Works matching IS 01928651 AND DT 2019 AND VI 40 AND IP 30

Results: 10

WavePacket: A Matlab package for numerical quantum dynamics. III. Quantum‐classical simulations and surface hopping trajectories.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 30, p. 2677, doi. 10.1002/jcc.26045

By:

Schmidt, Burkhard;
Klein, Rupert;
Cancissu Araujo, Leonardo

Publication type:

Article

Divagations about the periodic table: Boolean hypercube and quantum similarity connections.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 30, p. 2653, doi. 10.1002/jcc.26044

By:

Carbó‐Dorca, Ramon;
Chakraborty, Tanmoy

Publication type:

Article

Physical nature of silane⋯carbene dimers revealed by state‐of‐the‐art ab initio calculations.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 30, p. 2643, doi. 10.1002/jcc.26043

By:

Yourdkhani, Sirous;
Jabłoński, Mirosław

Publication type:

Article

Thermal Effect on Positive Patterned Self‐Assembled Monolayer Grown from a Droplet of Alkanethiol.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 30, p. 2636, doi. 10.1002/jcc.26042

By:

Sannyal, Arindam;
Jang, Joonkyung;
Shajahan, Md.;
Saha, Joyanta K.

Publication type:

Article

Efficient Implementation of Cluster Expansion Models in Surface Kinetic Monte Carlo Simulations with Lateral Interactions: Subtraction Schemes, Supersites, and the Supercluster Contraction.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 30, p. 2664, doi. 10.1002/jcc.26041

By:

Hess, Franziska

Publication type:

Article

Extent of structural change during the reaction and its relationship to isoselectivity in polypropylene polymerization with ansa‐zirconocene/borate catalyst: A computational study.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 30, p. 2622, doi. 10.1002/jcc.26040

By:

Orimoto, Yuuichi;
Shirane, Satoru;
Aoki, Yuriko

Publication type:

Article

Understanding the Role of Surface Oxygen in Hg Removal on Un‐Doped and Mn/Fe‐Doped CeO<sub>2</sub>(111).

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 30, p. 2611, doi. 10.1002/jcc.26038

By:

Liu, Ping;
Ling, Lixia;
Lin, Hao;
Wang, Baojun

Publication type:

Article

Vorticity: Simplifying the analysis of the current density.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 30, p. 2602, doi. 10.1002/jcc.26018

By:

Barquera‐Lozada, José E.

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2019, v. 40, n. 30, p. 2597, doi. 10.1002/jcc.25512
Publication type:: Article

Cover Image, Volume 40, Issue 30.

Published in:: Journal of Computational Chemistry, 2019, v. 40, n. 30, p. C1, doi. 10.1002/jcc.25464
Publication type:: Article