Results 111 to 120 of about 17,173,168 (192)

Modeling and analysis of non-isothermal chemical reaction networks

, 2018
In this dissertation, we use different approaches to the geometric modeling and analysis of non-isothermal mass action kinetics chemical reaction networks. These approaches can be divided into two classes: one based on the port-Hamiltonian system theory, and the other based on the theory of contact systems.
openaire   +1 more source

Proto-Biosignatures and Planetary Geochemical Metabolism: A Thermodynamic Screening Model of Prebiotic Geochemical Organization. [PDF]

Life (Basel)
Spoto SE.
europepmc   +1 more source

CRITERIA: A network decomposition and elementary flux mode translation-based tool for computing equilibria of biochemical systems. [PDF]

PLoS Comput Biol
Villejo EJV, Los Reyes V AA, Hernandez BS.   +2 more
europepmc   +1 more source

Predicting organic reaction outcomes with weisfeiler-lehman network

, 2019
The prediction of organic reaction outcomes is a fundamental problem in computational chemistry. Since a reaction may involve hundreds of atoms, fully exploring the space of possible transformations is intractable.
Jaakkola, Tommi S, Jin, Wengong, Coley, Connor Wilson, Barzilay, Regina   +3 more
core  

Numerical investigation and ANN-assisted prediction of temperature amplitude and radiative heat transfer performance of MHD gold-water nanofluid over thin-walled heat exchanger plate. [PDF]

Discov Nano
Salih AAM, Ullah Z, Merga FE, Benaissa M, Ghernaout D, Marzouki R, Ben Khedher N.   +6 more
europepmc   +1 more source

Improvements in chemical reaction pathway exploration algorithms and dataset generation. [PDF]

Sci Data
Dong Z, Zhang H, Li B, Mi S, Yin J, Wang J, Ma J, Zhu T.   +7 more
europepmc   +1 more source

BayesianKAN: A reaction condition optimization framework integrating Kolmogorov-Arnold network and Bayesian optimization. [PDF]

Smart Mol
Wang J, Zhao Y, Yi P, Duan L, Meng Q, Liu Q.   +5 more
europepmc   +1 more source

Using MR-chordless circuits for efficient enumeration of autocatalytic cores in large chemical reaction networks. [PDF]

J Cheminform
Golnik R, Vassena N, Stadler PF, Gatter T, Gatter T.   +4 more
europepmc   +1 more source

Modeling the radiolysis in H₂O : HCOOH ice: connecting laboratory experiments with astronomical measurements. [PDF]

RSC Adv
Fargnoli CMF, Moraes L, Pilling S.
europepmc   +1 more source

CoNtRol:an open source framework for the analysis of chemical reaction networks [PDF]

, 2014
Donnell, Pete, Pantea, Casian, Banaji, Murad, Marginean, Anca   +3 more
core   +1 more source