ChemPhysChem

Cover image for Vol. 19 Issue 4

Editor: Greta Heydenrych; Editorial Board Chairs: Christian Amatore, Michael Grätzel, Michel Orrit

Impact Factor: 3.075

ISI Journal Citation Reports © Ranking: 2016: 8/36 (Physics Atomic Molecular & Chemical); 55/146 (Chemistry Physical)

Online ISSN: 1439-7641

Associated Title(s): Advanced Materials, ChemBioChem, ChemCatChem, ChemElectroChem, ChemPhotoChem, ChemSusChem, Small

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Recently Published Articles

  1. On the Action of General Anesthetics on Cellular Function: Barbiturate Alters the Exocytosis of Catecholamines in a Model Cell System

    Dr. Daixin Ye and Prof. Andrew Ewing

    Version of Record online: 23 FEB 2018 | DOI: 10.1002/cphc.201701255

    Thumbnail image of graphical abstract

    The pretreatment of PC12 cells with barbiturate induces fewer molecules released during exocytosis and changes the event dynamics, perhaps by inducing a less stable fusion pore that is prone to close faster during partial exocytosis.

  2. Accurate Ionization Energies for Mononuclear Copper Complexes Remain a Challenge for Density Functional Theory

    Büsra Dereli, Manuel A. Ortuño and Prof. Christopher J. Cramer

    Version of Record online: 23 FEB 2018 | DOI: 10.1002/cphc.201701334

    Thumbnail image of graphical abstract

    Put to the test: Density functional models are tested against benchmark-extrapolated DLPNO-CCSD(T) values for the ionization energies of copper compounds.

  3. Fine Structure in Electronic Spectra of Cyanine Dyes: Are Sub-Bands Largely Determined by a Dominant Vibration or a Collection of Singly Excited Vibrations?

    Dr. Heinz Mustroph and Dr. Andrew Towns

    Version of Record online: 23 FEB 2018 | DOI: 10.1002/cphc.201701300

    Thumbnail image of graphical abstract

    Which vibration? Sub-bands in electronic spectra of cyanine dyes are readily explained as vibronic transitions by means of the Franck–Condon principle and essentially just one symmetric carbon–carbon bond stretching vibration of the cyanine polymethine chain. Contrary numerous computational studies reported over the past decade attribute the origin of sub-bands and their relative intensities to a collection of vibrations that couple the electronic transition. This work critically examines attempts to model the fine structure apparent in electronic spectra of cyanine dyes.

  4. Unsupervised Screening of Vibrational Spectra by Principal Component Analysis for Identifying Molecular Clusters

    Johannes Kiefer and Kristina Eisen

    Version of Record online: 23 FEB 2018 | DOI: 10.1002/cphc.201701353

    Thumbnail image of graphical abstract

    Blind trust? Principal component analysis (PCA) is proposed as an unsupervised tool for initial screening of vibrational spectroscopy data sets. The purely mathematical method offers a powerful and rapid approach to identify molecular clusters in solvent mixtures. PCA aids the interpretation of the data but it does not replace the scientist in drawing scientifically meaningful conclusions.

  5. Improved Photoactivity of Pyroxene Silicates by Cation Substitutions

    Dr. Merid Legesse, Dr. Heesoo Park, Dr. Fedwa El Mellouhi, Dr. Sergey N. Rashkeev, Dr. Sabre Kais and Dr. Fahhad H. Alharbi

    Version of Record online: 23 FEB 2018 | DOI: 10.1002/cphc.201701155

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    Looking for better ions: The replacement of Al3+ in NaAlSi2O6 by another trivalent cation Tl3+ results in the largest band-gap reduction and emergence of intermediate bands. Further substitution of Na in NaTlSi2O6 by CH3SH2 cation can reduce the band gap of the pyroxene to as low as 1.31 eV.

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