Chemists have for a long time considered molecules simply in terms of their constitution. The
importance of molecular shape was recognized perhaps for the first time by the semio …

At the brink of the 21st century, chemistry is increasingly concerned with the function that
molecules fulfil as drugs, receptors, or—as ensemble of molecules—as materials. The …

An evaluation of the CHARMm force field for small molecules is described. Using different
force field conditions and computational techniques, a wide variety of compounds are …

Molecular 'assembly lines', in which organic molecules undergo iterative processes such as
chain elongation and functional group manipulation, are found in many natural systems …

A set of strategies for exhaustively finding low-energy conformers of cyclic, acyclic or
alicyclic molecules is presented. Starting from any conformation, local perturbation is …

Electronegative substituents arrayed in 1, 3-relationships along saturated carbon
frameworks can exert strong influence over molecular conformation due to dipole …

Conformational energies of n-butane, n-pentane, and n-hexane have been calculated at the
CCSD (T) level and at or near the basis set limit. Post-CCSD (T) contributions were …

Key combustion properties, such as ignition delay time, show strong sensitivity to the
thermochemistry of the main species in the standard radical oxidation pathway at low …

A systematic comparison between the vibrational spectra in the CD and CH stretching
regions of four deuterated and perprotonated surfactants adsorbed at the liquid/vapor …

The rotational barriers for n-butane, 1-butene, and 1, 3-butadiene were calculated at the G2
and CBS-Q theoretical levels. The thermodynamic functions were obtained with explicit …