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Energies computed by B3LYP and other popular DFT functionals are flawed by systematic errors, which can become considerable for larger mols. These errors, predominately due to inadequacies in assessing longer-range nonbonded attractive effects (dispersion) ...
A series of novel peptide N-caps was designed with an emphasis on ease of synthesis and an abundance of hydrogen bond acceptors. Different scaffolds based on sugars, cyclic hydrocarbons, and amino acids are developed with a variety of hydrogen bond accepto ...
To gain insight into the biol. properties of tetramic acid lactam cylindramide 1, the analogs 4a-d bearing a cyclopentane ring instead of the pentalene unit were prepd. by tandem conjugate addn./enolate trapping of cyclopentenone 10; a Sonogashira or Still ...
A new tandem reaction leads to bicyclic cyclohexene derivatives with complete control of the relative configuration of the four chiral centers formed. The high diastereoselectivity is the consequence of an endo-selective Diels-Alder reaction followed by an ...
Quantum state-resolved sticking coefficients on Pt(111) and Ni(111) surfaces have been measured for CH4 excited to the first overtone of the antisymmetric C-H stretch (2ν3) at well defined kinetic energies in the range of 10-90 kJ/mol. The ground state rea ...
A novel application of vibrational sum frequency generation (VSFG) is developed to study the molecular properties of the surface of submicron particles in suspension. The Rayleigh-Gans-Debye scattering theory is extended to extract the local molecular resp ...
The marcfortine alkaloids are complex indolic secondary metabolites isolated from various Penicillium sp. and are potent anthelmintic agents. Herein, we report the first total synthesis of marcfortine B (I). The key features of our synthesis are the use of ...
The present invention relates to new crystalline molecular sieve SSZ-75 prepared using a tetramethylene-1,4-bis-(N-methylpyrrolidinium)dication as a structure-directing agent, and its use in catalysts for hydrocarbon conversion reactions. ...
The performance of microfabricated piezoresistive cantilever array sensors has been evaluated using various vapors of volatile organic compounds including alkanes with different chain length from 5 (n-pentane) to 14 (n-tetradecane). We demonstrate that pie ...
The attempt to prep. hitherto unknown homopolyat. cations of sulfur by the reaction of elemental sulfur with blue S8(AsF6)2 in liq. SO2/SO2ClF, led to red (in transmitted light) crystals identified crystallog. as S8(AsF6)2. The X-ray structure of this salt ...
