Sentence examples for bonding computing from inspiring English sources

Indeed, it has been compared to the chemically involved amino acids (i) detected by hydrogen bonding computing methods, (ii) described for two well-known interfaces of α−and β−geometries (α-helix coiled coil and β-spiral interfaces, respectively), (iii) as shown experimentally and finally, (iv) detected by two other programs identifying interfacial amino acids.

The composition-dependent elastic properties and electronic structure of off-stoichiometric TiNi with a B2 structure are investigated by using the first-principles exact muffin-tin orbitals method in combination with coherent potential approximation and first-principles plane-wave pseudopotential method (for computing bonding charge densities).

13321_2016_175_MOESM3_ESM.xlsx Additional file 3. A comparative table consisting of interatomic bond distances computed via ChemEngine and the commercial software package.

The last row in this Table gives the corresponding bond prices computed by the Crank-Nicolson scheme using 160 grid points.

Similarly, the correlation coefficients for bond angles computed from the DFT and RHF methods with the experimental values were found to be 0.9222 and 0.9142, respectively.

The correlation coefficients for bond lengths computed from the DFT and RHF methods with the experimental values were found to be 0.9958 and 0.9953, respectively.

The average binding energy per hydrogen bond was computed to be −12.76 kJ/mol for AM1 and −9.79 kJ/mol for PM3 method.

The time autocorrelation functions for the middle, end, and end-to-end bonds are computed for the alkane molecules from the Brownian dynamics simulations and the matrix expansion method, both using identical interaction potentials.

Typically the cut-off distance for the presence of a bond is computed as the sum of the covalent radii of the two atoms, but researchers generally prefer to conduct a computationally less intensive QM calculation and determine based on Wiberg bond order as implemented in the QMDFF code [33].

where "er" is the effective rotor count, "rb" is the rotatable bond count (computed using the OEChem "IsRotor" function) and "nara" is the count of non-aromatic ring atom count (OEChem OpenEye aromaticity model) excluding bridgehead atoms and SP2 hybridized atoms.

According to NBO analysis, the second-order perturbation stabilization energy ΔE(2) between the lone pair (LP) orbital of atom Y and σ antibonding orbital of X-H bond are computed and presented in the Table 3. ΔE(2) is calculated by second-order perturbation theory analysis of the Fock matrix [49] and associated with a charge transfer interaction between the relevant donor-acceptor orbitals.