Sentence examples for based on quantum chemical from inspiring English sources

Based on quantum chemical calculations, a polyimide containing isophorone derivatives as chromophores were designed and synthesized.

Reverie Labs's tech creates proprietary featurizations based on quantum chemical calculations, then uses them to analyze the molecules' properties and how they may act in the body.

The inhibiting effect of water is also explained based on quantum chemical calculations.

A model based on quantum chemical descriptors accounts for the same variance than that obtained with bond moments.

In this contribution, a novel method for TMS solvent selection based on quantum chemical predictions of catalyst solubility and phase equilibrium is presented.

Based on quantum chemical calculations, we evaluated the interaction energies between several halobenzenes and the oxygen of N-methylacetamide, representing the carbonyl-function of the protein backbone [1, 2].

Additionally, the FMOs and the MEP of meropenem were determined based on quantum-chemical calculations.

Geometries and energy gaps of poly(para-phenylenevinylene) oligomers (OPVN) and their alkoxy derivatives were investigated, based on quantum-chemical calculations.

In order to realize more effective and efficient combinatorial, computational-chemistry screening, a high-speed, chemical-reaction-dynamics simulator based on quantum-chemical, molecular-dynamics method is essential.

Based on quantum-chemical studies and the data obtained by gas chromatography mass spectrometry (GC MS), it can be concluded that the site of oxidation of DIM is the non-aromatic double bond, and that the DIM electrooxidation reaction forms the 4-chlorophenyl - 3,4-dimethoxyphenyll)methanone as a major product.

In this study, the chemical kinetics of HTO + H2 → H2O + HT is investigated based on quantum chemistry.