Researchers from PNNL have, for the first time, isolated and characterized two agostic isomers (‘agostomers’). Isomers of a cationic Mo piano stool complex, important intermediates in catalytic hydrogenation, have been separated by crystallization and can...
Bonding interactions in non-classical hydride/dihydrogen molybdocenes and their interconversion to trihydrides have been analyzed with ETS-NOCV in a recent inside-cover featured article. Ansa-bridges with a small bite angle make the Mo center more sterically available, favoring the...
Chemistry & Engineering News (January 17, 2005 issue, page 34) reports about the recent Science paper Science, vol. 307, p.235 (2005) by a team of the ETH Zurich, led by Prof. Grützmacher. The team has...
In a recent paper, J. Phys. Chem. A, 112 (28), p. 6384, 2008, Güell, Luis, Sola, and Swart, compare ADF’s Slater Type Orbital (STO) basis sets to Gaussian Type Orbitals (GTO) basis sets in a...
Recently Prof. Gernot Frenking’s group in Marburg, Germany was involved in a joint experimental – theoretical paper that reported the synthesis and characterization of a unique molybdenum – zinc complex in which the zinc atoms...
In a recent edition of Angewandte Chemie, Eva Zurek, now at the University at Buffalo, along with Peter P. Edwards at the University of Oxford and Roald Hoffmann at Cornell University published a detailed computational...
ADF calculations support a new mass spectrometric method to select the best catalysts from a combinatorial library in a combined experimental-theoretical study. The turnover frequency determining step for the Pd-catalyzed allylic alkylation is the nucleophilic...
In the November 2010 issue of ACS Nano, Jos Seldenthuis and coworkers at the Delft University of Technology published a design for an all-electric single-molecule motor which has drawn worldwide interest. The rotating moiety of...
In Early 2011, researchers Rajeev Ahuja, Andreas Blomqvist and Peter Larsson at Uppsala University along with Pekka Pyykkö and Patryk Zaleski-Ejgierd at the University of Helsinki published the results of an extensive computational study on...
Very recent atomic force microscopy (AFM) measurements using carbon monoxide terminated tips have shown spectacular atomic resolution imaging on organic molecules. The image formation mechanism and the role of molecular relaxation in force spectroscopy experiments...