© 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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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).
- Influence of the Metal Work Function on the Photocatalytic Properties of TiO2 Layers on Metals
Janna Freitag and Prof. Dr. Detlef W. Bahnemann
Article first published online: 26 JUN 2015 | DOI: 10.1002/cphc.201500281
Green coat: The Schottky contacts at the interface between a semiconductor and a metal might form the basis for the detoxification of environmental pollutants. The photodegradation reaction of acetaldehyde and dichloroacetic acid is used to investigate the relationship between the metal work function and photocatalysis by TiO2 layers dip-coated onto metal surfaces. A proposed degradation pathway of dichloroacetate at the solid–liquid interface is discussed.
- Antagonistic Functionalized Nucleation and Oxidative Degradation in Combustive Formation of Pyrene-Based Clusters Mediated by Triplet O and O2: Theoretical Study
Dr. Andrea Maranzana and Prof. Glauco Tonachini
Article first published online: 26 JUN 2015 | DOI: 10.1002/cphc.201500332
Oxygen and soot growth: Although 3O and 3O2 can cause polycyclic aromatic hydrocarbon (PAH) oxidation, they can also promote the onset of C-nanoparticle formation. However, given that growth is in antagonism with CO extrusion and mass loss, the outcome of the competition is a function of temperature.
- The Bright Future of Unconventional σ/π-Hole Interactions
Antonio Bauzá, Dr. Tiddo J. Mooibroek and Prof. Antonio Frontera
Article first published online: 26 JUN 2015 | DOI: 10.1002/cphc.201500314
Strange attractions: Unconventional σ- and π-hole interactions are approached from three perspectives, namely their physical nature, their experimental exploitation and their prescence in databases of solid-state structures (CSD/PDB). These data highlight that unusual σ- and π-holes are very similar to more conventional ones (e.g. hydrogen bonding) and are capable of influencing the structure and function of molecular systems.