A5071497351- Advanced Chemical Physics Studies
- Per- and polyfluoroalkyl substances research
- Inorganic Fluorides and Related Compounds
- Catalysis and Oxidation Reactions
- Crystallography and molecular interactions
- Fluorine in Organic Chemistry
- Luminescence Properties of Advanced Materials
- Effects and risks of endocrine disrupting chemicals
- Chemical Reactions and Mechanisms
- Carbohydrate Chemistry and Synthesis
- Catalytic Processes in Materials Science
- Glycosylation and Glycoproteins Research
- X-ray Diffraction in Crystallography
- Inorganic Chemistry and Materials
- Crystallization and Solubility Studies
- Proteoglycans and glycosaminoglycans research
- CO2 Reduction Techniques and Catalysts
- Free Radicals and Antioxidants
- Machine Learning in Materials Science
- Ammonia Synthesis and Nitrogen Reduction
- Photochemistry and Electron Transfer Studies
- Organic Light-Emitting Diodes Research
- Toxic Organic Pollutants Impact
- Protein Structure and Dynamics
- Supramolecular Chemistry and Complexes
Michigan State University
2020-2025
Auburn University
2018-2020
Heriot-Watt University
2014-2017
Simultaneous control of the kinetics and thermodynamics two different types covalent chemistry allows pathway selectivity in formation hydrogelating molecules from a complex reaction network. This can lead to range hydrogel materials with vastly properties, starting set simple compounds conditions. Chemical between trialdehyde tuberculosis drug isoniazid form one, two, or three hydrazone connectivity products, meaning kinetic gelation pathways be addressed. Simultaneously, either keto an...
Peroxisome proliferator receptor gamma (PPARγ), a type II nuclear receptor, fundamental in the regulation of genes, glucose metabolism, and insulin sensitization has been shown to be impacted by per- poly-fluoroalkyl substances (PFASs). To consider influence PFASs upon PPARγ, molecular interactions 27 have investigated. Two binding sites identified on PPARγ homodimer structure: dimer pocket ligand pocket, former never studied prior. Molecular dynamics calculations were performed gain...
We here describe the design, synthesis, and biological activity of novel ornithine decarboxylase (ODC) inhibitors that show significantly higher potency in vitro than α-difluoromethylornithine (DFMO), a U.S. Food Drug Administration (FDA) approved drug. report two X-ray structures ODC complexed with new inhibitors, computational docking, molecular dynamics, binding free energy calculations to validate experimental models. The reveal covalent adducts pyridoxal phosphate (PLP) are formed...
Neutral and positively charged calcium ammonia complexes are investigated by means of high-level quantum chemical calculations. We report optimal structures, binding energies, vibrational spectra for Ca(NH3)1-80,+. The bigger Ca(NH3)6-80,+ can be classified as solvated electron precursors (SEPs) best described a Ca(NH3)6-82+ core with two or one peripheral electrons. In their ground state, only ∼10% the outer density is estimated to within van der Waals radius. For these systems, we...
Computational chemistry provides a powerful route to determine thermochemical properties. For transition metal thermochemistry, typically, high-level quantum methodologies are required. Ab initio composite methods – which aim replicate the predictions possible from method/advanced basis set with series of lower-level methods/basis sets reduce computational cost have proven be effective for species, better than chemical accuracy energetics (<12 kJ mol−1), on average. While useful, provide...
Nuclear receptors are the fundamental building blocks of gene expression regulation and focus many drug targets. While binding to DNA, nuclear act as transcription factors, governing a multitude functions in human body. Peroxisome proliferator-activator receptor γ (PPARγ) retinoid X α (RXRα) form heterodimers with unique properties have primordial role insulin sensitization. This PPARγ/RXRα heterodimer has been shown be impacted by per- polyfluoroalkyl substances (PFAS) linked variety...
To fully utilize the immense potential of organic light-emitting transistors (OLETs), mechanism charge transfer in these devices needs to be better understood. The majority prior studies have leaned toward understanding either diodes (OLEDs) or field-effect transistors. Recently, there has been an interest use open-shell structures, which reported enhance spin density that is delocalized along planar π-conjugated backbone, ultimately affecting their and overall device performance efficiency....
Ground and excited electronic states of V(NH<sub>3</sub>)0,±6 complexes, investigated with <italic>ab initio</italic> structure theory, consist a V(NH<sub>3</sub>)<sub>6</sub><sup>2+</sup> core up to three electrons distributed over its periphery.
Fresh water sources, including lakes, such as the Great Lakes, are some of most important ecosystems in world. Despite importance these there is increasing concern about presence per- and polyfluoroalkyl substances (PFAS)─among prevalent contaminants our time─due to ability PFAS bioaccumulate persist environment, well its linkages detrimental human animal health effects. In this study, exposure on rainbow trout (Oncorhynchus mykiss) examined at molecular level, focusing impact binding alpha...
Multi-reference configuration interaction and coupled cluster calculations were carried out for the ground several low-lying excited electronic states PdO, PdO+, PdO-. Spin-orbit coupling, core-correlation effects, large correlation-consistent basis sets employed. We report bond lengths, spectroscopic constants, energetics, potential energy curves all of considered states. Our settle assignment previously recorded peaks experimental PdO- photoelectron spectrum. found that spin-orbit effects...
