atomic charge การใช้

• In this connection, it is an asset of VDD atomic charges " Q"
• We need bombs that have a small atomic charge to be used inside caves.
• Unexpected atomic charges are very difficult to explain and invalidate the entire force field if accepted.
• To overcome this weakness, several groups have suggested iterative schemes that depend on the atomic charge.
• The dying Phillip gives Conrad an atomic charge.
• Not surprisingly, approaches based on quantum mechanics have therefore questioned the concept of partial atomic charge as somewhat arbitrary.
• The extended Born Haber cycle can be used to estimate the polarity and the atomic charges of polar compounds.
• Partial atomic charges are used in molecular mechanics force fields to compute the electrostatic interaction energy using Coulomb's law.
• atomic charges for quantitative structure-activity relationship ( QSAR ) analyses, and intermolecular potentials for molecular mechanics and molecular dynamics calculations.
• In some systems, the interatomic spacing and the atomic charge of the material allow only electrons of certain wavelengths to exist.
• These problems can be addressed by modern methods for computing net atomic charges, such as electrostatic potential analysis and natural population analysis.
• Since atomic charges often reflect a minor difference in total electron density, deviations up to multiples compared to the real system may occur.
• As he arrives at a certain spot, he hears Phillip's voice, telling him that the atomic charge should be placed on a loose platform.
• The resulting uncertainty in atomic charges is ?.1e to ?.2e for highly charged compounds, and < 10 % for compounds with atomic charges below ?.0e.
• The resulting uncertainty in atomic charges is ?.1e to ?.2e for highly charged compounds, and < 10 % for compounds with atomic charges below ?.0e.
• Besides, different partitioning schemes such as by Mulliken or by Bader can lead to additional overestimates in atomic charges by over 30 % compared to Hirshfeld charges.
• They used a simple mathematical model based on sigma and pi atomic charges, relative orientations, and van der Waals interactions to qualitatively determine that electrostatics are dominant in substituent effects.
• Overall, ab-initio studies today suggest atomic charges with uncertainties up to multiples while available laboratory measurements since the 1950s quantify atomic charges consistent with known physical chemical properties within a range of ?-10 %.
• Overall, ab-initio studies today suggest atomic charges with uncertainties up to multiples while available laboratory measurements since the 1950s quantify atomic charges consistent with known physical chemical properties within a range of ?-10 %.
• Alexei Yablokov appeared and reasserted his position that some number of small atomic charges had been built, even going so far as to speak of their weight (  thirty kilos, forty kilos ).