Saturday, August 1, 2009

the latest findings about the chemical in 2009

Article: Reports on chemical physics findings from University of Florida, Quantum Theory Project provide new insights.

According to a study from the United States, "A method for the routine first-principles determination of energies, structures, and phonons of molecular crystals by high-accuracy electron-correlation theories has been proposed. It approximates the energy per unit cell of a crystal by a sum of monomer and dimer energies in an embedding field of self-consistent (and, therefore, polarizable) atomic charges and dipole moments."

"First and second energy derivatives with respect to atom positions and lattice constants (useful for characterizing structures and phonons) have also been computed efficiently with a long-range electrostatic correction. The method has been applied to ...

Article: Reports on chemical physics findings from University of Florida, Quantum Theory Project provide new insights.

According to a study from the United States, "A method for the routine first-principles determination of energies, structures, and phonons of molecular crystals by high-accuracy electron-correlation theories has been proposed. It approximates the energy per unit cell of a crystal by a sum of monomer and dimer energies in an embedding field of self-consistent (and, therefore, polarizable) atomic charges and dipole moments."

"First and second energy derivatives with respect to atom positions and lattice constants (useful for characterizing structures and phonons) have also been computed efficiently with a long-range electrostatic correction. The method has been applied to ...

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