Works matching IS 01928651 AND DT 2017 AND VI 38 AND IP 19

Results: 10

A Fukui function-guided genetic algorithm. Assessment on structural prediction of Si<sub> n</sub> ( n = 12-20) clusters.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 19, p. 1668, doi. 10.1002/jcc.24810

By:

Yañez, Osvaldo;
Vásquez‐Espinal, Alejandro;
Inostroza, Diego;
Ruiz, Lina;
Pino‐Rios, Ricardo;
Tiznado, William

Publication type:

Article

Accuracy of finite-difference harmonic frequencies in density functional theory.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 19, p. 1678, doi. 10.1002/jcc.24811

By:

Liu, Kuan‐Yu;
Liu, Jie;
Herbert, John M.

Publication type:

Article

Current density analysis of electron transport through molecular wires in open quantum systems.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 19, p. 1685, doi. 10.1002/jcc.24812

By:

Nozaki, Daijiro;
Schmidt, Wolf Gero

Publication type:

Article

Combining frozen-density embedding with the conductor-like screening model using Lagrangian techniques for response properties.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 19, p. 1693, doi. 10.1002/jcc.24813

By:

Schieschke, Nils;
Di Remigio, Roberto;
Frediani, Luca;
Heuser, Johannes;
Höfener, Sebastian

Publication type:

Article

Theoretical evidence for bond stretch isomerism in Grubbs olefin metathesis.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 19, p. 1704, doi. 10.1002/jcc.24814

By:

Remya, Premaja R.;
Suresh, Cherumuttathu H.

Publication type:

Article

Theoretical insights into the nature of PtSn bond: Reevaluating the bonding/back-bonding properties of trichlorostannate with comparison to the cyano ligand.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 19, p. 1712, doi. 10.1002/jcc.24815

By:

Papp, Tamara;
Kollár, László;
Kégl, Tamás

Publication type:

Article

Cover Image, Volume 38, Issue 19.

Published in:: Journal of Computational Chemistry, 2017, v. 38, n. 19, p. i, doi. 10.1002/jcc.24852
Publication type:: Article

On the formation of smaller p-block endohedral fullerenes: Bonding analysis in the E@C<sub>20</sub> (E = Si, Ge, Sn, Pb) series from relativistic DFT calculations.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 19, p. 1661, doi. 10.1002/jcc.24809

By:

Muñoz‐Castro, Alvaro;
King, R. Bruce

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2017, v. 38, n. 19, p. 1655, doi. 10.1002/jcc.24632
Publication type:: Article

Cassandra: An open source Monte Carlo package for molecular simulation.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 19, p. 1727, doi. 10.1002/jcc.24807

By:

Shah, Jindal K.;
Marin‐Rimoldi, Eliseo;
Mullen, Ryan Gotchy;
Keene, Brian P.;
Khan, Sandip;
Paluch, Andrew S.;
Rai, Neeraj;
Romanielo, Lucienne L.;
Rosch, Thomas W.;
Yoo, Brian;
Maginn, Edward J.

Publication type:

Article