A5037591270- Computational Drug Discovery Methods
- Machine Learning in Materials Science
- Advanced Chemical Physics Studies
- Analytical Chemistry and Chromatography
- Catalysis and Oxidation Reactions
- Metabolomics and Mass Spectrometry Studies
- Free Radicals and Antioxidants
- Scientific Measurement and Uncertainty Evaluation
- Advanced Synthetic Organic Chemistry
- Chemical synthesis and alkaloids
- Sulfur-Based Synthesis Techniques
- Various Chemistry Research Topics
- Medical Imaging Techniques and Applications
- NMR spectroscopy and applications
- Molecular spectroscopy and chirality
- Chemistry and Chemical Engineering
- Asymmetric Hydrogenation and Catalysis
- Scientific Research and Discoveries
- Crystallography and molecular interactions
Colorado State University
2018-2024
<ns4:p>GoodVibes is an open-source Python toolkit for processing the results of quantum chemical calculations. Thermochemical data are not simply parsed, but evaluated by evaluation translational, rotational, vibrational and electronic partition functions. Changes in concentration, pressure, temperature can be applied, deficiencies rigid rotor harmonic oscillator treatment corrected. Vibrational scaling factors also applied automatic detection level theory basis set. Absolute relative...
ConspectusMachine-readable chemical structure representations are foundational in all attempts to harness machine learning for the prediction of reactivities, selectivities, and properties directly from molecular structure. The featurization discrete structures into a continuous vector space is critical phase undertaken before model selection, development new ways quantitatively encode molecules an active area research. In this Account, we highlight application suitability different...
The ability to relate substituent electronic effects chemical reactivity is a cornerstone of physical organic chemistry and Linear Free Energy Relationships. computation parameters increasingly attractive since they can be obtained rapidly for structures substituents without available experimental data applied beyond aromatic substituents, example, in studies transition metal complexes aliphatic radical systems. Nevertheless, the description "top-down" macroscopic observables, such as...
In this report, we detail two distinct synthetic approaches to calyciphylline A-type
The ability to relate substituent electronic effects chemical reactivity is a cornerstone of physical organic chemistry and Linear Free Energy Relationships. computation parameters increasingly attractive since they can be obtained rapidly for structures substituents without available experimental data applied beyond aromatic substituents. Nevertheless, the description “top-down” macroscopic observables, such as Hammett using “bottom-up” computational approach, poses several challenges...
The ability to relate substituent electronic effects chemical reactivity is a cornerstone of physical organic chemistry and Linear Free Energy Relationships. computation parameters increasingly attractive since they can be obtained rapidly for structures substituents without available experimental data applied beyond aromatic substituents. Nevertheless, the description “top-down” macroscopic observables, such as Hammett using “bottom-up” computational approach, poses several challenges...