Prediction of silica nanoparticle biodistribution using a calibrated physiologically based model: Unbound fraction and elimination rate constants for the kidneys and phagocytosis identified as major determinants. [PDF]
Int J Clin Pharmacol TherParrot M +5 more
europepmc +1 more source
Structure-emission relationship of some coumarin laser dyes and related molecules: Prediction of radiative energy dissipation and the intersystem crossing rate constants. [PDF]
Turk J Chem, 2023 Abdel-Mottaleb MSA.
europepmc +1 more source
Handbook of Establishing and Maintaining Oxygen‐Free Atmospheres
Advanced Engineering Materials, EarlyView.This study presents a practical framework for creating oxygen‐free atmospheres at ambient pressure using silane‐doped inert gases. The results show that ultra‐low oxygen levels and strongly reduced water content can be achieved through controlled silane dosing, drying systems, and sensor monitoring.
Sascha Jan Zimmermann +3 more
wiley +1 more source
Rate Constants and Energetics of the H<sub>2</sub>SiO + H Reaction System: RP-VTST/MT and VRC Calculations. [PDF]
J Comput ChemPontes MAP +4 more
europepmc +1 more source
A method of incorporating rate constants as kinetic constraints in molecular dynamics simulations. [PDF]
Proc Natl Acad Sci U S A, 2021 Brotzakis ZF, Vendruscolo M, Bolhuis PG.
europepmc +1 more source
Additive Gaussian Process Regression for Predictive Design of High‐Performance, Printable Silicones
Advanced Engineering Materials, EarlyView.A chemistry‐aware design framework for tuning printable polydimethylsiloxane (PDMS) for vat photopolymerization (VPP) is developed using additive Gaussian process (GP) modeling. Polymer network mechanics informs variable groupings, feasible formulation constraints, and interaction variables.
Roxana Carbonell +3 more
wiley +1 more source
Predicting photodegradation rate constants of water pollutants on TiO<sub>2</sub> using graph neural network and combined experimental-graph features. [PDF]
Sci RepV Solout M, Ghasemi JB.
europepmc +1 more source
Charge-Separation and Charge-Recombination Rate Constants in a Donor-Acceptor Buckybowl-Based Supramolecular Complex: Multistate and Solvent Effects. [PDF]
J Phys Chem A, 2021 Cerdá J, Calbo J, Ortí E, Aragó J.
europepmc +1 more source
Effect of Oxygen Content on Surface and Subsurface Integrity During Turning of Ti–6Al–4V
Advanced Engineering Materials, EarlyView.This study examines how oxygen content in the ambient atmosphere affects the surface and subsurface properties of Ti–6Al–4V during turning. Results show that oxygen does not influence surface roughness. However, machining in an extremely high vacuum‐adequate atmosphere increases surface hardness by up to 7.8% and induces compressive residual stresses ...
Benjamin Bergmann +3 more
wiley +1 more source
Quantitative prediction of rate constants and its application to organic emitters. [PDF]
Nat CommunShizu K, Kaji H.
europepmc +1 more source