Article

Geometrical properties of nodal surfaces of many-electron wave functions.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 10, p. 1809, doi. 10.1002/qua.22365

By:

Chuvylkin, Nikolai D.;
Smolenskii, Evgenii A.;
Molchanova, Marina S.;
Zefirov, Nikolai S.

Publication type:

Article

Interaction between NH2NO and H2O2: A quantum chemistry study.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 10, p. 1972, doi. 10.1002/qua.22364

By:

Roohi, Hossein;
Nowroozi, Alireza;
Bavafa, Sadegh;
Akbary, Fahemeh;
Eshghi, Fazlola

Publication type:

Article

Tautomeric forms of adenine: Vertical ionization energies and Dyson orbitals.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 10, p. 1901, doi. 10.1002/qua.22363

By:

Singh, Raman K.;
Ortiz, J. V.;
Mishra, Manoj K.

Publication type:

Article

Chemical reactivity and magnetism of graphene.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 10, p. 1938, doi. 10.1002/qua.22362

By:

Sheka, Elena F.;
Chernozatonskii, Leonid A.

Publication type:

Article

A new approach to molecular phylogeny of H5N1 avian influenza viruses in Asia.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 10, p. 1964, doi. 10.1002/qua.22359

By:

Wang, Huiling;
Zhang, Yusen

Publication type:

Article

Ground state for two-electron and electron-muon three-body atomic systems.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 10, p. 1820, doi. 10.1002/qua.22356

By:

Rodriguez, K. V.;
Ancarani, L. U.;
Gasaneo, G.;
Mitnik, D. M.

Publication type:

Article

Quantum chemical study of dissociation of H2 on C3H3V organometallic compound.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 10, p. 1947, doi. 10.1002/qua.22355

By:

Kalamse, Vijayanand;
Wadnerkar, Nitin;
Chaudhari, Ajay

Publication type:

Article

The electronic structure of biologically relevant Fe(0) systems.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 10, p. 1848, doi. 10.1002/qua.22354

By:

Kis, Zoltán;
Silaghi‐Dumitrescu, Radu

Publication type:

Article

First-principles calculation of second-order elastic constants and equations of state for lithium azide, LiN3, and lead azide, Pb(N3)2.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 10, p. 1916, doi. 10.1002/qua.22351

By:

Perger, W. F.

Publication type:

Article

Novel metal-[metal oxide]-nonmetal sandwich-like superalkali compounds Li3OMC5H5 (M = Be, Mg, and Ca): How to increase the aromaticity of Li<STACK>3+</STACK> ring?

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 10, p. 1953, doi. 10.1002/qua.22349

By:

Wang, Yin‐Feng;
Chen, Wei;
Yu, Guang‐Tao;
Li, Zhi‐Ru;
Sun, Chia‐Chung

Publication type:

Article

Ab initio studies of the characteristics of hydrogen bonds involving aromatically bound hydroxyl and amino groups and the effects of aromatic fluorine substitution on these interactions.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 10, p. 1833, doi. 10.1002/qua.22346

By:

Riley, Kevin E.

Publication type:

Article

Ab initio investigation of water clusters (H2O)n (n = 2–34).

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 10, p. 1923, doi. 10.1002/qua.22341

By:

Qian, Ping;
Song, Wei;
Lu, Linan;
Yang, Zhongzhi

Publication type:

Article

Theoretical prediction on HBeN- and HNBe- anions using multiconfiguration second-order perturbation theory.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 10, p. 1857, doi. 10.1002/qua.22340

By:

Li, Wen‐Zuo;
Cheng, Jian‐Bo;
Zhong Li, Qing‐;
Gong, Bao‐An;
Sun, Jia‐Zhong

Publication type:

Article

The O···H intramolecular hydrogen bond in 4-X-2-hydroxybenzaldehydes: The relationships between geometrical parameters, estimated binding energies, and NMR data.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 10, p. 1871, doi. 10.1002/qua.22339

By:

Ebrahimi, A.;
Khorasani, S. M. Habibi;
Neyband, R. S.

Publication type:

Article

Erratum: Inverse problems in quantum chemistry.

Published in:

2010

By:

Karwowski, Jacek

Publication type:

Erratum

Application of Lobatto polynomials in atomic physics.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 10, p. 1793, doi. 10.1002/qua.22357

By:

Romanowski, Zbigniew

Publication type:

Article

Works matching IS 00207608 AND DT 2010 AND VI 110 AND IP 10

Quantum chemical topology: The electronic structure of the alkaline nitrites MONO (M = Li, Na, K) studied by means of topological analysis of the electron localization function.

Theoretical study on electronic structure of (CNC)Fe_2N<sub>2</sub> and its N<sub>2</sub> elimination mechanism.

Quasi-classical trajectory stereodynamics study of the Li + HF(v = 0, j = 0) → LiF + H reaction.

Theoretical study on second-order nonlinear optical properties of spin crossover Fe(III) phenolate-pyridyl Schiff base complexes.

Evaluation of one-electron molecular integrals over complete orthonormal sets of Ψ<sup>α</sup> -ETO using auxiliary functions.

Comparative study on formamide–water complex.

Theoretical investigation on sulfur-containing chelating resin-divalent metal complexes.

Geometrical properties of nodal surfaces of many-electron wave functions.

Interaction between NH<sub>2</sub>NO and H<sub>2</sub>O<sub>2</sub>: A quantum chemistry study.

Tautomeric forms of adenine: Vertical ionization energies and Dyson orbitals.

Chemical reactivity and magnetism of graphene.

A new approach to molecular phylogeny of H5N1 avian influenza viruses in Asia.

Ground state for two-electron and electron-muon three-body atomic systems.

Quantum chemical study of dissociation of H<sub>2</sub> on C<sub>3</sub>H<sub>3</sub>V organometallic compound.

The electronic structure of biologically relevant Fe(0) systems.

First-principles calculation of second-order elastic constants and equations of state for lithium azide, LiN<sub>3</sub>, and lead azide, Pb(N<sub>3</sub>)<sub>2</sub>.

Novel metal-[metal oxide]-nonmetal sandwich-like superalkali compounds Li<sub>3</sub>OMC<sub>5</sub>H<sub>5</sub> (M = Be, Mg, and Ca): How to increase the aromaticity of Li<STACK><sub>3</sub><sup>+</sup></STACK> ring?

Ab initio studies of the characteristics of hydrogen bonds involving aromatically bound hydroxyl and amino groups and the effects of aromatic fluorine substitution on these interactions.

Ab initio investigation of water clusters (H<sub>2</sub>O)<sub>n</sub> (n = 2–34).

Theoretical prediction on HBeN<sup>-</sup> and HNBe<sup>-</sup> anions using multiconfiguration second-order perturbation theory.

The O···H intramolecular hydrogen bond in 4-X-2-hydroxybenzaldehydes: The relationships between geometrical parameters, estimated binding energies, and NMR data.

Erratum: Inverse problems in quantum chemistry.

Application of Lobatto polynomials in atomic physics.