Despite the widespread use and numerous successful applications of density functional theory, descriptions of hydrocarbon reaction energies remain problematic. Illustrative examples include large underestimation of energies associated with alkane bond sepa ...
DNA photolyase is a highly efficient light-driven enzyme that repairs the UV-induced cyclobutane pyrimidine dimer in damaged DNA. Herein, we investigate the repair reaction of the thymine dimer by means of hybrid quantum mechanical/molecular mechanical QM/ ...
Activated cyclopropanes, such as vinyl and carbonyl cyclopropanes, are useful building blocks in organic chemistry due to their exceptional reactivity. This review focuses on the use of cyclopropyl carbonyls and imines in cyclization and cycloaddition reac ...
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 ...
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 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 ...
