Works matching IS 00207608 AND DT 2016 AND VI 116 AND IP 9

Results: 9

Cover Image, Volume 116, Issue 9.

Published in:: International Journal of Quantum Chemistry, 2016, v. 116, n. 9, p. i, doi. 10.1002/qua.25135
Publication type:: Article

Issue information.

Published in:: International Journal of Quantum Chemistry, 2016, v. 116, n. 9, p. 657, doi. 10.1002/qua.25136
Publication type:: Article

Theoretical study of the interaction of fluorinated dimethyl ethers and the ClF and HF molecules. Comparison between halogen and hydrogen bonds.

Published in:

International Journal of Quantum Chemistry, 2016, v. 116, n. 9, p. 670, doi. 10.1002/qua.25083

By:

Sutradhar, Dipankar;
Chandra, Asit K.;
Zeegers ‐ Huyskens, Thérèse

Publication type:

Article

Charge distribution and hydrogen bonding of a collagen α2-chain in vacuum, hydrated, neutral, and charged structural models.

Published in:

International Journal of Quantum Chemistry, 2016, v. 116, n. 9, p. 681, doi. 10.1002/qua.25089

By:

Eifler, Jay;
Podgornik, Rudi;
Steinmetz, Nicole F.;
French, Roger H.;
Parsegian, V. Adrian;
Ching, Wai ‐ Yim

Publication type:

Article

Theoretical study of global and local reactivities of coumarin and its hydroxylated derivatives.

Published in:

International Journal of Quantum Chemistry, 2016, v. 116, n. 9, p. 663, doi. 10.1002/qua.25072

By:

Melendez, Francisco J.;
Durand ‐ Niconoff, J. Sergio;
Domínguez ‐ Ortiz, Miguel A.;
García ‐ Barradas, Oscar;
Caballero, Norma A.;
González, Enrique

Publication type:

Article

Performance of density functional theory on the anisotropic halogen···halogen interactions and potential energy surface: Problems and possible solutions.

Published in:

International Journal of Quantum Chemistry, 2016, v. 116, n. 9, p. 710, doi. 10.1002/qua.25093

By:

Liu, Fang;
Du, Likai;
Zhang, Dongju;
Gao, Jun

Publication type:

Article

Combining rival π-space descriptions of O3 and of SO2.

Published in:

International Journal of Quantum Chemistry, 2016, v. 116, n. 9, p. 718, doi. 10.1002/qua.25094

By:

Penotti, Fabio E.;
Cooper, David L.

Publication type:

Article

Reaction mechanisms of methanol oxidation by FeIVO biomimetic complex.

Published in:

International Journal of Quantum Chemistry, 2016, v. 116, n. 9, p. 692, doi. 10.1002/qua.25090

By:

Zhao, Junfeng;
Sun, Xiaoli;
Huang, Xuri;
Li, Jilai

Publication type:

Article

A post- HF study on the halogen bonding interaction of pyrene with diatomic halogen molecules.

Published in:

International Journal of Quantum Chemistry, 2016, v. 116, n. 9, p. 702, doi. 10.1002/qua.25091

By:

Sütay, Berkay;
Yurtsever, Mine;
Yurtsever, Ersin

Publication type:

Article

Works matching IS 00207608 AND DT 2016 AND VI 116 AND IP 9

Cover Image, Volume 116, Issue 9.

Issue information.

Theoretical study of the interaction of fluorinated dimethyl ethers and the ClF and HF molecules. Comparison between halogen and hydrogen bonds.

Charge distribution and hydrogen bonding of a collagen α<sub>2</sub>-chain in vacuum, hydrated, neutral, and charged structural models.

Theoretical study of global and local reactivities of coumarin and its hydroxylated derivatives.

Performance of density functional theory on the anisotropic halogen···halogen interactions and potential energy surface: Problems and possible solutions.

Combining rival π-space descriptions of O<sub>3</sub> and of SO<sub>2</sub>.

Reaction mechanisms of methanol oxidation by Fe<sup>IV</sup>O biomimetic complex.

A post- HF study on the halogen bonding interaction of pyrene with diatomic halogen molecules.