Sentence examples for based on quantum calculations from inspiring English sources

The potential energy profiles describing dissociation of the C-Br bond in the neutral molecule and in the anion, which in the previous work were based on quantum calculations performed in vacuo, are replaced with new ones, derived from similar calculations, but taking into account solvent (dimethyl sulfoxide) effects.

In this work, the ideal gas properties of chlorinated and fluorinated hydrocarbons have been predicted by using different methods based on quantum calculations.

The potential surfaces used in the simulations are two-dimensional and depend on the solvent generalized coordinate x and the C X bond elongation y, the latter part based on quantum calculations.

The Harvard Clean Energy project [44] is another recent deposition based on quantum chemical calculations, with a claimed 2.3 million molecules associated with an even more impressive 150,000,000 DFT calculations.

Based on quantum chemical calculations, a polyimide containing isophorone derivatives as chromophores were designed and synthesized.

The inhibiting effect of water is also explained based on quantum chemical calculations.

Reverie Labs's tech creates proprietary featurizations based on quantum chemical calculations, then uses them to analyze the molecules' properties and how they may act in the body.

One tool that modern chemistry now has at its disposal (which Watson and Crick did not have) are accurate molecular models based on quantum mechanical calculations.

(iii) Based on quantum transport calculations, we have designed a molecular conformational switch, which can turn on and off a molecular junction by applying a perpendicular electric field.

Based on quantum chemical calculations, we evaluated the interaction energies between several halobenzenes and the oxygen of N-methylacetamide, representing the carbonyl-function of the protein backbone [1, 2].

This talk presents a new scoring function for the halogen bonding interaction between halogenated molecules and the side chain sulfur of methionine based on quantum chemical calculations using the MP2/TZVPP level of theory.