Supramolecular Host‐Guest Complexation Dynamics by Cost‐Efficient Electronic Structure Methods
Chemistry – A European Journal, EarlyView.We present a cost‐effective multilevel workflow for the kinetic profiling of host–guest systems, illustrated with cucurbit[6]uril and alkylammonium cations. The method combines rapid docking and reaction path searches at the semi‐empirical level, with refinement of the results using modern density functional theory, accurately reproducing experiment ...
Thomas Gasevic +6 more
wiley +1 more source
Revisiting the Plausibility Effect in Remembering Truth and Falsity: An Analysis of Underlying Memory and Guessing Processes. [PDF]
J CognFord D, Nadarevic L.
europepmc +1 more source
Calix[4]arene Design for Enhanced Carbon Capture via Topological Learning
Chemistry – A European Journal, EarlyView.ABSTRACT Solid direct air capture (S‐DAC) technologies have the potential to remove pre‐existing CO2 from the atmosphere by taking advantage of hydrophobic materials that will retain CO2 through physisorption and separating it from the abundant water molecules. Calix[n]arenes are highly tunable and versatile complexes with inherent hydrophobic cavities,
Jeffrey A. Laub +1 more
wiley +1 more source
Secure authentication using a multidimensional retinal biometric encryption method. [PDF]
Sci RepBanu Y, Rath BK, Gountia D.
europepmc +1 more source
A Short‐Cut Design Approach to Evaluate Reboiler Designs in Vapor Recompression Scenarios
Chemie Ingenieur Technik, EarlyView.A short‐cut model framework that incorporates mechanical vapor recompression (MVR) requirements into reboiler design is presented, which is particularly beneficial during early process development with limited data or initial feasibility assessments.
Franziska Lais +2 more
wiley +1 more source
Sources of individual variability in a pragmatic reference game: Effects of logical reasoning and Theory of Mind. [PDF]
PLoS OneMayn A, Demberg V.
europepmc +1 more source
The Canadian Journal of Chemical Engineering, EarlyView.Abstract We develop a delay‐aware estimation and control framework for a non‐isothermal axial dispersion tubular reactor modelled as a coupled parabolic‐hyperbolic PDE system with recycle‐induced state delay. The infinite‐dimensional dynamics are preserved without spatial discretization by representing the delay as a transport PDE and adopting a late ...
Behrad Moadeli, Stevan Dubljevic
wiley +1 more source
Delays reduce culprit-presence detection but do not affect guessing-based selection in response to lineups. [PDF]
Sci RepTherre A +5 more
europepmc +1 more source
A‐optimal model‐based design of experiments for processes with uncertain inputs
The Canadian Journal of Chemical Engineering, EarlyView.Abstract Model‐based design of experiments (MBDoE) techniques are tools for selecting experimental conditions that enable accurate parameter estimation for mechanistic models. Most MBDoE approaches assume that the selected experimental conditions will be implemented perfectly, without uncertainties in the independent variables.
Bright Ofori +3 more
wiley +1 more source