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- AlphaFold (1)
- Benzonitriles (1)
- CIELab color space (1)
- Carbon–carbon (C–C) bond activation (1)
- Catalysis (1)
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- Chemometrics (1)
- C–CN bond activation (1)
- Density Functional Theory (1)
- Drug synthesis (1)
- Energetics (1)
- Ethanol content (1)
- Fruit juices (1)
- Halal beverages (1)
- Homogeneous transition-metal catalysts (1)
- Machine learning (1)
- Mesityl and phenyl groups (1)
- Metal complexes (1)
- Molecular dynamics simulation (1)
- Non-ionic deep eutectic solvents (1)
- Pharmaceutical industry (1)
- Pharmaceutical synthesis (1)
- Phosphaalkynes (1)
- Polar solvent (tetrahydrofuran) (1)
- Protein language models (1)
- Protein structures (1)
- Pt(0) and Ni(0) (1)
- Pt(0)-mediated C–CP bond activation (1)
- Reaction intermediates (1)
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Articles 1 - 3 of 3
Full-Text Articles in Chemistry
Accurate Estimation Of Ethanol Content In Fruit Juices Using Cielab Color Space And Chemometrics Via Smartphone-Based Digital Image Colorimetry, Chairul Ichsan, Yasir Amrulloh, Desti Erviana
Accurate Estimation Of Ethanol Content In Fruit Juices Using Cielab Color Space And Chemometrics Via Smartphone-Based Digital Image Colorimetry, Chairul Ichsan, Yasir Amrulloh, Desti Erviana
Makara Journal of Science
This study aims to investigate the optimal color space and chemometric technique for digital image colorimetry to determine ethanol content (% v/v) in apple, orange, and grape juices, using potassium dichromate (K2Cr2O7) under acidic conditions. The accuracy of colorimetric–chemometric integration across various color spaces (RGB, HSV, CIELab, CMYK, CIELuv, CIEXYZ, and CIELch) was benchmarked against UV–Vis spectrophotometry using metrics such as coefficient of determination (R²), mean absolute percentage error (MAPE), and root–mean–squared error (RMSE). Various chemometric techniques (PLS, PCR, MLR, multivariable–SVR, and multivariable NN regression) were evaluated. Results demonstrate that combining the CIELab color …
Mechanistic Investigation Of C—C Bond Activation Of Phosphaalkynes With Pt(0) Complexes, Roberto M. Escobar, Abdurrahman C. Ateşin, Christian Müller, William D. Jones, Tülay Ateşin
Mechanistic Investigation Of C—C Bond Activation Of Phosphaalkynes With Pt(0) Complexes, Roberto M. Escobar, Abdurrahman C. Ateşin, Christian Müller, William D. Jones, Tülay Ateşin
Research Symposium
Carbon–carbon (C–C) bond activation has gained increased attention as a direct method for the synthesis of pharmaceuticals. Due to the thermodynamic stability and kinetic inaccessibility of the C–C bonds, however, activation of C–C bonds by homogeneous transition-metal catalysts under mild homogeneous conditions is still a challenge. Most of the systems in which the activation occurs either have aromatization or relief of ring strain as the primary driving force. The activation of unstrained C–C bonds of phosphaalkynes does not have this advantage. This study employs Density Functional Theory (DFT) calculations to elucidate Pt(0)-mediated C–CP bond activation mechanisms in phosphaalkynes. Investigating the …
Molecular Understanding And Design Of Deep Eutectic Solvents And Proteins Using Computer Simulations And Machine Learning, Usman Lame Abbas
Molecular Understanding And Design Of Deep Eutectic Solvents And Proteins Using Computer Simulations And Machine Learning, Usman Lame Abbas
Theses and Dissertations--Chemical and Materials Engineering
Hydrophobic deep eutectic solvents (DESs) have emerged as excellent extractants. A major challenge is the lack of an efficient tool to discover DES candidates. Currently, the search relies heavily on the researchers’ intuition or a trial-and-error process, which leads to a low success rate or bypassing of promising candidates. DES performance depends on the heterogeneous hydrogen bond environment formed by multiple hydrogen bond donors and acceptors. Understanding this heterogeneous hydrogen bond environment can help develop principles for designing high performance DESs for extraction and other separation applications. This work investigates the structure and dynamics of hydrogen bonds in hydrophobic DESs …