A5074996044- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Machine Learning in Materials Science
- N-Heterocyclic Carbenes in Organic and Inorganic Chemistry
- Asymmetric Hydrogenation and Catalysis
- Metal-Catalyzed Oxygenation Mechanisms
- Coordination Chemistry and Organometallics
- Analytical Chemistry and Chromatography
- Artificial Immune Systems Applications
- Advanced Chemical Physics Studies
- Thermal and Kinetic Analysis
- Metal complexes synthesis and properties
- Organometallic Complex Synthesis and Catalysis
- SARS-CoV-2 and COVID-19 Research
- AI in cancer detection
- Synthetic Organic Chemistry Methods
- Artificial Intelligence in Healthcare and Education
- Crystallography and molecular interactions
- Mass Spectrometry Techniques and Applications
- Catalysis and Hydrodesulfurization Studies
- Computational Drug Discovery Methods
- Magnetism in coordination complexes
- Synthesis and characterization of novel inorganic/organometallic compounds
- Nuclear reactor physics and engineering
- Catalytic C–H Functionalization Methods
Oak Ridge National Laboratory
2023-2025
Battelle
2024
University of Tennessee at Knoxville
2017-2024
National Technical Information Service
2024
Office of Scientific and Technical Information
2024
University of South Carolina Aiken
2020
The University of Texas MD Anderson Cancer Center
2018
A group of copper complexes supported by polydentate pyridylamide ligands H2bpda and H2ppda were synthesized characterized. The two Cu(II) dimers [CuII2(Hbpda)2(ClO4)2] (1) [CuII2(ppda)2(DMF)2] (2) constructed using neutral to react with salts. Although the showed similar structural features, second-sphere interactions affect structures differently. With application Et3N, tetranuclear cluster (HNEt3)[CuII4(bpda)2(μ3-OH)2(ClO4)(DMF)3](ClO4)2 (3) hexanuclear...
Rapid advances in science challenge the timely adoption of evidence-based care community settings. To bridge gap between what is possible and practiced, we researched approaches to developing an artificial intelligence (AI) application that can provide real-time patient-specific decision support.The Oncology Expert Advisor (OEA) was designed simulate peer-to-peer consultation with three core functions: patient history summarization, treatment options recommendation, management advisory....
The work presented in this study highlights an interesting and growing area the biochemical separations field. Biochemical of 2,3-butanediol from a fermentation broth presents non-trivial multifaceted task that requires careful consideration deep understanding solvent-solute interactions present mixture. In study, we have developed database 39,397 containing data with unique pairs, their SMILES string representation solubility pair. We further partitioned these into organic aqueous subsets...
Catalysis informatics has received tremendous attention in recent years as a tool to design catalysts and discover unique descriptors that capture the relationships between chemical properties catalytic performance. One of stop-gaps understanding effects, which is often ignored limits deployment data science tools, relates lack uniform data. The cleavage C–X (X= H, C, N, O) bonds relevant many fundamental processes. In this Perspective, we performed analytics on four groups reactions are...
We have explored the ligand topology of high-valent Fe( iv )–oxo complexes for screening a large molecular database with machine learning.
The nature of donor–acceptor interactions is important for the understanding dative bonding and can provide vital insights into many chemical processes. Here, we have performed a computational study to elucidate substantial differences between different types interactions. For this purpose, data set 20 molecular complexes stabilized by bonds was developed (DAT20). A benchmark that considers popular density functionals with respect accurate quantum interaction energies geometries revealed two...
A chiral tetra-NHC iron( ii ) complex and its disparate reactivity with multiple organic azides is reported.
A comprehensive computational study on the underlying reactivity of iron tetra-NHC complexes for C 2 + N 1 aziridination catalysis is presented.
We describe the preparation of cis-bis(η1,η2-2,2-dimethylpent-4-en-1-yl)rhodate(I) anion, cis-[Rh(CH2CMe2CH2CH═CH2)2]−, and interaction this species with Li+ both in solution solid state. For lithium(diethyl ether) salt [Li(Et2O)][Rh(CH2CMe2CH2CH═CH2)2], VT-NMR 1H{7Li} NOE NMR studies toluene-d8 show that cation is close proximity to dz2 orbital rhodium. In solid-state structure lithium(12-crown-4) [Li(12-crown-4)2][Li{Rh(CH2CMe2CH2CH═CH2)2}2], one lithium atom surrounded by two...