Journal of Computational Chemistry

Cover image for Vol. 38 Issue 23

Edited By: Charles L. Brooks III, Masahiro Ehara, Gernot Frenking, and Peter R. Schreiner

Impact Factor: 3.229

ISI Journal Citation Reports © Ranking: 2016: 53/166 (Chemistry Multidisciplinary)

Online ISSN: 1096-987X

Associated Title(s): International Journal of Quantum Chemistry, Wiley Interdisciplinary Reviews: Computational Molecular Science

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  1. Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition

    Andreas Lücke, Uwe Gerstmann, Thomas D. Kühne and Wolf G. Schmidt

    Version of Record online: 18 JUL 2017 | DOI: 10.1002/jcc.24878

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    An optimized implementation of a bonding indicator tool is used here to investigate the insulator-metal phase transition in indium nanowires on a Si(111) surface. The bonding point of view gives an intuitive access to the microscopic details and allows for a deeper understanding of the phase transition mechanism and driving forces.

  2. ETS-NOCV Decomposition of the Reaction Force: The HCN/CNH Isomerization Reaction Assisted by Water

    Silvia Díaz, Mateusz Z. Brela, Soledad Gutiérrez-Oliva, Alejandro Toro-Labbé and Artur Michalak

    Version of Record online: 18 JUL 2017 | DOI: 10.1002/jcc.24856

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    This work is focused on partitioning of the reaction force, F(ξ), based on the ETS-NOCV scheme. Proposed approach, together with the analysis of reaction electronic flux is applied in a description of the changes in the electronic structure along the IRC pathway for the HCN/CNH isomerization reaction assisted by water, considering two complementary ways of partitioning of the system into molecular fragments (“reactant perspective” and “product perspective”).

  3. DFT studies on the mechanism of Ag2CO3-catalyzed hydroazidation of unactivated terminal alkynes with TMS-N3: An insight into the silver(I) activation mode

    Haiyan Yuan, Pin Xiao, Yiying Zheng and Jingping Zhang

    Version of Record online: 18 JUL 2017 | DOI: 10.1002/jcc.24879

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    DFT calculations were conducted to disclose the mechanism, regioselectivity, and activation mode of silver (I) in Ag2CO3-catalyzed 2-azidoallyl alcohols of ethynyl carbinols and TMS–N3. It is found that water molecules and activation modes of Ag (I) have a significant influence on this transformation. Furthermore, the π-silver activation and silver σ-activation mode is dominate in the formation of HN3 and the vinyl azide, recpectively.

  4. Correlation functional in screened-exchange density functional theory procedures

    Bun Chan, Yukio Kawashima and Kimihiko Hirao

    Version of Record online: 18 JUL 2017 | DOI: 10.1002/jcc.24882

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    We have re-formulated the HSE procedure using a B97-type correlation functional to enable further development of screened-exchange (SX) DFT. The new “HSEB-type” procedures have the following re-determined B97c parameters: cOS,0 = cSS,0 = 1, cOS,1 = −1.5, cOS,2 = −0.644, cSS,1 = −0.5, and cSS,2 = 1.10. We have demonstrated that, even with just near-optimal parametrization, HSEB already performs comparably to or slightly better than HSE for thermochemistry, molecular structure, and semiconductor bandgap.

  5. Constructing a multidimensional free energy surface like a spider weaving a web

    Changjun Chen

    Version of Record online: 18 JUL 2017 | DOI: 10.1002/jcc.24881

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    This article shows that large biasing potentials cause large errors in the free energy calculation. It provides a hybrid method that performs the free energy calculation by the constraint force and performs the conformational sampling by the biasing force.

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