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open access: yesJournal of Adolescent Health, 2021
openaire   +1 more source

Quantum Chemistry Investigation of Linear and Nonlinear (chir)optical Properties of Oligoamide Foldamers

open access: yesChemistryEurope, EarlyView.
The linear and nonlinear (chir)optical properties of four oligoamide foldamers with different donor groups are studied by means of time‐dependent density functional theory calculations. It is shown that stronger donors yield larger hyperpolarizabilities due to low‐lying charge–transfer states. The agreement with the experiments concerning the key bands
Komlanvi Sèvi Kaka   +5 more
wiley   +1 more source

Correcting Errors in the Adsorbed Intermediates of CO2 Electroreduction

open access: yesCarbon Energy, EarlyView.
Flying over Jacob's ladder of density functional approximations: chemical accuracy in the DFT‐based modeling of CO2 reduction electrocatalysis can be approached with our simple semiempirical method to deconvolute and correct gas‐phase errors and adsorbed‐phase errors.
Ricardo Urrego‐Ortiz   +5 more
wiley   +1 more source

Generating performance portable code using rewrite rules: from high-level functional expressions to high-performance OpenCL code

open access: yesACM SIGPLAN International Conference on Functional Programming, 2015
Michel Steuwer   +3 more
semanticscholar   +1 more source

Optimization of a reactor for biostimulant production with emphasis on the economic aspects of hydrolysis

open access: yesThe Canadian Journal of Chemical Engineering, EarlyView.
Abstract Biostimulants are increasingly used in agriculture to promote plant growth, improve stress tolerance, and support sustainable farming practices. One common method of production is chemical hydrolysis of protein‐rich waste, such as tannery by‐products, offering an economical and eco‐friendly alternative to conventional raw materials.
Karel Kolomazník   +3 more
wiley   +1 more source

Rank‐based estimation of propensity score weights via subclassification

open access: yesCanadian Journal of Statistics, EarlyView.
Abstract Propensity score (PS) weighting estimators are widely used for causal effect estimation and enjoy desirable theoretical properties, such as consistency and potential efficiency under correct model specification. However, their performance can degrade in practice due to sensitivity to PS model misspecification.
Linbo Wang   +3 more
wiley   +1 more source

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