Results 111 to 120 of about 405,638 (322)

London Dispersion versus Intramolecular Hydrogen Bond in Bis‐Pyridines: How Accurate Is DFT for Competing Noncovalent Interactions in the Condensed Phase?

open access: yesChemistry – A European Journal, EarlyView.
A test system of 14 singly protonated bis‑pyridine salts, with varying H‑bonded and London dispersion interactions, was designed to systematically study non‑covalent interactions across the gas, solution, and solid phases. A good correlation between the 1H chemical shift and the N‐H–N angle from the crystal structures was established.
Adélaïde Savoy   +3 more
wiley   +1 more source

Recipe‐Free Synthesis of Optimal Operation Trajectories for Batch Processes Based on Process Models

open access: yesChemie Ingenieur Technik, EarlyView.
Optimal operation strategies for complete batch cycles that start and end in a cold and empty state are obtained based on an explicit formulation of all constraints and optimization. Benefits and limitations of the approach are assessed. A case study on a batch distillation column demonstrates improvement over a traditional recipe‐based benchmark ...
Torben Talis   +3 more
wiley   +1 more source

Default reasoning in a terminological logic

open access: yesCOMPUTING AND INFORMATICS, 1995
Summary: Terminological logics (TLs) are knowledge representation formalisms of considerable applicative interest, as they are specifically oriented to the vast class of application domains that are describable by means of taxonomic organizations of complex objects.
Sebastiani F, Straccia U
openaire   +2 more sources

Optimization and predictive modelling of biodiesel production from waste cooking oil catalyzed by blast furnace slag geopolymer using RSM and machine learning

open access: yesThe Canadian Journal of Chemical Engineering, EarlyView.
Abstract Biodiesel production from waste cooking oil (WCO) has emerged owing to growing interest in sustainable energy sources. Geopolymers synthesized from industrial wastes, such as blast furnace slag (BFS), are promising catalysts because of their environmental benefits and catalytic properties.
Pascal Mwenge   +3 more
wiley   +1 more source

A New Research into Default Logic

open access: yesInformation and Computation, 1996
AbstractIn previous papers some important properties of extensions of general default theories were given. In order to dedicate further research to default logic, a characterization of extensions is presented again and some new algorithms for reasoning tasks in default logic are presented in this paper.
openaire   +2 more sources

MS2DECIDE: Aggregating Multiannotated Tandem Mass Spectrometry Data with Decision Theory Enhances Natural Products Prioritization

open access: yesChemistry–Methods, EarlyView.
Tandem mass spectrum to decision (MS2DECIDE) leverages decision theory and expert knowledge to aggregate the outputs of three widely used annotation tools (GNPS, Sirius, and ISDB‐LOTUS) and compute a recommendation for targeting natural products with regard to their potential novelty.
Yassine Mejri   +7 more
wiley   +1 more source

Drilling Rig Hoisting Platform Security Monitoring System Design and Application

open access: yesMachines, 2017
Drilling rig hoisting platform security monitoring system has played a very important role in oil exploration. And drilling parameters and working condition of workers are particularly important, because these parameters indicate that whether the ...
Junjiang He, Min Luo
doaj   +1 more source

GenoStaR: An R Package for Genotype to Star Allele Conversion for Major Cytochrome P450 Family of Genes

open access: yesClinical Pharmacology &Therapeutics, EarlyView.
Pharmacogenomics enables the personalization of drug therapy by linking genetic variations to differences in drug metabolism, efficacy, and risk of adverse reactions. Genetic polymorphisms within cytochrome P450 (CYP) genes significantly affect enzyme activity, influencing drug plasma levels, responses, and safety.
Alex J. Coulter   +4 more
wiley   +1 more source

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