Results 11 to 20 of about 1,192,891 (278)
Modeling and Simulating Chemical Reactions [PDF]
SIAM Review, 2008 The author presents basic concepts in modelling, using the example of coupled chemical reactions. Four points are examplified: the necessity of modeling assumptions, the need of a multiscale analysis in order to cope with very different characteristic times of the system, a good understanding of deterministic versus probabilistic source of the models ...
Desmond J. Higham, Martínez-Urreaga J.
openaire +10 more sources
Accelerating the inference of string generation-based chemical reaction models for industrial applications [PDF]
Journal of CheminformaticsTransformer-based, template-free SMILES-to-SMILES translation models for reaction prediction and single-step retrosynthesis are of interest to computer-aided synthesis planning systems, as they offer state-of-the-art accuracy.
Mikhail Andronov +4 more
doaj +2 more sources
Chemical knowledge-informed framework for privacy-aware retrosynthesis learning [PDF]
Nature CommunicationsChemical reaction data is a pivotal asset, driving advances in competitive fields such as pharmaceuticals, materials science, and industrial chemistry.
Guikun Chen +5 more
doaj +2 more sources
Evaluation of mental models of prospective science teachers on chemical reactions [PDF]
Journal of Pedagogical Research, 2021 The aim of this study is to examine prospective science teachers' (PSTs) mental models and meanings for the concept of chemical reaction. For this purpose, this study adopted a phenomenological research design including 48 PSTs.
Volkan Bilir, Sedat Karaçam
doaj +1 more source
The SIR dynamic model of infectious disease transmission and its analogy with chemical kinetics [PDF]
PeerJ Physical Chemistry, 2020 Mathematical models of the dynamics of infectious disease transmission are used to forecast epidemics and assess mitigation strategies. In this article, we highlight the analogy between the dynamics of disease transmission and chemical reaction kinetics ...
Cory M. Simon
doaj +2 more sources
On Quantitative Comparison of Chemical Reaction Network Models [PDF]
Electronic Proceedings in Theoretical Computer Science, 2019 Chemical reaction networks (CRNs) provide a convenient language for modelling a broad variety of biological systems. These models are commonly studied with respect to the time series they generate in deterministic or stochastic simulations. Their dynamic
Ozan Kahramanoğulları
doaj +1 more source
The GRETOBAPE Gas-phase Reaction Network: The Importance of Being Exothermic
The Astrophysical Journal Supplement Series, 2023 The gas-phase reaction networks are the backbone of astrochemical models. However, due to their complexity and nonlinear impact on the astrochemical modeling, they can be the first source of error in the simulations if incorrect reactions are present ...
Lorenzo Tinacci +7 more
doaj +1 more source
Comparison of chemical reaction kinetic models for corn cob pyrolysis
Energy Reports, 2020 This study used thermogravimetric analysis to investigate activation energy and pre-exponential factor of corn cob pyrolysis via various model-free methods.
Kiattikhoon Phuakpunk +2 more
doaj +1 more source
Química Nova, 2008 A diagnostic instrument was developed to evaluate the basic chemistry concepts held by freshmen students of the three Chemistry undergraduate courses offered by the University of São Paulo.
Carmen Fernandez +3 more
doaj +1 more source
Fuelling the Digital Chemistry Revolution with Language Models
CHIMIA, 2023 The RXN for Chemistry project, initiated by IBM Research Europe – Zurich in 2017, aimed to develop a series of digital assets using machine learning techniques to promote the use of data-driven methodologies in synthetic organic chemistry.
Antonio Cardinale +12 more
doaj +1 more source