373 results on '"Broadbelt, Linda J."'
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2. Pickaxe: a Python library for the prediction of novel metabolic reactions
3. Understanding ceiling temperature as a predictive design parameter for circular polymers
4. Catalyst metal-ligand design for rapid, selective, and solventless depolymerization of Nylon-6 plastics
5. Coupling chemistry and biology for the synthesis of advanced bioproducts
6. A dynamic nonlinear optimization framework for learning data-driven reduced-order microkinetic models
7. A dynamic kinetic model captures cell-free metabolism for improved butanol production
8. Microkinetic modeling of the homogeneous thermal oligomerization of ethylene to liquid fuel-range hydrocarbons.
9. Design principles for intrinsically circular polymers with tunable properties
10. Curating a comprehensive set of enzymatic reaction rules for efficient novel biosynthetic pathway design
11. Propene oligomerization on Beta zeolites: Development of a microkinetic model and experimental validation
12. Selective production of glycolaldehyde via hydrothermal pyrolysis of glucose: Experiments and microkinetic modeling
13. Redesigned Nylon 6 Variants with Enhanced Recyclability, Ductility, and Transparency.
14. Topology-Accelerated and Selective Cascade Depolymerization of Architecturally Complex Polyesters.
15. Application of automated network generation for retrosynthetic planning of potential corrosion inhibitors.
16. Ligands, Receptors, and Transcription Factors that Mediate Inter-Cellular and Intra-Cellular Communication during Ovarian Follicle Development
17. Application and comparison of derivative-free optimization algorithms to control and optimize free radical polymerization simulated using the kinetic Monte Carlo method
18. Structural Relaxation of Polymer Glasses at Surfaces, Interfaces, and In Between
19. BioMOL: A Computer-Assisted Biological Modeling Tool for Complex Chemical Mixtures and Biological Processes at the Molecular Level
20. Catalyst Screening through Quantum Chemical Calculations and Microkinetic Modeling: Hydrolysis of Carbon Dioxide
21. Evaluating enzymatic synthesis of small molecule drugs
22. Role of neighboring domains in determining the magnitude and direction of Tg-confinement effects in binary, immiscible polymer systems
23. Dynamic genome-scale cell-specific metabolic models reveal novel inter-cellular and intra-cellular metabolic communications during ovarian follicle development
24. Toward understanding the activity of cobalt carbonic anhydrase: A comparative study of zinc- and cobalt-cyclen
25. Microkinetic modeling of CO2 hydrolysis over Zn-(1,4,7,10-tetraazacyclododecane) catalyst based on first principles: Revelation of rate-determining step
26. Insights into the Chemistry of the Homogeneous Thermal Oligomerization of Ethylene to Liquid-Fuel-Range Hydrocarbons.
27. MINEs: open access databases of computationally predicted enzyme promiscuity products for untargeted metabolomics
28. Microkinetic modeling of the autoxidative curing of an alkyd and oil-based paint model system
29. Insights into the complexity of chiral recognition by a three-point model
30. Microkinetic modeling of cis-cyclooctene oxidation on heterogeneous Mn–tmtacn complexes
31. The impact of adhesion peptides within hydrogels on the phenotype and signaling of normal and cancerous mammary epithelial cells
32. DFT investigation of hydroperoxide decomposition over copper and cobalt sites within metal-organic frameworks
33. Detailed mechanistic modeling of poly(styrene peroxide) pyrolysis using kinetic Monte Carlo simulation
34. Elucidating steric effects on enantioselective epoxidation catalyzed by (salen)Mn in metal-organic frameworks
35. 2-Keto acids to branched-chain alcohols as biofuels: Application of reaction network analysis and high-level quantum chemical methods to understand thermodynamic landscapes
36. Computational evaluation of factors governing catalytic 2-keto acid decarboxylation
37. Exploring De Novo metabolic pathways from pyruvate to propionic acid
38. Probing Heterodimer and Multiadsorbate Hydrocarbon Adsorption Trends in the MFI Framework.
39. Detailed mechanistic modeling of high-density polyethylene pyrolysis: Low molecular weight product evolution
40. Microkinetic analysis of the epoxidation of styrene catalyzed by (porphyrin)Mn encapsulated in molecular squares
41. MINE 2.0: enhanced biochemical coverage for peak identification in untargeted metabolomics.
42. Catalytic Conversion of Alkenes on Acidic Zeolites: Automated Generation of Reaction Mechanisms and Lumping Technique.
43. Brønsted-Evans-Polanyi relationships for C–C bond forming and C–C bond breaking reactions in thiamine-catalyzed decarboxylation of 2-keto acids using density functional theory
44. Computational screening of novel thiamine-catalyzed decarboxylation reactions of 2-keto acids
45. Hydrogenated amorphous silicon nanostructures: novel structure–reactivity relationships for cyclization and ring opening in the gas phase
46. Quantum chemical determination of stable intermediates for alkene epoxidation with Mn-porphyrin catalysts
47. A DFT study of adsorption of intermediates in the NO x reduction pathway over BaNaY zeolites
48. Reaction pathways to dimer in polystyrene pyrolysis: A mechanistic modeling study
49. Solvent effects in the epoxidation reaction of 1-hexene with titanium silicalite-1 catalyst
50. The Role of Oxazolidinones in l-Proline-Assisted Aldol-Type Reactions
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