Sentence examples for higher level of theory from inspiring English sources
Energies were further evaluated at higher level of theory to test tendencies.
The models of the inhibitors were optimised with the Density Functional Theory formalism (DFT) using hybrid B3LYP/6-31G B3LYP/6-31Ga higher level of theory.
With a rare combination of technical sophistication and clarity of expression, Sober engages both the higher level of theory and the direct implications for such controversial issues as creationism, teleology, nature versus nurture, and sociobiology.
At a higher level of theory where MD simulations would be prohibitively expensive we propose a simple scheme based on the averaging over the adsorption energies in the acid and in the purely siliceous zeolite to account for temperature effects.
The correlation between quantum parameters and experimental inhibition efficiency has been validated by single point calculations for the semi-empirical AM1 structures using B3LYP/6-31G** B3LYP/6-31G**evel of theory.
11, 16– 20 The π π stacking interactions are properly described only if a higher level of theory, such as the coupled-cluster method with singles, doubles, and noniterative triples [CCSD(T)] is adopted.
Optimizations of N-acetylalanine structures has been conducted at successive higher levels of theory HF/3-21G, DFT(B3LYP /6-31++G** B3LYP /6-31++G***.
The two energetically lowest of these stationary points, a singlet of planar D2h and a triplet of cubic Td symmetry, are furthermore sifted by considering other choices of exchange (B, B3) and correlation (LYP, PW91) functionals as well as higher levels of theory (G2/MP2, G2, and CCSD(T), D2h only).
The use of ab initio methods for comparatively complex molecules also necessitates an assessment of the relative benefits of higher levels of theory as it is typically desirable to balance the accuracy of the treatment of individual reactions with the need to consider more complete reaction sequences.
Zn-containing structures were also optimized with larger basis sets and higher levels of theory [31].
Initial approximations based on approximate methods are refined using much higher levels of theory.
