Sentence examples for high level of theory from inspiring English sources

However, a reliable prediction requires a detailed examination of the conformational behavior of the molecule under study and a sufficiently high level of theory (e.g. CAM-B3LYP/6-311+ d,p)). CAM-B3LYP/6-311+ d

The thermodynamic properties of CH3OO and CH3OOH, as well as the rate constants for the abstraction reactions CH3OOH + CH3 = CH3OO + CH4 and CH3OH + CH3 = CH3O + CH4, were calculated at a high level of theory.

Computations at high level of theory and in the gas as well as in solution are performed.

Performing these types of competition calculations at a high level of theory is however computationally demanding and could, therefore, only recently be investigated.

Currently, reliable computational methods are being pursued to meet this challenge, but the accuracy of calculations based on low levels of theory is not satisfactory and calculations based on high levels of theory are often too costly.

23 Similarly, in short intermolecular CH⋅⋅⋅F H-bonds identified in crystalline organic fluorine structures EHB reached 12kJ mol−1 and the complexation energies of small organofluorine molecules were calculated at high levels of theory to be lower than 10kJ mol−10kJ

Due to these limitations, there have been efforts to develop QM/MM free energy methods [19,28,30,31,51,82 85] which aim to avoid direct sampling at high levels of theory while still giving an accurate estimate of the free energy changes during the reaction.

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.