Works matching IS 01928651 AND DT 2017 AND VI 38 AND IP 3

Results: 8

Deformed transition-state theory: Deviation from Arrhenius behavior and application to bimolecular hydrogen transfer reaction rates in the tunneling regime.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 3, p. 178, doi. 10.1002/jcc.24529

By:

Carvalho‐Silva, Valter H.;
Aquilanti, Vincenzo;
de Oliveira, Heibbe C. B.;
Mundim, Kleber C.

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2017, v. 38, n. 3, p. 127, doi. 10.1002/jcc.24600
Publication type:: Article

Theoretical study of the atrazine pesticide interaction with pyrophyllite and Ca2+-montmorillonite clay surfaces.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 3, p. 133, doi. 10.1002/jcc.24530

By:

Belzunces, Bastien;
Hoyau, Sophie;
Benoit, Magali;
Tarrat, Nathalie;
Bessac, Fabienne

Publication type:

Article

From C58 to C62 and back: Stability, structural similarity, and ring current.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 3, p. 144, doi. 10.1002/jcc.24661

By:

Gan, Li‐Hua;
Wu, Rui;
Tian, Jian‐Lei;
Clarke, Joseph;
Gibson, Christopher;
Fowler, Patrick W.

Publication type:

Article

Adaptive partitioning by local density-peaks: An efficient density-based clustering algorithm for analyzing molecular dynamics trajectories.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 3, p. 152, doi. 10.1002/jcc.24664

By:

Liu, Song;
Zhu, Lizhe;
Sheong, Fu Kit;
Wang, Wei;
Huang, Xuhui

Publication type:

Article

Developing multisite empirical force field models for Pt(II) and cisplatin.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 3, p. 161, doi. 10.1002/jcc.24665

By:

Cvitkovic, John P.;
Kaminski, George A.

Publication type:

Article

Improving scoring-docking-screening powers of protein-ligand scoring functions using random forest.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 3, p. 169, doi. 10.1002/jcc.24667

By:

Wang, Cheng;
Zhang, Yingkai

Publication type:

Article

Cover Image, Volume 38, Issue 3.

Published in:: Journal of Computational Chemistry, 2017, v. 38, n. 3, p. i, doi. 10.1002/jcc.24698
Publication type:: Article

Works matching IS 01928651 AND DT 2017 AND VI 38 AND IP 3

Deformed transition-state theory: Deviation from Arrhenius behavior and application to bimolecular hydrogen transfer reaction rates in the tunneling regime.

Issue Information.

Theoretical study of the atrazine pesticide interaction with pyrophyllite and Ca<sup>2+</sup>-montmorillonite clay surfaces.

From C<sub>58</sub> to C<sub>62</sub> and back: Stability, structural similarity, and ring current.

Adaptive partitioning by local density-peaks: An efficient density-based clustering algorithm for analyzing molecular dynamics trajectories.

Developing multisite empirical force field models for Pt(II) and cisplatin.

Improving scoring-docking-screening powers of protein-ligand scoring functions using random forest.

Cover Image, Volume 38, Issue 3.