Sentence examples for molecular geometry was from inspiring English sources

Initial molecular geometry was also optimized using OPLS_2005 force field.

No optimisation of the molecular geometry was performed.

An optimisation of molecular geometry was carried out and the intramolecular energy penalties of the experimental molecular geometries were determined.

The molecular geometry was optimized theoretically by Hartree-Fock (HF) and Density Functional Theory (DFT) methods with 6-311++G d 6-311++G det.

The molecular geometry was also optimized using density functional theory (DFT/B3LYP) method with the 6-311G d 6-311G d set in ground state and compared with the experimental data.

The molecular geometry was checked using Mogul (Bruno et al., 2004 ▶) to compare all bond lengths and valence angles against distributions from single-crystal data.

A protein's shape determines its function, so this molecular geometry is of extreme interest to scientists and drug companies.

The results of the optimized molecular geometry are presented and compared with the experimental X-ray diffraction data.

The optimization of the molecular geometry is taken into picture by decreasing the atomic forces of the atoms, which is smaller than 0.05 eV/Å.

The packing and the molecular geometry are confirmed by dispersion-corrected density functional theory (DFT-D) calculations.

The value of α for this molecular geometry is 10 as previously reported (Shankaran & Neelamegham, 2004), where the shear rate for our system is 438 s.