Works matching IS 01928651 AND DT 2016 AND VI 37 AND IP 9

Results: 15

How the substituents in corannulene and sumanene derivatives alter their molecular assemblings and charge transport properties?-A theoretical study with a dimer model.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 9, p. 813, doi. 10.1002/jcc.24271

By:

Chen, Xi;
Bai, Fu‐Quan;
Tang, Yongan;
Zhang, Hong‐Xing

Publication type:

Article

4f fine-structure levels as the dominant error in the electronic structures of binary lanthanide oxides.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 9, p. 825, doi. 10.1002/jcc.24272

By:

Huang, Bolong

Publication type:

Article

Evaluating thermodynamic integration performance of the new amber molecular dynamics package and assess potential halogen bonds of enoyl- ACP reductase (FabI) benzimidazole inhibitors.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 9, p. 836, doi. 10.1002/jcc.24274

By:

Su, Pin‐Chih;
Johnson, Michael E.

Publication type:

Article

Toward the identification of molecular cogs.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 9, p. 848, doi. 10.1002/jcc.24275

By:

Dziubiński, Maciej;
Lesyng, Bogdan

Publication type:

Article

Cover Image, Volume 37, Issue 9.

Published in:: Journal of Computational Chemistry, 2016, v. 37, n. 9, p. ii, doi. 10.1002/jcc.24340
Publication type:: Article

Cover Image, Volume 37, Issue 9.

Published in:: Journal of Computational Chemistry, 2016, v. 37, n. 9, p. iii, doi. 10.1002/jcc.24341
Publication type:: Article

A new algorithm for construction of coarse-grained sites of large biomolecules.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 9, p. 795, doi. 10.1002/jcc.24265

By:

Li, Min;
Zhang, John Z. H.;
Xia, Fei

Publication type:

Article

Real-time feedback from iterative electronic structure calculations.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 9, p. 805, doi. 10.1002/jcc.24268

By:

Vaucher, Alain C.;
Haag, Moritz P.;
Reiher, Markus

Publication type:

Article

Copyright, Volume 37, Issue 9.

Published in:: Journal of Computational Chemistry, 2016, v. 37, n. 9, p. 782, doi. 10.1002/jcc.24140
Publication type:: Article

Cover Image, Volume 37, Issue 9.

Published in:: Journal of Computational Chemistry, 2016, v. 37, n. 9, p. i, doi. 10.1002/jcc.24339
Publication type:: Article

Modeling emission features of salicylidene aniline molecular crystals: A QM/ QM' approach.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 9, p. 861, doi. 10.1002/jcc.24282

By:

Presti, Davide;
Labat, Frédéric;
Pedone, Alfonso;
Frisch, Michael J.;
Hratchian, Hrant P.;
Ciofini, Ilaria;
Cristina Menziani, Maria;
Adamo, Carlo

Publication type:

Article

Surface chemistry of oxygen on aluminum-Performance of the density functionals: PBE, PBE0, M06, and M06-L.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 9, p. 787, doi. 10.1002/jcc.24233

By:

Lousada, Cláudio M.;
Korzhavyi, Pavel A.

Publication type:

Article

Coming Soon, Volume 37, Issue 9.

Published in:: Journal of Computational Chemistry, 2016, v. 37, n. 9, p. 781, doi. 10.1002/jcc.24137
Publication type:: Article

Table of Contents, Volume 37, Issue 9.

Published in:: Journal of Computational Chemistry, 2016, v. 37, n. 9, p. 784, doi. 10.1002/jcc.24138
Publication type:: Article

Editorial Board, Volume 37, Issue 9.

Published in:: Journal of Computational Chemistry, 2016, v. 37, n. 9, p. 783, doi. 10.1002/jcc.24139
Publication type:: Article