In a further step the normalization of the atomic set was used to identify pairs of corresponding atoms.
The John Adams opera "Dr. Atomic," set in the hours leading up to the first atomic-bomb test, Trinity, on July 16 , 1945 has a few performances remaining at the Met.
This atomic set of instructions prevents from unexpected data loss.
The method only enlarges the size of the reconstructed atomic set and does not need extra computation.
All quantum chemical calculations were performed at the level of density functional theory (DFT) with B3LYP functional using 6-311G (d,p) basis atomic set.
All quantum chemical calculations were carried out at level of density functional theory (DFT) with B3LYP functional using 6-311++ 6-311++ basis atomic set.
In the following, we refer to any measured atomic set of values of a hybridization, e. g., the Cy5 channel for half of the spots on an array with each gene spotted in duplicate, as "measurement".
The CIF dictionary cif_dft.dic, developed by the advisory board of the TCOD, provides data items for the description of basis sets, pseudopotentials, atomic settings and exchange-correlation functionals.
Seven of the amino acid side-chains were assigned less ordered conformations, refined with separate atomic coordinate sets and occupancy factors.
This method is particularly suitable for calculations of tunneling currents through vacuum, that some of the nonequilibrium Greens function (NEGF) approaches based on atomic basis sets might have difficulty to deal with.
The outputs of a structural alignment are superposition of the atomic coordinate sets and a minimal root mean square deviation (RMSD) between the structures.
