© 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
- Organic Semiconductor/Gold Interface Interactions: From Physisorption on Planar Surfaces to Chemical Reactions with Metal Nanoparticles
Giovanni Ligorio, Dr. Marco Vittorio Nardi, Christos Christodoulou and Prof. Dr. Norbert Koch
Article first published online: 2 JUL 2015 | DOI: 10.1002/cphc.201500337
Size matters: The interface between Au and small-molecule organic semiconductors is investigated by X-ray photoelectron spectroscopy. Whereas molecule-on-bulk metal systems show only physisorptive interaction, the metal nanoparticles (NPs)-on-molecule systems exhibit high chemical reactivity resulting in the formation of organometallic complexes (see picture).
- Implementation and Characterization of Flow Injection in Dissolution Dynamic Nuclear Polarization NMR Spectroscopy
Dr. Hsueh-Ying Chen and Assoc. Prof. Christian Hilty
Article first published online: 2 JUL 2015 | DOI: 10.1002/cphc.201500292
Freeze! A method using high-pressure liquid for fast sample delivery in ex situ dissolution dynamic nuclear polarization (D-DNP) NMR spectroscopy is demonstrated. After rapid sample injection, high field homogeneity is maintained and residual sample movement is minimized, as indicated by measured apparent diﬀusion constants. Thus, signal-to-noise in D-DNP NMR spectra can be improved, particularly if measured with the use of pulsed field gradients.
- Covalent Functionalization of HiPco Single-Walled Carbon Nanotubes: Differences in the Oxidizing Action of H2SO4 and HNO3 during a Soft Oxidation Process
Dr. Xavier Devaux, Dr. Brigitte Vigolo, Dr. Edward McRae, Dr. Fabrice Valsaque, Naoual Allali, Dr. Victor Mamane, Prof. Yves Fort, Prof. Alexander V. Soldatov, Dr. Manuel Dossot and Dr. Svetlana Yu. Tsareva
Article first published online: 1 JUL 2015 | DOI: 10.1002/cphc.201500248
Position matters: This work presents the results of a study on the location of grafted functions on the surface of HiPco nanotubes and on the changes in morphological characteristics of the samples during the oxidizing action of H2SO4 and HNO3 as well as during subsequent chlorination of the oxH2SO4-SWCNT sample.
- Simultaneous Aromatic–Beryllium Bonds and Aromatic–Anion Interactions: Naphthalene and Pyrene as Models of Fullerenes, Carbon Single-Walled Nanotubes, and Graphene
Dr. Marta Marín-Luna, Prof. Ibon Alkorta, Prof. José Elguero, Prof. Otilia Mó and Prof. Manuel Yáñez
Article first published online: 30 JUN 2015 | DOI: 10.1002/cphc.201500273
Cooperative triads: BeR2:ArH:Y− (R=H, F, Cl; ArH=naphthalene, pyrene; Y=Cl, Br) ternary complexes in which BeR2 and Y− are located on opposite sides of an extended aromatic system are explored theoretically. Cooperative effects are observed between the two noncovalent interactions in the triads. The picture shows the optimized structure of BeCl2:pyrene:Cl−.
- Comparative Study of Halogen- and Hydrogen-Bond Interactions between Benzene Derivatives and Dimethyl Sulfoxide
Yan-Zhen Zheng, Geng Deng, Yu Zhou, Hai-Yuan Sun and Prof. Zhi-Wu Yu
Article first published online: 26 JUN 2015 | DOI: 10.1002/cphc.201500324
Different degrees of bonding: The distance and angle dependences of the interaction energies of the complexes benzene derivatives and dimethyl sulfoxide (DMSO) are investigated (see figure).