Sentence examples for quantum methods from inspiring English sources

Similarly, long MD simulations of molecules are not practical with quantum methods.

Differently from quantum methods, the new machine learning models can provide ultra-fast estimations of BDEs.

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

Approximations of pure ab-initio quantum methods can be used to reduce the computational cost of the simulations.

Hence we conclude that I/O bandwidth can not be significantly reduced by such quantum methods for sensing.

For a comparison with faster quantum methods, bond dissociation energies were also calculated for the test set with the PM6 semi-empirical method [22].

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.

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.

A large diverse data set of small molecules and a suitable quantum method are essential for our chemoinformatics data-driven approach, to generate a good quality training set with a large number of bond dissociation energies.

The principle of reactivity has been included in models using energies of the HOMO and LUMO orbitals calculated with a fast semi-empirical quantum method such as AM1 or PM3 [34, 65, 66].

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.