- Publication
- Mar 29, 2023
Toward a combined molecular dynamics and quantum mechanical approach to understanding solvent effects on chemical processes in the pharmaceutical industry: The case of a Lewis acid-mediated SNAr reaction
Tanoury, et al. Org. Process Res. Dev., 2023, 27(4), 742–754- Publication
- Apr 4, 2023
Hop bitterness in beer evaluated by computational analysis
Paredes-Ramos, et al. Journal of the Institute of Brewing, 2023, 129(2)- Publication
- Sep 1, 2023
Molecular mechanisms of caramel-like odorant-olfactory receptor interactions based on a computational chemistry approach
Zeng, et al. Food Research International, 2023, 171, 113063- Publication
- Dec 22, 2022
Brewers’ spent hop revalorization for the production of high added-value cosmetics ingredients with elastase inhibition capacity
Paredes-Ramos, et al. Scientific Reports, 2022, 12, 22074- Publication
- Jan 22, 2024
Molecular-scale exploration of mechanical properties and interactions of poly(lactic acid) with cellulose and chitin
Mileo, et al. ACS Omega, 2023, 8(45), 42417–42428- Publication
- Jan 22, 2024
Physics-based molecular modeling of biosurfactants
Coscia, et al. Current Opinion in Colloid & Interface Science , 2023, 68, 101760- Publication
- Apr 4, 2023
Exploring the effects of wetting and free fatty acid deposition on an atomistic hair fiber surface model incorporating keratin-associated protein 5-1
Sanders, et al. Langmuir, 2023, 39(15), 5263–5274- Publication
- Mar 16, 2023
Redesigning an (R)-Selective Transaminase for the Efficient Synthesis of Pharmaceutical N-Heterocyclic Amines
Fulong Li, et al. ACS Catalysis, 2023, 13(1), 422-432- Publication
- Mar 9, 2023
The influence of axial fluorination of SubPc on the photoresponse performances of small-molecule organic photodiodes
Feifei Fang, et al. Journal of Materials Chemistry C, 2022, 40- Publication
- Mar 9, 2023
Free charge photogeneration in a single component high photovoltaic efficiency organic semiconductor
Michael B. Price, et al. Nature Communications, 2022, 13(2827)- Publication
- Mar 9, 2023
QC and MD Modelling for Predicting the Electrochemical Stability Window of Electrolytes: New Estimating Algorithm
Yuri A. Dobrovolsky, et al. Batteries, 2022, 8(292)- Publication
- Mar 9, 2023
Algorithm for Theoretical Assessment of the Electrochemical Stability of Electrolytes in Lithium-Ion Batteries by the Example of LiBF4 in the EC/DMC Mixture
S. S. Borisevich, et al. Russian Journal of Electrochemistry, 2022, 58, 1008-1019Latest insights from Extrapolations blog
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