Sentence examples for molecule are calculated from inspiring English sources
Finally, the corresponding frequencies of the re-optimized molecule are calculated by the FreqDisp WF atomic workflow.
The hydrodynamic length of a single citric acid molecule is calculated to be nearly 0.7 nm.
The total energy of an isolated OXCA molecule was calculated in a 20×20×20A simulation box.
Finally, the reaction occurrence ratio of each site in the query molecule is calculated and normalized.
The free energy of the molecule is calculated including zero-point vibrational energy.
The distribution of Mulliken charges of present molecule were calculated and were interrelated with the architecture of the molecular bonds.
The ultraviolet spectrum (UV-Vis) of the rutin molecule was calculated with TDDFT using the M05-2X/6-31+G d,p) model chemistry.
365 physicochemical properties for each small molecule were calculated using canvasMolDescriptors [30] module from the Schrödinger suite.
As an illustrative numerical example the electron/hole transition in a cation radical of a polycyclic analogue of norbornadienone (PC-NBDO) molecule is calculated.
The score for each molecule is calculated in a leave-one-out fashion, i.e. its own contribution is excluded from the list of known fingerprints and activities.
The precursor m/z of each lipid molecule was calculated as the proton adduct/loss, formate adduct, and acetate adduct by Microsoft Excel.
