Computer quantum chemical modeling

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Solvent effects in quantum chemical-based methods : I. defined-sector explicit solvent in the continuum model approach for computational prediction of PKa and II. algorithmic strategies towards inclusion of first solvation shell effects

2013
Chemical, biochemical and catalytic processes occur in environments where the specifics of structure, molecular reactivity and chemical properties are often very different than in an isolated gas phase environment. It is therefore important to have good predictive models that include the solution environment.
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InP colloidal quantum dots for visible and near-infrared photonics

Nature Reviews Materials, 2023
Guilherme Almeida, Reinout Ubbink, Maarten Stam +2 more
exaly

Exploring surface chemistry and catalysis: computational modeling for hydrocarbon radicals on metal surfaces with quantum chemical calculations and machine learning

The recent shale gas boom in North America has facilitated a significant increase in natural gas production, predominantly comprising light alkanes. Accordingly, the economic feasibility of light alkanes has led much attention towards exploring various chemical reactions for their valorization, including the dehydrogenation of light alkane to produce ...
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Catalysis as an effective tool of green chemistry: Novel electrodynamic and quantum chemical computational approaches to catalytic processes modelling

2022
Alexander V. Glushkov +3 more
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Studies on New Imidazo[2,1-b][1,3,4]thiadiazole Derivatives: Molecular Structure, Quantum Chemical Computational, and In silico Study of Inhibitory Activity Against Pim-1 Protein by using Molecular Modelling Methods and ADMET Profiling