Sentence examples for the quantum method from inspiring English sources

Few parameters of the quantum chemistry based model are then adjusted, within the accuracy of the quantum method, in order to achieve near quantitative agreement of the experimental and theoretical pump probe spectra.

On the other hand, the quantum methods are much more computationally intensive than molecular mechanics.

We're looking at the quantum methods and where they happen". Rose also mentioned to me that they've completed some significant research into the workings of their computer, and hope to have their findings published by the end of the year.

Instead, the force fields rely on interactions between partial charges to describe H-bonding even though H-bonding involves electron transfer.[22] Molecular orbital (MO) or density functional theory (DFT) quantum mechanical calculations are generally more reliable than molecular mechanics results because the quantum methods solve for the electron density of a given molecular configuration.

A complex of trans-piceatannol with adenosine has been found to be the most energetically stable in water medium from among the systems considered within the applied quantum method.

We use the large cell approach, in connection with the semiempirical quantum method Extended Hückel (BICON-CEDiT code) and the density functional theory (DFT) within the full-potential linearized augmented-plane-wave method (FPLAPW) as implemented in the computational code WIEN2k.

Once defined, the endpoint associated with ligand-DNA interaction was used to select variables that retained the main Hansch physicochemical parameters of hydrophobicity, polarizability and stericity, computed by the custom PM3 semiempirical quantum method.

The first class of methods are the quantum chemistry methods, the simplest of which, the Hartree-Fock method, is too crude an approximation for most problems of interest.

The fast semi-empirical combined quantum method, AM1/DFT, as well as full DFT geometry optimization approaches of B3LYP functional DFT/DFT with different basis sets of 6-31G (d), 6-311 + G (d,p) and 6-311 + G (2d,2p) confirmed the stepwise H atom abstraction trend on the main three hydroxyl sites as 4′-O → 4′-O3-O → 4′-O3-O-7O both in the gas and water phase.

It should be noted that in these studies only the ligand charges were calculated with the quantum mechanical method, while the protein charges were calculated with the Gasteiger-Hückel method.

The results showed that both sensitivity and specificity of the quantum dots based method reached up to 100%95%5% confidence interval [CI], 91 100%), while those of the colloidal gold-based method were 82%9595% CI, 68 91%) and 100%9595% CI, 91 100%), respectively.