Works matching IS 00207608 AND DT 2016 AND VI 116 AND IP 24

Results: 12

Depicting electronic distributions from accurate computational first principles: On the relationship between the complex patterns of bonding interaction and the back-donation phenomenon.

Published in:

International Journal of Quantum Chemistry, 2016, v. 116, n. 24, p. 1851, doi. 10.1002/qua.25285

By:

Lobayan, Rosana M.;
Bochicchio, Roberto C.;
Pérez del Valle, Carlos

Publication type:

Article

Enhanced quantum size effect in Li and Na clusters via rare gas doping.

Published in:

International Journal of Quantum Chemistry, 2016, v. 116, n. 24, p. 1829, doi. 10.1002/qua.25223

By:

Bo, Maolin;
Guo, Yongling;
Liu, Yonghui;
Peng, Cheng;
Huang, Yongli;
Sun, Chang Q.

Publication type:

Article

How different is pyrimidine as a core component of DNA base from its diazine isomers: A DFT study?

Published in:

International Journal of Quantum Chemistry, 2016, v. 116, n. 24, p. 1836, doi. 10.1002/qua.25229

By:

Chatterjee, Subhojyoti;
Wang, Feng

Publication type:

Article

Counter anion in Li+-encapsulated C60 can further enhance the rate of Diels- Alder reaction: A DFT study.

Published in:

International Journal of Quantum Chemistry, 2016, v. 116, n. 24, p. 1846, doi. 10.1002/qua.25283

By:

Zhang, Dawei;
Li, Haisheng;
Wang, Huixian;
Li, Liben

Publication type:

Article

Theoretical study of selenium and tellurium impurities in (ZnO)6 clusters using DFT and TDDFT.

Published in:

International Journal of Quantum Chemistry, 2016, v. 116, n. 24, p. 1862, doi. 10.1002/qua.25287

By:

Bensiradj, Nour El Houda;
Saal, Amar;
Dekhira, Azeddine;
Ouamerali, Ourida

Publication type:

Article

Cation-anion radical interactions between halopyridinium cations and metal dithiolene complexes [M(C2S2)2CN]−•: A theoretical study of halogen bonds in conducting or magnetic molecular materials.

Published in:

International Journal of Quantum Chemistry, 2016, v. 116, n. 24, p. 1872, doi. 10.1002/qua.25293

By:

Zhao, Chengxi;
Lu, Yunxiang;
Wang, Guimin;
Zhu, Weiliang

Publication type:

Article

Depurated inversion method for orbital-specific exchange potentials.

Published in:

International Journal of Quantum Chemistry, 2016, v. 116, n. 24, p. 1882, doi. 10.1002/qua.25295

By:

Mendez, Alejandra M. P.;
Mitnik, Darío M.;
Miraglia, Jorge E.

Publication type:

Article

Response to: 'Comment on 'The effect of confinement on the electronic energy and polarizability of a hydrogen molecular ion''.

Published in:

International Journal of Quantum Chemistry, 2016, v. 116, n. 24, p. 1894, doi. 10.1002/qua.25297

By:

Fernando da Silva, J.;
Ramos Silva, F.;
Drigo Filho, E.

Publication type:

Article

Corrigendum: A perspective on the density matrix purification for linear scaling electronic structure calculations.

Published in:

International Journal of Quantum Chemistry, 2016, v. 116, n. 24, p. 1898, doi. 10.1002/qua.25305

By:

Kim, Jaehoon;
Jung, Yousung

Publication type:

Article

Cover Image, Volume 116, Issue 24.

Published in:: International Journal of Quantum Chemistry, 2016, v. 116, n. 24, p. i, doi. 10.1002/qua.25316
Publication type:: Article

Issue information.

Published in:: International Journal of Quantum Chemistry, 2016, v. 116, n. 24, p. 1823, doi. 10.1002/qua.25317
Publication type:: Article

Comment on 'The effect of confinement on the electronic energy and polarizability of a hydrogen molecular ion' by Josimar Fernando da Silva, Fabricio Ramos Silva and Elso Drigo Filho, Int. J. Quantum Chem. 2016, 116, 497-503.

Published in:

International Journal of Quantum Chemistry, 2016, v. 116, n. 24, p. 1891, doi. 10.1002/qua.25298

By:

Cruz, S. A.;
Olivares ‐ Pilón, H.

Publication type:

Article

Works matching IS 00207608 AND DT 2016 AND VI 116 AND IP 24

Depicting electronic distributions from accurate computational first principles: On the relationship between the complex patterns of bonding interaction and the back-donation phenomenon.

Enhanced quantum size effect in Li and Na clusters via rare gas doping.

How different is pyrimidine as a core component of DNA base from its diazine isomers: A DFT study?

Counter anion in Li<sup>+</sup>-encapsulated C<sub>60</sub> can further enhance the rate of Diels- Alder reaction: A DFT study.

Theoretical study of selenium and tellurium impurities in (ZnO)<sub>6</sub> clusters using DFT and TDDFT.

Cation-anion radical interactions between halopyridinium cations and metal dithiolene complexes [M(C<sub>2</sub>S<sub>2</sub>)<sub>2</sub>CN]<sup>−•</sup>: A theoretical study of halogen bonds in conducting or magnetic molecular materials.

Depurated inversion method for orbital-specific exchange potentials.

Response to: 'Comment on 'The effect of confinement on the electronic energy and polarizability of a hydrogen molecular ion''.

Corrigendum: A perspective on the density matrix purification for linear scaling electronic structure calculations.

Cover Image, Volume 116, Issue 24.

Issue information.

Comment on 'The effect of confinement on the electronic energy and polarizability of a hydrogen molecular ion' by Josimar Fernando da Silva, Fabricio Ramos Silva and Elso Drigo Filho, Int. J. Quantum Chem. 2016, 116, 497-503.