The lowest excited electronic states of the permanganate ion MnO4− are calculated using a hierarchy coupled cluster response approaches, as well time-dependent density functional theory. It is shown that while full linear with singles and doubles (or higher) performs well, represents stern test for approximate models, problems can be traced to very large orbital relaxation effects. TD-DFT reasonably robust although errors around 0.6 eV still observed. In order further investigate strong...
The neutral and charged yttrium metal-ammonia complexes, [Y(NH3)8]0,±, are investigated using state-of-the-art quantum chemical calculations. electronic structure of these complexes is described as an Y(NH3)83+ core with two, three, four electrons orbiting in its periphery. Unlike the so far reported solvated electron precursors containing alkali, alkaline earth or first-row transition metals, only ones which can accommodate eight ammonia ligands up to peripheral electrons. For species, two...
High-level quantum chemical calculations reveal the electronic structure of low-lying states RuO<sup>0,±</sup>, and that anion can activate OH bond water more readily.
Investigation of the ground and excited states RuO2+ is carried out using multireference quantum chemical methodologies. The electronic structure explored in detail, accurate spectroscopic constants for 12 are reported. Although ruthenium belongs to same group as iron, state 1Σ+ with a strong oxo character opposed 3Δ FeO2+ primarily oxyl character. To see effect different on O-H C-H bond activation processes, we studied its reaction one water or methane molecule. Reaction energies barriers...
We apply a wide range of correlated electronic structure approaches to the excited states Ni(CO)4 and Ni(CO) as model complexes saturated unsaturated transition metal carbonyls respectively understand performance each method, in addition setting benchmark data for these carbonyls. In particular, we coupled-cluster linear response hierarchy, complete-active-space self-consistent field theory, N-electron valence state multireference perturbation Monte Carlo configuration interaction,...
The f-block ab initio correlation consistent composite approach was used to predict the dissociation energies of lanthanide sulfides and selenides. Geometry optimizations were carried out using density functional theory coupled cluster singles, doubles, perturbative triples with one- two-component Hamiltonians. For calculations, relativistic effects accounted for by utilizing a third-order Douglas-Kroll-Hess Hamiltonian. Spin-orbit coupling addressed Breit-Pauli Hamiltonian within...
Abstract Proteoglycans (PGs), consisting of glycosaminoglycans (GAGs) linked with the core protein through a tetrasaccharide linkage region, play roles in many important biological events. The chemical synthesis PG glycopeptides is extremely challenging. In this work, enzymes required for chondroitin sulfate (CS) (CSPG) have been expressed and suitable sequence enzymatic reactions has established. To expedite CSPG synthesis, peptide acceptor was immobilized on solid phase glycan units were...
Complete active space self-consistent field (CASSCF) and multireference configuration interaction with Davidson correction (MRCI+Q) calculations have been carried out for lawrencium fluoride (LrF) oxide (LrO) molecules, detailing 19 20 electronic states LrF LrO, respectively. For LrF, two dissociation channels were considered, Lr(2P)+F(2P) Lr(2D)+F(2P). However, due to the more complex manifold of three computed: Lr(2P)+O(3P), Lr(2D)+O(3P), Lr(2P)+O(1D). In addition, equilibrium bond...
High level multireference calculations were performed for LuF a total of 132 states, including four dissociation channels Lu(2D) + F(2P), Lu(2P) and two Lu(4F) F(2P). The 6s, 5d, 6p orbitals lutetium, along with the valence 2p 3p fluorine, included in active space, allowing accurate description static dynamic correlation. F(2P) channel has intersystem spin crossings channels, which are discussed herein. To obtain spectroscopic constants, bond lengths, excited multi-reference configuration...
We investigate if a range of challenging spin systems can be described sufficiently well using Monte Carlo configuration interaction (MCCI) and the density matrix renormalization group (DMRG) in way that heads toward more “black box” approach. Experimental results other computational methods are used for comparison. The gap between lowest doublet quartet state methylidyne (CH) is first considered. then look at first‐row transition metal monocarbonyls: MCO when M titanium, vanadium, chromium,...
The discrepancy in single reference versus multireference guess orbitals the strongly correlated LuN.
Proteoglycans (PGs), consisting of glycosaminoglycans (GAGs) linked with the core protein through a tetrasaccharide linkage region, play roles in many important biological events. The chemical synthesis PG glycopeptides is extremely challenging. In this work, enzymes required for chondroitin sulfate (CS) (CSPG) have been expressed and suitable sequence enzymatic reactions has established. To expedite CSPG synthesis, peptide acceptor was immobilized on solid phase glycan units were directly...
Per- and polyfluoroalkyl substances (PFAS) are a group of environmental pollutants that have been linked to variety health problems in humans, including the disruption thyroid functions. Herein, for first time, impact PFAS on hormone synthesis is shown. Mid- long-chain by changing local hydrogen bond network as well required orientation hormonogenic residues, stopping production thyroxine (T4). Furthermore, toxic effects sulfonic more prominent than those carboxylic PFAS, highlighting...