Works matching IS 01928651 AND DT 2015 AND VI 36 AND IP 3

Results: 9

Symmetry calculation for molecules and transition states.

Published in:

Journal of Computational Chemistry, 2015, v. 36, n. 3, p. 181, doi. 10.1002/jcc.23788

By:

Vandewiele, Nick M.;
Van de Vijver, Ruben;
Van Geem, Kevin M.;
Reyniers, Marie‐Françoise;
Marin, Guy B.

Publication type:

Article

Cover Image, Volume 36, Issue 3.

Published in:: 2015
Publication type:: Other

Nature of the water/aromatic parallel alignment interactions.

Published in:

Journal of Computational Chemistry, 2015, v. 36, n. 3, p. 171, doi. 10.1002/jcc.23783

By:

Mitoraj, Mariusz P.;
Janjić, Goran V.;
Medaković, Vesna B.;
Veljković, Dušan Ž.;
Michalak, Artur;
Zarić, Snežana D.;
Milčić, Miloš K.

Publication type:

Article

Linear-scaling self-consistent field calculations based on divide-and-conquer method using resolution-of-identity approximation on graphical processing units.

Published in:

Journal of Computational Chemistry, 2015, v. 36, n. 3, p. 164, doi. 10.1002/jcc.23782

By:

Yoshikawa, Takeshi;
Nakai, Hiromi

Publication type:

Article

Semiempirical and DFT computations of the influence of Tb(III) dopant on unit cell dimensions of cerium(III) fluoride.

Published in:

Journal of Computational Chemistry, 2015, v. 36, n. 3, p. 193, doi. 10.1002/jcc.23789

By:

Shyichuk, Andrii;
Runowski, Marcin;
Lis, Stefan;
Kaczkowski, Jakub;
Jezierski, Andrzej

Publication type:

Article

Cover Image, Volume 36, Issue 3.

Published in:: 2015
Publication type:: Other

Clarifying and illustrating the electronic energy transfer pathways in trimeric and hexameric aggregation state of cyanobacteria allophycocyanin within the framework of Förster theory.

Published in:

Journal of Computational Chemistry, 2015, v. 36, n. 3, p. 137, doi. 10.1002/jcc.23770

By:

Ren, Yanliang;
Melhem, Osama;
Li, Yongjian;
Chi, Bo;
Han, Xinya;
Zhu, Hao;
Feng, Lingling;
Wan, Jian;
Xu, Xin

Publication type:

Article

Isolated pentagon rule violating endohedral metallofullerenes explained using the Hückel rule: A statistical mechanical study of the C<sub>84</sub> Isomeric Set.

Published in:

Journal of Computational Chemistry, 2015, v. 36, n. 3, p. 146, doi. 10.1002/jcc.23774

By:

Fuhrer, Timothy J.;
Lambert, Angel M.

Publication type:

Article

Theoretical analysis of excited states and energy transfer mechanism in conjugated dendrimers.

Published in:

Journal of Computational Chemistry, 2015, v. 36, n. 3, p. 151, doi. 10.1002/jcc.23778

By:

Huang, Jing;
Du, Likai;
Hu, Deping;
Lan, Zhenggang

Publication type:

Article