Works matching IS 01928651 AND DT 2017 AND VI 38 AND IP 18

Results: 10

A theoretical investigation on doping superalkali for triggering considerable nonlinear optical properties of Si<sub>12</sub>C<sub>12</sub> nanostructure.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 18, p. 1574, doi. 10.1002/jcc.24796

By:

Lin, Zhifeng;
Lu, Tian;
Ding, Xun‐Lei

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2017, v. 38, n. 18, p. 1561, doi. 10.1002/jcc.24564
Publication type:: Article

Cover Image, Volume 38, Issue 18.

Published in:: Journal of Computational Chemistry, 2017, v. 38, n. 18, p. i, doi. 10.1002/jcc.24840
Publication type:: Article

Photo absorption of.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 18, p. 1567, doi. 10.1002/jcc.24784

By:

Hirano, Kenji;
Nakano, Hiroshi;
Nakao, Yoshihide;
Sato, Hirofumi;
Sakaki, Shigeyoshi

Publication type:

Article

BayesWHAM: A Bayesian approach for free energy estimation, reweighting, and uncertainty quantification in the weighted histogram analysis method.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 18, p. 1583, doi. 10.1002/jcc.24800

By:

Ferguson, Andrew L.

Publication type:

Article

Is coronene better described by Clar's aromatic π-sextet model or by the AdNDP representation?

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 18, p. 1606, doi. 10.1002/jcc.24801

By:

Kumar, Anand;
Duran, Miquel;
Solà, Miquel

Publication type:

Article

Theoretical estimation of redox potential of biological quinone cofactors.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 18, p. 1612, doi. 10.1002/jcc.24802

By:

Gillet, Natacha;
Lévy, Bernard;
Moliner, Vicent;
Demachy, Isabelle;
de la Lande, Aurélien

Publication type:

Article

Jumping between protein conformers using normal modes.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 18, p. 1622, doi. 10.1002/jcc.24803

By:

Mahajan, Swapnil;
Sanejouand, Yves‐Henri

Publication type:

Article

Combined quantum-mechanical molecular mechanics calculations with NWChem and AMBER: Excited state properties of green fluorescent protein chromophore analogue in aqueous solution.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 18, p. 1631, doi. 10.1002/jcc.24804

By:

Pirojsirikul, Teerapong;
Götz, Andreas W.;
Weare, John;
Walker, Ross C.;
Kowalski, Karol;
Valiev, Marat

Publication type:

Article

The role of the long-range exchange corrections in the description of electron delocalization in aromatic species.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 18, p. 1640, doi. 10.1002/jcc.24805

By:

Szczepanik, Dariusz W.;
Solà, Miquel;
Andrzejak, Marcin;
Pawełek, Barbara;
Dominikowska, Justyna;
Kukułka, Mercedes;
Dyduch, Karol;
Krygowski, Tadeusz M.;
Szatylowicz, Halina

Publication type:

Article