Works matching IS 00207608 AND DT 2014 AND VI 114 AND IP 13

Results: 9

TDDFT modeling of the CO-photolysis of Fe2(S2C3H6)(CO)6, a model of the [FeFe]-hydrogenase catalytic site.

Published in:

International Journal of Quantum Chemistry, 2014, v. 114, n. 13, p. 851, doi. 10.1002/qua.24667

By:

Bertini, Luca;
Greco, Claudio;
Fantucci, Piercarlo;
Gioia, Luca

Publication type:

Article

Density functional study of hydrogen adsorption and diffusion on Ni-loaded graphene and graphene oxide.

Published in:

International Journal of Quantum Chemistry, 2014, v. 114, n. 13, p. 879, doi. 10.1002/qua.24680

By:

Li, Qingzheng;
Wang, Houyuan;
Xia, Haiping;
Wei, Shihao;
Yang, Jianhui

Publication type:

Article

Accurate binding energies of hydrogen, halogen, and dihydrogen bonded complexes and cation enhanced binding strengths.

Published in:

International Journal of Quantum Chemistry, 2014, v. 114, n. 13, p. 885, doi. 10.1002/qua.24688

By:

Mohan, Neetha;
Suresh, Cherumuttathu H.

Publication type:

Article

Inside Cover, Volume 114, Issue 13.

Published in:: 2014
Publication type:: Other

Inverse quantum chemistry: Concepts and strategies for rational compound design.

Published in:

International Journal of Quantum Chemistry, 2014, v. 114, n. 13, p. 823, doi. 10.1002/qua.24687

By:

Weymuth, Thomas;
Reiher, Markus

Publication type:

Article

A density functional theory study on lewis acid-catalyzed transesterification of β-oxodithioesters.

Published in:

International Journal of Quantum Chemistry, 2014, v. 114, n. 13, p. 862, doi. 10.1002/qua.24669

By:

Guo, Xiaokang;
Chen, Lihui;
Zhu, Yanyan;
Zhang, Anqi;
Wei, Donghui;
Tang, Mingsheng

Publication type:

Article

Cover Image, Volume 114, Issue 13.

Published in:: 2014
Publication type:: Other

Substitution effect on the intermolecular halogen and hydrogen bonds of the σ-bonded fluorinated pyridine···XY/HX complexes (XY = F2, Cl2, ClF; HX = HF, HCl).

Published in:

International Journal of Quantum Chemistry, 2014, v. 114, n. 13, p. 869, doi. 10.1002/qua.24679

By:

Sladek, Vladimir;
Punyain, Kraiwan;
Ilčin, Michal;
Lukeš, Vladimír

Publication type:

Article

Gradient-driven molecule construction: An inverse approach applied to the design of small-molecule fixating catalysts.

Published in:

International Journal of Quantum Chemistry, 2014, v. 114, n. 13, p. 838, doi. 10.1002/qua.24686

By:

Weymuth, Thomas;
Reiher, Markus

Publication type:

Article

Works matching IS 00207608 AND DT 2014 AND VI 114 AND IP 13

TDDFT modeling of the CO-photolysis of Fe<sub>2</sub>(S<sub>2</sub>C<sub>3</sub>H<sub>6</sub>)(CO)<sub>6</sub>, a model of the [FeFe]-hydrogenase catalytic site.

Density functional study of hydrogen adsorption and diffusion on Ni-loaded graphene and graphene oxide.

Accurate binding energies of hydrogen, halogen, and dihydrogen bonded complexes and cation enhanced binding strengths.

Inside Cover, Volume 114, Issue 13.

Inverse quantum chemistry: Concepts and strategies for rational compound design.

A density functional theory study on lewis acid-catalyzed transesterification of β-oxodithioesters.

Cover Image, Volume 114, Issue 13.

Substitution effect on the intermolecular halogen and hydrogen bonds of the σ-bonded fluorinated pyridine···XY/HX complexes (XY = F<sub>2</sub>, Cl<sub>2</sub>, ClF; HX = HF, HCl).

Gradient-driven molecule construction: An inverse approach applied to the design of small-molecule fixating catalysts.