Sentence examples for calculate the structure of from inspiring English sources

We apply the DFT approach to calculate the structure of the C20 and Fe@C20 fullerenes.

In order to calculate the structure of a substance, obviously, one has to calculate the energy first.

Molecular dynamic simulations utilizing the Embedded Atom Method were used to calculate the structure of the particles.

A general model to calculate the structure of a smectic to nematic-like order in polymer systems is proposed.

The semiempirical method of molecular orbitals modified for one-dimensional periodic structures [21] with PM3 parameterization [22] of the Hamiltonian has been used to calculate the structure of the (8,8) nanotube.

CYANA 2.1 was used to calculate the structure of Wss1-VIM peptide (Guntert et al., 1997), using NOE restraints measured from the 1H-1H NOEspectrumrum.

The concept of quantization led during the 1920s to the development of quantum mechanics, which appeared to provide physicists with the correct method of calculating the structure of the atom.

This paper presents the FEM for SAW devices based on a micro force sensor; the method calculates the structure of the interdigital transducer (IDT) based on LiNbO3.

With trNOE constraints supplied to ARIA, we calculated the structure of the bound peptide.

Since the sequence homology between the two proteins is ~ 49% (outside the twilight zone) calculating the structure of GIG47 by homology modeling is a reasonable strategy.

Since the line of attack in the first step is different for the two mechanisms, we reasoned that they could be distinguished by calculating the structure of the transition state.