Works matching IS 01928651 AND DT 2016 AND VI 37 AND IP 11

Results: 15

Effects of an electric field on interaction of aromatic systems.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 11, p. 971, doi. 10.1002/jcc.24284

By:

Youn, Il Seung;
Cho, Woo Jong;
Kim, Kwang S.

Publication type:

Article

Effective protein conformational sampling based on predicted torsion angles.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 11, p. 976, doi. 10.1002/jcc.24285

By:

Yang, Yuedong;
Zhou, Yaoqi

Publication type:

Article

Combining classical molecular dynamics and quantum mechanical methods for the description of electronic excitations: The case of carotenoids.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 11, p. 981, doi. 10.1002/jcc.24286

By:

Prandi, Ingrid G.;
Viani, Lucas;
Andreussi, Oliviero;
Mennucci, Benedetta

Publication type:

Article

Structures and energetics of complexation of metal ions with ammonia, water, and benzene: A computational study.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 11, p. 992, doi. 10.1002/jcc.24288

By:

Sharma, Bhaskar;
Neela, Y. Indra;
Narahari Sastry, G.

Publication type:

Article

Density functional theory of the CuA-like Cu2S2 diamond core in Cu.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 11, p. 1005, doi. 10.1002/jcc.24289

By:

Witte, M.;
Gerstmann, U.;
Neuba, A.;
Henkel, G.;
Schmidt, W. G.

Publication type:

Article

Cover Image, Volume 37, Issue 11.

Published in:: Journal of Computational Chemistry, 2016, v. 37, n. 11, p. iii, doi. 10.1002/jcc.24353
Publication type:: Article

LOBSTER: A tool to extract chemical bonding from plane-wave based DFT.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 11, p. 1030, doi. 10.1002/jcc.24300

By:

Maintz, Stefan;
Deringer, Volker L.;
Tchougréeff, Andrei L.;
Dronskowski, Richard

Publication type:

Article

Focused grid-based resampling for protein docking and mapping.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 11, p. 961, doi. 10.1002/jcc.24273

By:

Mamonov, Artem B.;
Moghadasi, Mohammad;
Mirzaei, Hanieh;
Zarbafian, Shahrooz;
Grove, Laurie E.;
Bohnuud, Tanggis;
Vakili, Pirooz;
Ch. Paschalidis, Ioannis;
Vajda, Sandor;
Kozakov, Dima

Publication type:

Article

LICHEM: A QM/ MM program for simulations with multipolar and polarizable force fields.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 11, p. 1019, doi. 10.1002/jcc.24295

By:

Kratz, Eric G.;
Walker, Alice R.;
Lagardère, Louis;
Lipparini, Filippo;
Piquemal, Jean‐Philip;
Andrés Cisneros, G.

Publication type:

Article

Cover Image, Volume 37, Issue 11.

Published in:: Journal of Computational Chemistry, 2016, v. 37, n. 11, p. i, doi. 10.1002/jcc.24353
Publication type:: Article

Cover Image, Volume 37, Issue 11.

Published in:: Journal of Computational Chemistry, 2016, v. 37, n. 11, p. ii, doi. 10.1002/jcc.24365
Publication type:: Article

Coming Soon, Volume 37, Issue 11.

Published in:: Journal of Computational Chemistry, 2016, v. 37, n. 11, p. 955, doi. 10.1002/jcc.24141
Publication type:: Article

Table of Contents, Volume 37, Issue 11.

Published in:: Journal of Computational Chemistry, 2016, v. 37, n. 11, p. 958, doi. 10.1002/jcc.24142
Publication type:: Article

Editorial Board, Volume 37, Issue 11.

Published in:: Journal of Computational Chemistry, 2016, v. 37, n. 11, p. 957, doi. 10.1002/jcc.24143
Publication type:: Article

Copyright, Volume 37, Issue 11.

Published in:: Journal of Computational Chemistry, 2016, v. 37, n. 11, p. 956, doi. 10.1002/jcc.24144
Publication type:: Article