Copyright © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
December 18, 2014
Helmut Schwarz and Edward Valeev win 2015 WATOC Awards
The World Association of Theoretical and Computational Chemists (WATOC) has awarded the 2015 Schrödinger Medal to Helmut Schwarz of the Technical University of Berlin (TU Berlin, Germany) and the 2015 Dirac Medal to Edward Valeev of Virginia Tech (USA). The awards will be presented to the two scientists at the next triennial WATOC congress, which will take place in Munich, Germany, in August 2017.
Photos: Left: Prof. Dr. Drs. h.c. Helmut Schwarz (© TU Berlin/PR/Ulrich Dahl). Right: Prof. Dr. Edward Valeev (© Virginia Tech).
Recently Published Articles
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Article first published online: 27 MAR 2015 | DOI: 10.1002/cphc.201500118
A healthy turnover: Suzuki coupling reactions are performed using PdO loaded on dealuminated Y (USY) zeolite. The reaction between bromobenzene and phenylboronic acid is complete within 15 min at room temperature in air, with a turnover number of 1300, and can be repeated at least five times. The valence and structure of the Pd depend significantly on the treatment over repeated reactions, as shown using X-ray absorption fine structure analysis.
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Dr. Manh-Thuong Nguyen, Dr. Pham Nam Phong and Dr. Nguyen Duc Tuyen
Article first published online: 27 MAR 2015 | DOI: 10.1002/cphc.201402902
Density functional calculations are performed to study the energetic, structural, and electronic properties of graphene and silicene functionalized with hydrogen.
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Dipal B. Patel, Khushbu R. Chauhan and Dr. Indrajit Mukhopadhyay
Article first published online: 27 MAR 2015 | DOI: 10.1002/cphc.201402837
Like it or lump it: Redox reactions of ionic-liquid-based photoelectrochemical (PEC) cells are explained by analyzing the nature of the photoresponse and impedance spectra. The sluggish nature of the photoresponse and the high stability (>3 V) of the PEC cell (see picture) is explained by assuming partial charge transfer between two redox-couple species.
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Dr. José A. Jiménez
Article first published online: 27 MAR 2015 | DOI: 10.1002/cphc.201500117
A quantum cut above: Photoluminescence quenching of Gd3+ ions in the presence of Cu2+ impurities in glass is demonstrated. The phenomenon of quantum cutting is proposed to be involved in the energy transfer between Gd3+ and Cu2+ ions. The findings suggest the potential of gadolinium(III) for optical sensing of copper(II), which could be explored for analytical applications.
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Martin Zachmann, Dr. Gerald Mathias and Prof. Dr. Iris Antes
Article first published online: 27 MAR 2015 | DOI: 10.1002/cphc.201402861
Molecular dynamics and modeling: Parameterization of the recently developed Hamiltonian dielectric continuum solvation model (HADES) is refined to give the solvation free energies of amino-acid analogs within chemical accuracy. The figure shows the potential of mean force between two side-chain analogs immersed in a dielectric continuum.